diff --git a/.github/ISSUE_TEMPLATE/bug-report.md b/.github/ISSUE_TEMPLATE/bug-report.md
deleted file mode 100644
index eb589a4b36..0000000000
--- a/.github/ISSUE_TEMPLATE/bug-report.md
+++ /dev/null
@@ -1,34 +0,0 @@
----
-name: Bug Report
-about: Create a report for problems with ABACUS
-title: ''
-labels: Bug
-assignees: dyzheng
-
----
-
-## Describe the Bug
-A clear and concise description of what the bug is.
-The bug may results in:
-- abnormal interruption of the program,
-- systematic or randomized numerical error, or
-- relatively low efficiency.
-
-## Expected behavior
-A clear and concise description of what you expected to happen.
-
-## To Reproduce
-Steps to reproduce the behavior:
-1. [e.g. clone the source code from ...]
-2. [e.g. configure CMake with options ...]
-3. [e.g. build ABACUS with ...]
-4. [e.g. run ABACUS with ...]
-It is recommended to attach your calculation case here for the developers to reproduce the bug.
-
-## Environment
-- OS: [e.g. Ubuntu 20.04]
-- Compiler: [e.g. gcc 5.1.0]
-- Dependencies: [e.g. Intel MKL, OpenBLAS]
-
-## Additional Context
-Add any other context about the problem here.
diff --git a/.github/ISSUE_TEMPLATE/bug-report.yml b/.github/ISSUE_TEMPLATE/bug-report.yml
new file mode 100755
index 0000000000..c0b37dd566
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/bug-report.yml
@@ -0,0 +1,54 @@
+name: Bug Report
+description: Create a report for problems with ABACUS
+labels: Bug
+assignees:
+ - dyzheng
+body:
+- type: textarea
+ attributes:
+ label: Describe the bug
+ description: |
+ A clear and concise description of what the bug is. The bug may results in:
+ - abnormal interruption of the program,
+ - systematic or randomized numerical error, or
+ - relatively low efficiency.
+ validations:
+ required: true
+
+- type: textarea
+ attributes:
+ label: Expected behavior
+ description: |
+ A clear and concise description of what you expected to happen.
+
+- type: textarea
+ attributes:
+ label: To Reproduce
+ description: |
+ Steps to reproduce the behavior:
+ 1. [e.g. clone the source code from ...]
+ 2. [e.g. configure CMake with options ...]
+ 3. [e.g. build ABACUS with ...]
+ 4. [e.g. run ABACUS with ...]
+
+ It is recommended to attach your calculation case here for the developers to reproduce the bug.
+
+- type: textarea
+ attributes:
+ label: Environment
+ description: |
+ - OS: [e.g. Ubuntu 20.04]
+ - Compiler: [e.g. gcc 5.1.0]
+ - Dependencies: [e.g. Intel MKL, OpenBLAS]
+
+- type: textarea
+ attributes:
+ label: Additional Context
+ description: |
+ Add any other context about the problem here.
+- type: markdown
+ attributes:
+ value: >
+ Thanks for contributing š!
+
+
diff --git a/.github/ISSUE_TEMPLATE/feature-request.md b/.github/ISSUE_TEMPLATE/feature-request.md
deleted file mode 100644
index a02c404801..0000000000
--- a/.github/ISSUE_TEMPLATE/feature-request.md
+++ /dev/null
@@ -1,17 +0,0 @@
----
-name: Feature Request
-about: Suggest something more for ABACUS to do
-title: ''
-labels: Feature
-assignees: mohanchen
-
----
-
-## Background
-A clear and concise description of why this new feature is important.
-
-## Describe the solution you'd like
-A clear and concise description of what you want to happen.
-
-## Additional context
-Add any other context or screenshots about the feature request here.
diff --git a/.github/ISSUE_TEMPLATE/feature-request.yml b/.github/ISSUE_TEMPLATE/feature-request.yml
new file mode 100755
index 0000000000..d7428047ef
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/feature-request.yml
@@ -0,0 +1,33 @@
+name: Feature Request
+description: Suggest something more for ABACUS to do
+labels: Feature
+assignees:
+ - mohanchen
+
+body:
+- type: textarea
+ attributes:
+ label: Background
+ description: |
+ A clear and concise description of why this new feature is important.
+ validations:
+ required: true
+
+- type: textarea
+ attributes:
+ label: Describe the solution you'd like
+ description: |
+ A clear and concise description of what you want to happen.
+ validations:
+ required: true
+
+- type: textarea
+ attributes:
+ label: Additional Context
+ description: |
+ Add any other context or screenshots about the feature request here.
+
+- type: markdown
+ attributes:
+ value: >
+ Thanks for contributing š!
diff --git a/.github/ISSUE_TEMPLATE/functionality-request.md b/.github/ISSUE_TEMPLATE/functionality-request.md
deleted file mode 100644
index 1abcb6ef10..0000000000
--- a/.github/ISSUE_TEMPLATE/functionality-request.md
+++ /dev/null
@@ -1,17 +0,0 @@
----
-name: Functionality Request
-about: Suggest something more for ABACUS to do
-title: ''
-labels: enhancement
-assignees: mohanchen
-
----
-
-## Background
-A clear and concise description of why this new feature is important.
-
-## Describe the solution you'd like
-A clear and concise description of what you want to happen.
-
-## Additional context
-Add any other context or screenshots about the feature request here.
diff --git a/.github/ISSUE_TEMPLATE/help-wanted.md b/.github/ISSUE_TEMPLATE/help-wanted.md
deleted file mode 100644
index eb80e5d907..0000000000
--- a/.github/ISSUE_TEMPLATE/help-wanted.md
+++ /dev/null
@@ -1,10 +0,0 @@
----
-name: Help Wanted
-about: For general questions or assistance.
-title: ''
-labels: Help wanted
-assignees: caic99
-
----
-
-Want to use ABACUS for certain system? Facing problems when installing ABACUS? Don't know how to choose a good parameter? Feel free to reach us, and we'll do our best to help!
diff --git a/.github/ISSUE_TEMPLATE/help-wanted.yml b/.github/ISSUE_TEMPLATE/help-wanted.yml
new file mode 100755
index 0000000000..aa1162a502
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/help-wanted.yml
@@ -0,0 +1,18 @@
+name: Help Wanted
+description: For general questions or assistance.
+labels: Help wanted
+assignees:
+ - caic99
+
+body:
+- type: textarea
+ attributes:
+ label: Details
+ description: |
+ Want to use ABACUS for certain system? Facing problems when installing ABACUS? Don't know how to choose a good parameter? Feel free to reach us, and we'll do our best to help!
+ validations:
+ required: true
+- type: markdown
+ attributes:
+ value: >
+ Thanks for contributing š!
diff --git a/.github/ISSUE_TEMPLATE/software-enhancements.md b/.github/ISSUE_TEMPLATE/software-enhancements.md
deleted file mode 100644
index 3176f7d6e2..0000000000
--- a/.github/ISSUE_TEMPLATE/software-enhancements.md
+++ /dev/null
@@ -1,18 +0,0 @@
----
-name: Software Enhancements
-about: Suggest an idea to make ABACUS more robust and organized
-title: ''
-labels: Refactor
-assignees: caic99
-
----
-
-## Describe Current Status and Possible Solution
-
-A clear and concise description of why this enhancement is important.
-Describing the current situation of ABACUS is preferred.
-If you have some ideas about how to achieve it, please feel free to comment.
-
-## Additional Context
-
-Add any other context or screenshots about the enhancement here.
diff --git a/.github/ISSUE_TEMPLATE/software-enhancements.yml b/.github/ISSUE_TEMPLATE/software-enhancements.yml
new file mode 100755
index 0000000000..b213284299
--- /dev/null
+++ b/.github/ISSUE_TEMPLATE/software-enhancements.yml
@@ -0,0 +1,27 @@
+name: Software Enhancements
+description: Suggest an idea to make ABACUS more robust and organized
+labels: Refactor
+assignees:
+ - caic99
+
+body:
+- type: textarea
+ attributes:
+ label: Describe Current Status and Possible Solution
+ description: |
+ A clear and concise description of why this enhancement is important.
+ Describing the current situation of ABACUS is preferred.
+ If you have some ideas about how to achieve it, please feel free to comment.
+ validations:
+ required: true
+
+- type: textarea
+ attributes:
+ label: Additional Context
+ description: |
+ Add any other context or screenshots about the enhancement here.
+
+- type: markdown
+ attributes:
+ value: >
+ Thanks for contributing š!
diff --git a/.github/workflows/build_test.yml b/.github/workflows/build_test.yml
index d051404440..5967598b07 100644
--- a/.github/workflows/build_test.yml
+++ b/.github/workflows/build_test.yml
@@ -1,5 +1,7 @@
name: Build Test
-on: push
+on:
+ push:
+ pull_request:
jobs:
test:
@@ -11,7 +13,7 @@ jobs:
build_args: ""
name: "Build with GNU compilers"
- tag: gnu
- build_args: "-DENABLE_LIBXC=1"
+ build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1"
name: "Build with GNU compilers and extra components"
- tag: intel
build_args: ""
@@ -20,7 +22,7 @@ jobs:
build_args: "-DUSE_CUDA=1"
name: "Build with CUDA kit"
name: ${{ matrix.name }}
- container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }}
+ container: ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.tag }}
steps:
- name: Checkout
uses: actions/checkout@v3
diff --git a/.github/workflows/devcontainer.yml b/.github/workflows/devcontainer.yml
index f70e4b00b3..0161822a7a 100644
--- a/.github/workflows/devcontainer.yml
+++ b/.github/workflows/devcontainer.yml
@@ -29,7 +29,7 @@ jobs:
- name: Login to Aliyun Registry
uses: docker/login-action@v1
with:
- registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+ registry: registry.dp.tech
username: ${{ secrets.DP_HARBOR_USERNAME }}
password: ${{ secrets.DP_HARBOR_PASSWORD }}
@@ -37,9 +37,9 @@ jobs:
uses: docker/build-push-action@v2
with:
tags: |
- ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.dockerfile }}
- ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus-${{ matrix.dockerfile }}:latest
+ ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.dockerfile }}
+ registry.dp.tech/deepmodeling/abacus-${{ matrix.dockerfile }}:latest
file: Dockerfile.${{ matrix.dockerfile }}
- cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{matrix.dockerfile}}
+ cache-from: type=registry,ref=ghcr.io/deepmodeling/abacus-development-kit:${{matrix.dockerfile}}
cache-to: type=inline
push: true
diff --git a/.github/workflows/image.yml b/.github/workflows/image.yml
index cc003e9dc5..c2889a61dd 100644
--- a/.github/workflows/image.yml
+++ b/.github/workflows/image.yml
@@ -18,8 +18,8 @@ jobs:
uses: docker/metadata-action@v4
with:
images: |
- ghcr.io/${{ github.repository_owner }}/abacus
- ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus
+ ghcr.io/deepmodeling/abacus
+ registry.dp.tech/deepmodeling/abacus
tags: |
type=semver,pattern={{version}}
type=raw,value=latest,enable=${{ github.event_name == 'workflow_dispatch' }}
@@ -37,7 +37,7 @@ jobs:
- name: Login to Aliyun Registry
uses: docker/login-action@v1
with:
- registry: ${{ secrets.DP_HARBOR_REGISTRY }}
+ registry: registry.dp.tech
username: ${{ secrets.DP_HARBOR_USERNAME }}
password: ${{ secrets.DP_HARBOR_PASSWORD }}
diff --git a/.github/workflows/performance.yml b/.github/workflows/performance.yml
index dde9b5aafe..2773548f4e 100644
--- a/.github/workflows/performance.yml
+++ b/.github/workflows/performance.yml
@@ -4,14 +4,38 @@ on:
workflow_dispatch:
jobs:
+ start-runner:
+ name: Start self-hosted EC2 runner
+ runs-on: ubuntu-latest
+ outputs:
+ label: ${{ steps.start-ec2-runner.outputs.label }}
+ ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }}
+ steps:
+ - name: Configure AWS credentials
+ uses: aws-actions/configure-aws-credentials@v1
+ with:
+ aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
+ aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
+ aws-region: us-east-2
+ - name: Start EC2 runner
+ id: start-ec2-runner
+ uses: machulav/ec2-github-runner@v2
+ with:
+ mode: start
+ github-token: ${{ secrets.PAT }}
+ ec2-image-id: ami-04cd9fec4a7a39019
+ ec2-instance-type: c5.9xlarge
+ subnet-id: subnet-72d3e53e
+ security-group-id: sg-06b0c93122c08aeab
+
test:
name: Performance test
- runs-on: self-hosted
+ needs: start-runner
+ runs-on: ${{ needs.start-runner.outputs.label }}
strategy:
matrix:
tag: ["gnu", "intel"]
- if: github.repository_owner == 'deepmodeling'
- container: ghcr.io/${{ github.repository_owner }}/abacus-development-kit:${{ matrix.tag }}
+ container: ghcr.io/deepmodeling/abacus-development-kit:${{ matrix.tag }}
timeout-minutes: 2880
steps:
- name: Checkout
@@ -22,7 +46,7 @@ jobs:
- name: Build
run: |
cmake -B build -DENABLE_LIBXC=ON
- cmake --build build -j16
+ cmake --build build -j`nproc`
cmake --install build
- name: Test
run: |
@@ -30,5 +54,28 @@ jobs:
cd examples/performance/
bash run.sh
- name: Show Result
+ if: always()
run: |
cat examples/performance/sumall.dat
+
+ stop-runner:
+ name: Stop self-hosted EC2 runner
+ needs:
+ - start-runner # required to get output from the start-runner job
+ - test # required to wait when the main job is done
+ runs-on: ubuntu-latest
+ if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs
+ steps:
+ - name: Configure AWS credentials
+ uses: aws-actions/configure-aws-credentials@v1
+ with:
+ aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }}
+ aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
+ aws-region: us-east-2
+ - name: Stop EC2 runner
+ uses: machulav/ec2-github-runner@v2
+ with:
+ mode: stop
+ github-token: ${{ secrets.PAT }}
+ label: ${{ needs.start-runner.outputs.label }}
+ ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }}
diff --git a/.github/workflows/static.yaml b/.github/workflows/static.yaml
index e15ea84e6a..b80286eec0 100644
--- a/.github/workflows/static.yaml
+++ b/.github/workflows/static.yaml
@@ -1,7 +1,7 @@
name: Static Analysis
on:
- pull_request:
+ pull_request_target:
jobs:
clang-tidy:
@@ -20,6 +20,7 @@ jobs:
cmake -B build -DCMAKE_EXPORT_COMPILE_COMMANDS=1
- name: Run clang-tidy
run: |
+ git config --global --add safe.directory /__w/abacus-develop/abacus-develop
git diff -U0 HEAD^ | clang-tidy-diff -p1 -path build -export-fixes fixes.yml
- name: Pull request comments from clang-tidy reports
uses: platisd/clang-tidy-pr-comments@master
diff --git a/Dockerfile.cuda b/Dockerfile.cuda
index 48301a9df5..9d22870c8e 100644
--- a/Dockerfile.cuda
+++ b/Dockerfile.cuda
@@ -1,6 +1,14 @@
-FROM ghcr.io/deepmodeling/abacus-development-kit:gnu
+FROM nvidia/cuda:11.7.0-devel-ubuntu22.04
-RUN wget https://developer.download.nvidia.com/compute/cuda/11.7.0/local_installers/cuda_11.7.0_515.43.04_linux.run --no-check-certificate --quiet \
- && sh cuda_11.7.0_515.43.04_linux.run --toolkit --silent \
- && rm cuda_11.7.0_515.43.04_linux.run
-ENV PATH=/usr/local/cuda/bin:$PATH
+RUN apt update && apt install -y --no-install-recommends \
+ libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
+ libxc-dev libgtest-dev libgmock-dev python3-numpy \
+ bc cmake git g++ make bc time sudo unzip vim wget
+
+ENV GIT_SSL_NO_VERIFY=true TERM=xterm-256color \
+ OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 \
+ OMPI_MCA_btl_vader_single_copy_mechanism=none
+
+RUN git clone https://github.com/llohse/libnpy.git && \
+ cp libnpy/include/npy.hpp /usr/local/include && \
+ rm -r libnpy
diff --git a/Dockerfile.intel b/Dockerfile.intel
index 9acd238ab8..66603e7ec5 100644
--- a/Dockerfile.intel
+++ b/Dockerfile.intel
@@ -1,6 +1,8 @@
-FROM debian:bullseye-slim
+FROM ubuntu:22.04
-RUN apt-get update && apt-get install -y bc cmake git gnupg gcc g++ python3 sudo wget vim unzip
+RUN apt-get update && apt-get install -y \
+ bc cmake git gnupg gcc g++ python3-numpy sudo wget vim unzip \
+ libcereal-dev libxc-dev libgtest-dev libgmock-dev
# Following steps by https://software.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html .
RUN cd /tmp && \
@@ -11,7 +13,7 @@ RUN cd /tmp && \
# To save disk space, only install the required components, but not the whole intel-hpckit.
RUN apt-get update --allow-unauthenticated \
- && apt-get install -y \
+ && apt-get install -y --no-install-recommends \
intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic \
intel-oneapi-compiler-fortran \
intel-oneapi-mkl-devel \
@@ -19,12 +21,14 @@ RUN apt-get update --allow-unauthenticated \
# These environment variables are the most essential part generated by `source /opt/intel/oneapi/setvars.sh`.
# It is recommended to do it again if this docker image is used for development.
-ENV I_MPI_ROOT=/opt/intel/oneapi/mpi/latest \
+ENV I_MPI_ROOT='/opt/intel/oneapi/mpi/latest' \
LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin:/opt/intel/oneapi/compiler/latest/linux/lib \
LD_LIBRARY_PATH=/opt/intel/oneapi/tbb/latest/env/../lib/intel64/gcc4.8:/opt/intel/oneapi/mpi/latest//libfabric/lib:/opt/intel/oneapi/mpi/latest//lib/release:/opt/intel/oneapi/mpi/latest//lib:/opt/intel/oneapi/mkl/latest/lib/intel64:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/libipt/intel64/lib:/opt/intel/oneapi/debugger/10.1.2/dep/lib:/opt/intel/oneapi/compiler/latest/linux/lib:/opt/intel/oneapi/compiler/latest/linux/lib/x64:/opt/intel/oneapi/compiler/latest/linux/lib/emu:/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64_lin \
PATH=/opt/intel/oneapi/mpi/latest//libfabric/bin:/opt/intel/oneapi/mpi/latest//bin:/opt/intel/oneapi/mkl/latest/bin/intel64:/opt/intel/oneapi/dev-utilities/latest/bin:/opt/intel/oneapi/debugger/10.1.2/gdb/intel64/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64:/opt/intel/oneapi/compiler/latest/linux/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin \
- MKLROOT=/opt/intel/oneapi/mkl/latest \
- I_MPI_ROOT=/opt/intel/oneapi/mpi/latest
+ MKLROOT='/opt/intel/oneapi/mkl/latest' \
+ FI_PROVIDER_PATH='/opt/intel/oneapi/mpi/latest/libfabric/lib/prov:/usr/lib64/libfabric' \
+ CMAKE_PREFIX_PATH='/opt/intel/oneapi/vpl/latest:/opt/intel/oneapi/tbb/latest/env/..:/opt/intel/oneapi/dnnl/latest/cpu_dpcpp_gpu_dpcpp/../lib/cmake:/opt/intel/oneapi/dal/latest:/opt/intel/oneapi/compiler/latest/linux/IntelDPCPP' \
+ CMPLR_ROOT='/opt/intel/oneapi/compiler/latest'
# Using the Intel Compilers with mpi wrapper.
# Further test on oneAPI Compilers needed: icx, icpx, ifx
@@ -39,12 +43,7 @@ RUN source /opt/intel/oneapi/setvars.sh \
&& tar xzf elpa-2021.05.002.tar.gz && rm elpa-2021.05.002.tar.gz \
&& cd elpa-2021.05.002 && mkdir build && cd build \
&& ../configure FCFLAGS="-qmkl=cluster" \
- && make -j8 \
+ && make -j`nproc` \
&& make PREFIX=/usr/local install \
&& ln -s /usr/local/include/elpa-2021.05.002/elpa /usr/local/include/ \
&& cd /tmp && rm -rf elpa-2021.05.002
-
-RUN cd /tmp \
- && git clone https://github.com/USCiLab/cereal.git \
- && cp -r cereal/include /usr/local \
- && rm -rf cereal
diff --git a/README.md b/README.md
index 73d09b8c45..dc688e73d4 100644
--- a/README.md
+++ b/README.md
@@ -54,6 +54,8 @@ ABACUS provides the following features and functionalities:
18. Orbital-free DFT.
19. (subsidiary tool)Plot_tools for plot PDOS and PBANDS.
20. (subsidiary tool)Generator for second generation numerical orbital basis.
+21. Interface with DPGEN
+22. Interface with phonopy
[back to top](#readme-top)
@@ -157,6 +159,8 @@ The following provides basic sample jobs in ABACUS. More can be found in the dir
- [Stochastic DFT and mix stochastic-deterministic DFT](docs/examples/stochastic.md)
- [Wave functions](docs/examples/wavefunction.md)
- [BSSE for molecular formation energy](docs/examples/BSSE.md)
+- [ABACUS-DPGEN interface](docs/examples/dpgen.md)
+- [ABACUS-phonopy interface](docs/examples/phonopy.md)
[back to top](#readme-top)
diff --git a/docs/examples/dpgen.md b/docs/examples/dpgen.md
new file mode 100644
index 0000000000..746c855113
--- /dev/null
+++ b/docs/examples/dpgen.md
@@ -0,0 +1,189 @@
+# ABACUS-dpgen interface
+
+[back to main page](../../README.md)
+
+[DP-GEN](https://github.com/deepmodeling/dpgen), the deep potential generator, is a package designed to generate deep learning based model of interatomic potential energy and force fields (Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 107206). ABACUS can now interface with DP-GEN to generate deep potentials. In the following, we take the FCC aluminum as an example.
+
+This example can be found in examples/dpgen-example/init_and_run directory.
+
+Firstly, one needs to prepare input files for ABACUS calculation, e.g., āINPUTā, "INPUT.md", "KPT", "Al.STRU", "Al_ONCV_PBE-1.0.upf", which are the main input file containing input tags, k-point mesh, crystal structure and pseudoptential, respectively. "INPUT" is for scf calculation, and "INPUT.md" is for AIMD (ab-initio molecular dynamic) calculation.
+
+Secondly, for the "dpgen init_bulk" step, an `init.json` file should be provided:
+
+
+```
+{
+ "init_fp_style": "ABACUS", # abacus interface
+ "stages": [1,2,3,4],
+ "cell_type": "fcc",
+ "super_cell": [2, 1, 1],
+ "elements": ["Al"],
+ "from_poscar": true,
+ "from_poscar_path": "./Al.STRU",
+ "potcars": ["Al_ONCV_PBE-1.0.upf"],
+ "relax_incar": "INPUT",
+ "relax_kpt": "KPT",
+ "md_incar" : "INPUT.md",
+ "md_kpt" : "KPT",
+ "skip_relax": false,
+ "scale": [1.00],
+ "pert_numb": 10,
+ "pert_box": 0.01,
+ "pert_atom": 0.01,
+ "coll_ndata": 10,
+ "_comment": "that's all"
+}
+```
+
+Next, for the "dpgen run" step, the following `run_param.json` should be provided.
+```
+{
+ "type_map": [
+ "Al"
+ ],
+ "mass_map": [
+ 26.9815
+ ],
+ "init_data_prefix": "./",
+ "init_data_sys": [
+ "Al.STRU.01x01x01/02.md/sys-0004/deepmd"
+ ],
+ "sys_format": "abacus/stru", # the initial structures are in ABACUS/STRU formate
+ "sys_configs_prefix": "./",
+ "sys_configs": [
+ [
+ "Al.STRU.01x01x01/01.scale_pert/sys-0004/scale*/00000*/STRU"
+ ],
+ [
+ "Al.STRU.01x01x01/01.scale_pert/sys-0004/scale*/000010/STRU"
+ ]
+ ],
+ "_comment": " 00.train ",
+ "numb_models": 4,
+ "default_training_param": {
+ "model": {
+ "type_map": [
+ "Al"
+ ],
+ "descriptor": {
+ "type": "se_e2_a",
+ "sel": [
+ 16
+ ],
+ "rcut_smth": 0.5,
+ "rcut": 5.0,
+ "neuron": [
+ 10,
+ 20,
+ 40
+ ],
+ "resnet_dt": true,
+ "axis_neuron": 12,
+ "seed": 1
+ },
+ "fitting_net": {
+ "neuron": [
+ 25,
+ 50,
+ 100
+ ],
+ "resnet_dt": false,
+ "seed": 1
+ }
+ },
+ "learning_rate": {
+ "type": "exp",
+ "start_lr": 0.001,
+ "decay_steps": 100
+ },
+ "loss": {
+ "start_pref_e": 0.02,
+ "limit_pref_e": 2,
+ "start_pref_f": 1000,
+ "limit_pref_f": 1,
+ "start_pref_v": 0.0,
+ "limit_pref_v": 0.0
+ },
+ "training": {
+ "stop_batch": 20000,
+ "disp_file": "lcurve.out",
+ "disp_freq": 1000,
+ "numb_test": 4,
+ "save_freq": 1000,
+ "save_ckpt": "model.ckpt",
+ "disp_training": true,
+ "time_training": true,
+ "profiling": false,
+ "profiling_file": "timeline.json",
+ "_comment": "that's all"
+ }
+ },
+ "_comment": "01.model_devi ",
+ "model_devi_dt": 0.002,
+ "model_devi_skip": 0,
+ "model_devi_f_trust_lo": 0.05,
+ "model_devi_f_trust_hi": 0.15,
+ "model_devi_clean_traj": false,
+ "model_devi_jobs": [
+ {
+ "sys_idx": [
+ 0
+ ],
+ "temps": [
+ 50
+ ],
+ "press": [
+ 1.0
+ ],
+ "trj_freq": 10,
+ "nsteps": 300,
+ "ensemble": "nvt",
+ "_idx": "00"
+ },
+ {
+ "sys_idx": [
+ 1
+ ],
+ "temps": [
+ 50
+ ],
+ "press": [
+ 1.0
+ ],
+ "trj_freq": 10,
+ "nsteps": 3000,
+ "ensemble": "nvt",
+ "_idx": "01"
+ }
+ ],
+ "fp_style": "abacus/scf",
+ "shuffle_poscar": false,
+ "fp_task_max": 20,
+ "fp_task_min": 5,
+ "fp_pp_path": "./",
+ "fp_pp_files": ["Al_ONCV_PBE-1.0.upf"], # the pseudopotential file
+ "fp_orb_files": ["Al_gga_9au_100Ry_4s4p1d.orb"], # the orbital file (use only in LCAO calculation)
+ "user_fp_params":{ # All the ABACUS input paramters are defined here
+ "ntype": 1, # defining input parameters from INPUT files is not supported yet.
+ "ecutwfc": 80,
+ "mixing_type": "pulay",
+ "mixing_beta": 0.8,
+ "symmetry": 1,
+ "nspin": 1,
+ "ks_solver": "cg",
+ "smearing_method": "mp",
+ "smearing_sigma": 0.002,
+ "scf_thr":1e-8,
+ "cal_force":1, # calculate force must be set to 1 in dpgen calculation
+ "k_points":[2, 2, 2, 0, 0, 0], # k-mesh setting
+ "kspacing": 0.01 # when KSPACING is set, the above k_points setting becomes invalid.
+ }
+}
+```
+
+
+Notes:
+- The ABACUS-DPGEN interface can be used in both pw and lcao basis.
+
+
+[back to top](#abacus-wannier90-interface)
\ No newline at end of file
diff --git a/docs/examples/phonopy.md b/docs/examples/phonopy.md
new file mode 100644
index 0000000000..ac8efdba7d
--- /dev/null
+++ b/docs/examples/phonopy.md
@@ -0,0 +1,42 @@
+# ABACUS-Phonopy interface
+
+[back to main page](../../README.md)
+
+
+[Phonopy](https://github.com/phonopy/phonopy) is a powerful package to calculate phonon and related properties. It has provided interface with ABACUS. In the following, we take the FCC aluminum as an example:
+
+
+1. Prepare a 'setting.conf' with following tags:
+```
+DIM=2 2 2
+ATOM_NAME = Al
+```
+- when three integers are specified after `DIM =`, a supercell elongated along axes of unit cell is created
+- chemical symbols are specified after `ATOM_NAME =`, number of symbols should match `ntype` in ABACUS INPUT file
+
+2. To obtain supercells ($2\times 2\times 2$) with displacements, run phonopy:
+```
+phonopy setting.conf --abacus -d
+```
+3. Calculate forces on atoms in the supercells with displacements. For each SCF calculation, you should specify `stru_file` with `STRU-{number}` and `cal_force=1` in INPUT in order to calculate force using ABACUS. Be careful not to relax the structures
+```
+echo 'stru_file ./STRU-001' >> INPUT
+```
+4. Then create 'FORCE_SETS' file using ABACUS inteface:
+```
+phonopy -f ./disp-{number}/OUT*/running*.log
+```
+5. Calculate the phonon dispersion:
+```
+phonopy band.conf --abacus
+```
+using the following `band.conf` file:
+```
+ATOM_NAME = Al
+DIM = 2 2 2
+MESH = 8 8 8
+PRIMITIVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
+BAND= 1 1 1 1/2 1/2 1 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2
+BAND_POINTS = 21
+BAND_CONNECTION = .TRUE.
+```
\ No newline at end of file
diff --git a/docs/install.md b/docs/install.md
index 5f0a560145..efdecf0eef 100644
--- a/docs/install.md
+++ b/docs/install.md
@@ -15,7 +15,7 @@
### Container Deployment
-We've built a ready-for-use version of ABACUS with docker [here](https://github.com/deepmodeling/abacus-develop/pkgs/container/abacus). For a quick start: pull the image, prepare the data, run container. Instructions on using the image can be accessed in [Dockerfile](../Dockerfile).
+We've built a ready-for-use version of ABACUS with docker [here](https://github.com/deepmodeling/abacus-develop/pkgs/container/abacus). For a quick start: pull the image, prepare the data, run container. Instructions on using the image can be accessed in [Dockerfile](../Dockerfile). A mirror is available by `docker pull registry.dp.tech/deepmodeling/abacus`.
We also offer a pre-built docker image containing all the requirements for development. Please refer to our [Package Page](https://github.com/deepmodeling/abacus-develop/pkgs/container/abacus-development-kit).
@@ -32,7 +32,7 @@ To compile ABACUS, please make sure that the following prerequisites are present
- C++ compiler, supporting C++11. You can use [IntelĀ® C++ compiler](https://software.intel.com/enus/c-compilers) or [GCC](https://gcc.gnu.org/).
- MPI compiler. The recommended version are [Intel MPI](https://software.intel.com/enus/mpi-library) or [MPICH](https://www.mpich.org/).
-- Fortran compiler for building `BLAS`, `LAPACK` and `ScaLAPACK`. You can use[IntelĀ® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) [GFortran](https://gcc.gnu.org/fortran/).
+- Fortran compiler for building `BLAS`, `LAPACK`, `ScaLAPACK` or `ELPA`. You can use[IntelĀ® Fortran Compiler](https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html) [GFortran](https://gcc.gnu.org/fortran/).
- [BLAS](http://www.netlib.org/blas/). You can use [OpenBLAS](https://www.openblas.net/).
- [LAPACK](http://www.netlib.org/lapack/).
- [ScaLAPACK](http://www.netlib.org/scalapack/).
@@ -46,10 +46,12 @@ These packages can be installed with popular package management system, such as
sudo apt update && sudo apt install -y libopenblas-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git
```
-> Please double-check the installed version of ELPA!
+> Installing ELPA by apt only matches requirements on Ubuntu 22.04. For earlier linux distributions, you may install elpa from source.
Alternatively, you can choose [IntelĀ® oneAPI toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/commercial-base-hpc.html) (former Parallel Studio) as toolchain. The [IntelĀ® oneAPI Base Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#base-kit) contains IntelĀ® oneAPI Math Kernel Library (aka `MKL`), including `BLAS`, `LAPACK`, `ScaLAPACK` and `FFTW3`, - this means that no Fortran compiler required anymore. The [IntelĀ® oneAPI HPC Toolkit](https://software.intel.com/content/www/us/en/develop/tools/oneapi/all-toolkits.html#hpc-kit) contains IntelĀ® MPI Library, and C++ compiler(including MPI compiler). Please noted that building `elpa` with a different MPI library may cause conflict between MPI libraries. Don't forget to [set environment variables](https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-render-linux/top/configure-your-system.html) before you start! `cmake` will use Intel MKL if the environment variable `MKLROOT` is set.
+> Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/Building-and-Running-ABACUS) on requirements.
+
If you have trouble building requirements, our Dockerfiles in root path offer a reference, or read the section below to use a pre-built container.
And of course, a copy of ABACUS source code is required:
@@ -69,7 +71,7 @@ We recommend building ABACUS with `cmake` to avoid dependency issues. `Makefile`
#### Configure
-ABACUS requires a minimum `cmake` version of `3.18`. Check the version of `cmake` on your machine with:
+ABACUS requires a minimum `cmake` version of `3.16`, and `3.18` with advanced features like the integration with DeePKS or utilizing GPU. Check the version of `cmake` on your machine with:
```bash
cmake --version
@@ -96,9 +98,6 @@ You can also choose to build with which components.
```bash
cmake -B build -DUSE_LIBXC=1 -DUSE_CUDA=1
```
-```bash
-cmake -B build -DUSE_CUSOLVER_LCAO=1
-```
If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you may add the installation prefix of `FindLibxc.cmake` to `CMAKE_MODULE_PATH` environment variable, or set `Libxc_DIR` to the directory containing the file.
@@ -106,7 +105,7 @@ If Libxc is not installed in standard path (i.e. installed with a custom prefix
cmake -B build -DLibxc_DIR=~/libxc
```
-To build tests for abacus, define `BUILD_TESTING` flag. You can also specify path to local installation of [Googletest](https://github.com/google/googletest) by setting `GTEST_DIR` flags. If not found in local, the configuration process will try to download it automatically.
+To build tests for ABACUS, define `BUILD_TESTING` flag. You can also specify path to local installation of [Googletest](https://github.com/google/googletest) by setting `GTEST_DIR` flags. If not found in local, the configuration process will try to download it automatically.
```bash
cmake -B build -DBUILD_TESTING=1
@@ -117,11 +116,11 @@ cmake -B build -DBUILD_TESTING=1
After configuring, start build and install by:
```bash
-cmake --build build -j9
+cmake --build build -j`nproc`
cmake --install build
```
-`-j9` specifies the number of jobs to run simultaneously. You can change the number on your need: set to the number of CPU cores to gain the best performance.
+You can change the number after `-j` on your need: set to the number of CPU cores(`nproc`) to gain the best performance.
[back to top](#download-and-install)
@@ -133,6 +132,8 @@ cmake --install build
export MKL_NUM_THREAD=1
``` -->
+> Note: compiling with Makefile is deprecated. We suggest using CMake to configure and compile.
+
To compile the ABACUS program using legacy `make`, first edit the file `Makefile.vars` under `source` directory:
```bash
diff --git a/examples/dpgen-example/init_and_run/Al.STRU b/examples/dpgen-example/init_and_run/Al.STRU
new file mode 100644
index 0000000000..0c5249a4bb
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/Al.STRU
@@ -0,0 +1,20 @@
+ATOMIC_SPECIES
+Al 26.982 Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+4.04 0.0 0.0
+0.0 4.04 0.0
+0.0 0.0 4.04
+
+ATOMIC_POSITIONS
+Direct # Cartesian(Unit is LATTICE_CONSTANT)
+Al
+0.0
+4
+0.00 0.00 0.00 1 1 1
+0.48 0.53 0.00 1 1 1
+0.50 0.00 0.50 1 1 1
+0.00 0.50 0.50 1 1 1
diff --git a/examples/dpgen-example/init_and_run/Al_ONCV_PBE-1.0.upf b/examples/dpgen-example/init_and_run/Al_ONCV_PBE-1.0.upf
new file mode 100644
index 0000000000..51a1e8dba4
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/Al_ONCV_PBE-1.0.upf
@@ -0,0 +1,1226 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+ Copyright 2015 The Regents of the University of California
+
+ This work is licensed under the Creative Commons Attribution-ShareAlike
+ 4.0 International License. To view a copy of this license, visit
+ http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
+ Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
+
+ This pseudopotential is part of the Schlipf-Gygi norm-conserving
+ pseudopotential library. Its construction parameters were tuned to
+ reproduce materials of a training set with very high accuracy and
+ should be suitable as a general purpose pseudopotential to treat a
+ variety of different compounds. For details of the construction and
+ testing of the pseudopotential please refer to:
+
+ [insert reference to paper here]
+
+ We kindly ask that you include this reference in all publications
+ associated to this pseudopotential.
+
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Al 13.00 1 4 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+ 3 1 1.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 1
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.29657 -3.97500 5 8 10.30030
+ 1 2.41091 -2.55934 5 8 7.02214
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 0.93955 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 3.69008
+ 1 2 2.45967
+#
+# MODEL CORE CHARGE
+# icmod, fcfact
+ 0 0.00000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -5.00 3.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
+ 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
+ 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
+ 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
+ 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
+ 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
+ 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
+ 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
+ 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
+ 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
+ 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
+ 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
+ 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
+ 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
+ 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
+ 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
+ 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
+ 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
+ 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
+ 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
+ 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
+ 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
+ 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
+ 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
+ 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
+ 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
+ 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
+ 6.0000 6.0100
+
+
+ 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100 0.0100
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+ 7.1315132942E-02 7.0688821596E-02
+
+
diff --git a/examples/dpgen-example/init_and_run/INPUT b/examples/dpgen-example/init_and_run/INPUT
new file mode 100644
index 0000000000..fe7053b49f
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/INPUT
@@ -0,0 +1,26 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix ABACUS
+calculation relax
+ntype 1
+symmetry 1
+pseudo_dir ./
+pseudo_type upf201
+
+#Parameters (2.Iteration)
+ecutwfc 40
+scf_thr 1e-6
+scf_nmax 100
+
+
+#Parameters (3.Basis)
+basis_type pw
+
+#Parameters (4.Smearing)
+smearing_method gauss
+smearing_sigma 0.002
+
+#Parameters (5.Mixing)
+mixing_type broyden
+mixing_beta 0.7
+
diff --git a/examples/dpgen-example/init_and_run/INPUT.md b/examples/dpgen-example/init_and_run/INPUT.md
new file mode 100644
index 0000000000..cd4a9ddc11
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/INPUT.md
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix ABACUS
+calculation md
+ntype 1
+symmetry 1
+pseudo_dir ./
+pseudo_type upf201
+
+#Parameters (2.Iteration)
+ecutwfc 40
+scf_thr 1e-6
+scf_nmax 100
+
+
+#Parameters (3.Basis)
+basis_type pw
+
+#Parameters (4.Smearing)
+smearing_method gauss
+smearing_sigma 0.002
+
+#Parameters (5.Mixing)
+mixing_type broyden
+mixing_beta 0.7
+
+cal_stress 1
+md_nstep 3
+md_tfirst 10
+md_tfreq 0.1
+out_stru 1
diff --git a/examples/dpgen-example/init_and_run/KPT b/examples/dpgen-example/init_and_run/KPT
new file mode 100644
index 0000000000..c289c0158a
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/examples/dpgen-example/init_and_run/init.json b/examples/dpgen-example/init_and_run/init.json
new file mode 100644
index 0000000000..0842e802fe
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/init.json
@@ -0,0 +1,23 @@
+{
+ "init_fp_style": "ABACUS",
+ "stages": [1,2,3,4],
+ "cell_type": "fcc",
+ "super_cell": [2, 1, 1],
+ "elements": ["Al"],
+ "from_poscar": true,
+ "from_poscar_path": "./Al.STRU",
+ "potcars": ["Al_ONCV_PBE-1.0.upf"],
+ "relax_incar": "INPUT",
+ "relax_kpt": "KPT",
+ "md_incar" : "INPUT.md",
+ "md_kpt" : "KPT",
+ "skip_relax": false,
+ "scale": [1.00],
+ "pert_numb": 10,
+ "md_nstep" : 10,
+ "pert_box": 0.01,
+ "pert_atom": 0.01,
+ "deepgen_templ": "../generator/template/",
+ "coll_ndata": 10,
+ "_comment": "that's all"
+}
diff --git a/examples/dpgen-example/init_and_run/run_param.json b/examples/dpgen-example/init_and_run/run_param.json
new file mode 100644
index 0000000000..d33edcd298
--- /dev/null
+++ b/examples/dpgen-example/init_and_run/run_param.json
@@ -0,0 +1,141 @@
+{
+ "type_map": [
+ "Al"
+ ],
+ "mass_map": [
+ 26.9815
+ ],
+ "init_data_prefix": "./",
+ "init_data_sys": [
+ "Al.STRU.02x01x01/02.md/sys-0008/deepmd"
+ ],
+ "sys_format":"abacus/stru",
+ "sys_configs_prefix": "./",
+ "sys_configs": [
+ [
+ "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/00000*/STRU"
+ ],
+ [
+ "Al.STRU.02x01x01/01.scale_pert/sys-0008/scale*/000010/STRU"
+ ]
+ ],
+ "_comment": " 00.train ",
+ "numb_models": 4,
+ "default_training_param": {
+ "model": {
+ "type_map": [
+ "Al"
+ ],
+ "descriptor": {
+ "type": "se_e2_a",
+ "sel": [
+ 16
+ ],
+ "rcut_smth": 0.5,
+ "rcut": 5.0,
+ "neuron": [
+ 10,
+ 20,
+ 40
+ ],
+ "resnet_dt": true,
+ "axis_neuron": 12,
+ "seed": 1
+ },
+ "fitting_net": {
+ "neuron": [
+ 25,
+ 50,
+ 100
+ ],
+ "resnet_dt": false,
+ "seed": 1
+ }
+ },
+ "learning_rate": {
+ "type": "exp",
+ "start_lr": 0.001,
+ "decay_steps": 100
+ },
+ "loss": {
+ "start_pref_e": 0.02,
+ "limit_pref_e": 2,
+ "start_pref_f": 1000,
+ "limit_pref_f": 1,
+ "start_pref_v": 0.0,
+ "limit_pref_v": 0.0
+ },
+ "training": {
+ "stop_batch": 20000,
+ "disp_file": "lcurve.out",
+ "disp_freq": 1000,
+ "numb_test": 4,
+ "save_freq": 1000,
+ "save_ckpt": "model.ckpt",
+ "disp_training": true,
+ "time_training": true,
+ "profiling": false,
+ "profiling_file": "timeline.json",
+ "_comment": "that's all"
+ }
+ },
+ "_comment": "01.model_devi ",
+ "model_devi_dt": 0.002,
+ "model_devi_skip": 0,
+ "model_devi_f_trust_lo": 0.05,
+ "model_devi_f_trust_hi": 0.15,
+ "model_devi_clean_traj": false,
+ "model_devi_jobs": [
+ {
+ "sys_idx": [
+ 0
+ ],
+ "temps": [
+ 50
+ ],
+ "press": [
+ 1.0
+ ],
+ "trj_freq": 10,
+ "nsteps": 300,
+ "ensemble": "nvt",
+ "_idx": "00"
+ },
+ {
+ "sys_idx": [
+ 1
+ ],
+ "temps": [
+ 50
+ ],
+ "press": [
+ 1.0
+ ],
+ "trj_freq": 10,
+ "nsteps": 3000,
+ "ensemble": "nvt",
+ "_idx": "01"
+ }
+ ],
+ "fp_style": "abacus/scf",
+ "shuffle_poscar": false,
+ "fp_task_max": 20,
+ "fp_task_min": 5,
+ "fp_pp_path": "./",
+ "fp_pp_files": [
+ "Al_ONCV_PBE-1.0.upf"
+ ],
+ "user_fp_params":{
+ "ntype": 1,
+ "ecutwfc": 40,
+ "mixing_type": "pulay",
+ "mixing_beta": 0.8,
+ "symmetry": 1,
+ "nspin": 1,
+ "ks_solver": "cg",
+ "smearing_method": "fixed",
+ "smearing_sigma": 0.001,
+ "scf_thr":1e-8,
+ "cal_force":1
+ }
+}
diff --git a/examples/phonopy-example/Al.PD04.PBE.UPF b/examples/phonopy-example/Al.PD04.PBE.UPF
new file mode 100644
index 0000000000..272c57d274
--- /dev/null
+++ b/examples/phonopy-example/Al.PD04.PBE.UPF
@@ -0,0 +1,5825 @@
+
+
+
+ This pseudopotential file has been produced using the code
+ ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
+ scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann
+ The code is available through a link at URL www.mat-simresearch.com.
+ Documentation with the package provides a full discription of the
+ input data below.
+
+
+ While it is not required under the terms of the GNU GPL, it is
+ suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
+ in any publication using these pseudopotentials.
+
+
+# ATOM AND REFERENCE CONFIGURATION
+# atsym z nc nv iexc psfile
+ Al 13.00 3 2 4 upf
+#
+# n l f energy (Ha)
+ 1 0 2.00
+ 2 0 2.00
+ 2 1 6.00
+ 3 0 2.00
+ 3 1 1.00
+#
+# PSEUDOPOTENTIAL AND OPTIMIZATION
+# lmax
+ 2
+#
+# l, rc, ep, ncon, nbas, qcut
+ 0 1.75000 -0.28491 4 9 6.00000
+ 1 1.75000 -0.09967 4 9 6.40000
+ 2 1.70000 0.05000 4 9 6.50000
+#
+# LOCAL POTENTIAL
+# lloc, lpopt, rc(5), dvloc0
+ 4 5 1.40000 0.00000
+#
+# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
+# l, nproj, debl
+ 0 2 2.80000
+ 1 2 2.80000
+ 2 2 1.50000
+#
+# MODEL CORE CHARGE
+# icmod, fcfact, rcfact
+ 3 5.00000 1.30000
+#
+# LOG DERIVATIVE ANALYSIS
+# epsh1, epsh2, depsh
+ -12.00 12.00 0.02
+#
+# OUTPUT GRID
+# rlmax, drl
+ 6.00 0.01
+#
+# TEST CONFIGURATIONS
+# ncnf
+ 0
+# nvcnf
+# n l f
+
+
+
+
+
+
+
+
+ 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
+ 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
+ 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
+ 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
+ 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
+ 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
+ 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
+ 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
+ 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
+ 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
+ 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
+ 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
+ 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
+ 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
+ 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
+ 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
+ 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
+ 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
+ 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
+ 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
+ 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
+ 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
+ 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
+ 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
+ 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
+ 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
+ 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
+ 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
+ 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
+ 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
+ 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
+ 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
+ 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
+ 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
+ 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
+ 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
+ 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
+ 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
+ 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
+ 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
+ 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
+ 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
+ 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
+ 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
+ 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
+ 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
+ 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
+ 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
+ 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
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diff --git a/examples/phonopy-example/Al_gga_10au_100Ry_3s3p2d.orb b/examples/phonopy-example/Al_gga_10au_100Ry_3s3p2d.orb
new file mode 100644
index 0000000000..4b9cdf4b9d
--- /dev/null
+++ b/examples/phonopy-example/Al_gga_10au_100Ry_3s3p2d.orb
@@ -0,0 +1,2037 @@
+---------------------------------------------------------------------------
+Element Al
+Energy Cutoff(Ry) 100
+Radius Cutoff(a.u.) 10
+Lmax 2
+Number of Sorbital--> 3
+Number of Porbital--> 3
+Number of Dorbital--> 2
+---------------------------------------------------------------------------
+SUMMARY END
+
+Mesh 1001
+dr 0.01
+ Type L N
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\ No newline at end of file
diff --git a/examples/phonopy-example/INPUT b/examples/phonopy-example/INPUT
new file mode 100644
index 0000000000..398233fa9f
--- /dev/null
+++ b/examples/phonopy-example/INPUT
@@ -0,0 +1,27 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix ABACUS
+calculation scf
+ntype 1
+symmetry 1
+pseudo_type upf201
+
+#Parameters (2.Iteration)
+ecutwfc 80
+scf_thr 1e-8
+scf_nmax 100
+cal_force 1
+cal_stress 1
+#Parameters (3.Basis)
+basis_type lcao
+#kspacing 0.06
+#Parameters (4.Smearing)
+smearing_method gauss
+smearing_sigma 0.01
+
+#Parameters (5.Mixing)
+mixing_type pulay
+mixing_beta 0.7
+
+pseudo_mesh 1
+pseudo_rcut 10.0
diff --git a/examples/phonopy-example/KPT b/examples/phonopy-example/KPT
new file mode 100644
index 0000000000..253d74de39
--- /dev/null
+++ b/examples/phonopy-example/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0
diff --git a/examples/phonopy-example/STRU b/examples/phonopy-example/STRU
new file mode 100644
index 0000000000..13a60eda74
--- /dev/null
+++ b/examples/phonopy-example/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+Al 26.982 Al.PD04.PBE.UPF
+
+NUMERICAL_ORBITAL
+Al_gga_10au_100Ry_3s3p2d.orb
+
+LATTICE_CONSTANT
+1.8897261254578281
+
+LATTICE_VECTORS
+4.04495 0.0 0.0
+0.0 4.04495 0.0
+0.0 0.0 4.04495
+
+ATOMIC_POSITIONS
+Direct
+Al
+0.0
+4
+0.00 0.00 0.00 1 1 1
+0.50 0.50 0.00 1 1 1
+0.50 0.00 0.50 1 1 1
+0.00 0.50 0.50 1 1 1
diff --git a/examples/phonopy-example/STRU-001 b/examples/phonopy-example/STRU-001
new file mode 100644
index 0000000000..82c6d126bb
--- /dev/null
+++ b/examples/phonopy-example/STRU-001
@@ -0,0 +1,52 @@
+ATOMIC_SPECIES
+Al 26.9815386 Al.PD04.PBE.UPF
+
+NUMERICAL_ORBITAL
+Al_gga_10au_100Ry_3s3p2d.orb
+
+LATTICE_CONSTANT
+1.0
+
+LATTICE_VECTORS
+15.287695382341283 0.0 0.0
+0.0 15.287695382341283 0.0
+0.0 0.0 15.287695382341283
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0
+32
+0.0013082416610094069 0.0 0.0 1 1 1
+0.5 0.0 0.0 1 1 1
+0.0 0.5 0.0 1 1 1
+0.5 0.5 0.0 1 1 1
+0.0 0.0 0.5 1 1 1
+0.5 0.0 0.5 1 1 1
+0.0 0.5 0.5 1 1 1
+0.5 0.5 0.5 1 1 1
+0.25 0.25 0.0 1 1 1
+0.75 0.25 0.0 1 1 1
+0.25 0.75 0.0 1 1 1
+0.75 0.75 0.0 1 1 1
+0.25 0.25 0.5 1 1 1
+0.75 0.25 0.5 1 1 1
+0.25 0.75 0.5 1 1 1
+0.75 0.75 0.5 1 1 1
+0.25 0.0 0.25 1 1 1
+0.75 0.0 0.25 1 1 1
+0.25 0.5 0.25 1 1 1
+0.75 0.5 0.25 1 1 1
+0.25 0.0 0.75 1 1 1
+0.75 0.0 0.75 1 1 1
+0.25 0.5 0.75 1 1 1
+0.75 0.5 0.75 1 1 1
+0.0 0.25 0.25 1 1 1
+0.5 0.25 0.25 1 1 1
+0.0 0.75 0.25 1 1 1
+0.5 0.75 0.25 1 1 1
+0.0 0.25 0.75 1 1 1
+0.5 0.25 0.75 1 1 1
+0.0 0.75 0.75 1 1 1
+0.5 0.75 0.75 1 1 1
diff --git a/examples/phonopy-example/band.conf b/examples/phonopy-example/band.conf
new file mode 100644
index 0000000000..4c2c599640
--- /dev/null
+++ b/examples/phonopy-example/band.conf
@@ -0,0 +1,7 @@
+ATOM_NAME = Al
+DIM = 2 2 2
+MESH = 8 8 8
+PRIMITIVE_AXES = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
+BAND= 1 1 1 1/2 1/2 1 3/8 3/8 3/4 0 0 0 1/2 1/2 1/2
+BAND_POINTS = 21
+BAND_CONNECTION = .TRUE.
diff --git a/examples/phonopy-example/setting.conf b/examples/phonopy-example/setting.conf
new file mode 100644
index 0000000000..8084007991
--- /dev/null
+++ b/examples/phonopy-example/setting.conf
@@ -0,0 +1,2 @@
+DIM=2 2 2
+ATOM_NAME = Al
diff --git a/source/Makefile b/source/Makefile
index 2d87151ffa..2872780da9 100644
--- a/source/Makefile
+++ b/source/Makefile
@@ -23,6 +23,7 @@ VPATH=./src_global\
:./module_elecstate\
:./module_psi\
:./module_hamilt\
+:./module_hamilt/ks_pw\
:./module_gint\
:./src_pw\
:./src_lcao\
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
index 5f5b1afb1b..4d1716e56f 100644
--- a/source/Makefile.Objects
+++ b/source/Makefile.Objects
@@ -283,7 +283,7 @@ elecstate_pw_sdft.o
OBJ_PSI=psi.o
-OBJ_HAMILT=hamilt_lcao.o\
+OBJ_OPERATOR=hamilt_lcao.o\
hamilt_pw.o\
ekinetic_pw.o\
meta_pw.o\
@@ -300,7 +300,7 @@ $(OBJ_PLANEWAVE)\
$(OBJ_HSOLVER)\
$(OBJ_ELECSTATES)\
$(OBJ_PSI)\
-${OBJ_HAMILT}\
+${OBJ_OPERATOR}\
charge.o \
charge_mixing.o \
charge_pulay.o \
diff --git a/source/input.cpp b/source/input.cpp
index 7775f350a9..21cfb79569 100644
--- a/source/input.cpp
+++ b/source/input.cpp
@@ -2300,8 +2300,7 @@ void Input::Check(void)
if (!this->relax_nmax)
this->relax_nmax = 50;
}
-
- else if (calculation == "nscf")
+ else if (calculation == "nscf" || calculation == "get_S")
{
GlobalV::CALCULATION = "nscf";
this->relax_nmax = 1;
@@ -2742,7 +2741,7 @@ void Input::Check(void)
}
}
- if (dft_functional == "hf" || dft_functional == "pbe0" || dft_functional == "hse")
+ if (dft_functional == "hf" || dft_functional == "pbe0" || dft_functional == "hse" || dft_functional == "scan0")
{
if (exx_hybrid_alpha < 0 || exx_hybrid_alpha > 1)
{
diff --git a/source/input_conv.cpp b/source/input_conv.cpp
index 113bd89d20..9b72ce4e7f 100644
--- a/source/input_conv.cpp
+++ b/source/input_conv.cpp
@@ -307,7 +307,7 @@ void Input_Conv::Convert(void)
if (GlobalV::MY_RANK == 0)
system(command0.c_str());
if (INPUT.dft_functional == "hf" || INPUT.dft_functional == "pbe0" || INPUT.dft_functional == "hse"
- || INPUT.dft_functional == "opt_orb")
+ || INPUT.dft_functional == "opt_orb" || INPUT.dft_functional == "scan0" )
{
GlobalC::restart.info_save.save_charge = true;
GlobalC::restart.info_save.save_H = true;
@@ -321,7 +321,7 @@ void Input_Conv::Convert(void)
{
GlobalC::restart.folder = GlobalV::global_out_dir + "restart/";
if (INPUT.dft_functional == "hf" || INPUT.dft_functional == "pbe0" || INPUT.dft_functional == "hse"
- || INPUT.dft_functional == "opt_orb")
+ || INPUT.dft_functional == "opt_orb" || INPUT.dft_functional == "scan0")
{
GlobalC::restart.info_load.load_charge = true;
}
@@ -346,6 +346,10 @@ void Input_Conv::Convert(void)
{
GlobalC::exx_global.info.hybrid_type = Exx_Global::Hybrid_Type::PBE0;
}
+ else if (INPUT.dft_functional == "scan0")
+ {
+ GlobalC::exx_global.info.hybrid_type = Exx_Global::Hybrid_Type::SCAN0;
+ }
else if (INPUT.dft_functional == "hse")
{
GlobalC::exx_global.info.hybrid_type = Exx_Global::Hybrid_Type::HSE;
@@ -362,6 +366,7 @@ void Input_Conv::Convert(void)
if (GlobalC::exx_global.info.hybrid_type != Exx_Global::Hybrid_Type::No)
{
GlobalC::exx_global.info.hybrid_alpha = INPUT.exx_hybrid_alpha;
+ XC_Functional::get_hybrid_alpha(INPUT.exx_hybrid_alpha);
GlobalC::exx_global.info.hse_omega = INPUT.exx_hse_omega;
GlobalC::exx_global.info.separate_loop = INPUT.exx_separate_loop;
GlobalC::exx_global.info.hybrid_step = INPUT.exx_hybrid_step;
@@ -443,6 +448,10 @@ void Input_Conv::Convert(void)
hsolver::HSolverLCAO::out_mat_hs = INPUT.out_mat_hs;
hsolver::HSolverLCAO::out_mat_hsR = INPUT.out_mat_hs2; // LiuXh add 2019-07-16
elecstate::ElecStateLCAO::out_wfc_lcao = INPUT.out_wfc_lcao;
+ if(INPUT.calculation == "nscf" && !INPUT.towannier90 && !INPUT.berry_phase)
+ {
+ elecstate::ElecStateLCAO::need_psi_grid = false;
+ }
#endif
GlobalC::en.dos_emin_ev = INPUT.dos_emin_ev;
diff --git a/source/module_base/global_function.h b/source/module_base/global_function.h
index a8e4a0a462..ab7c42ff8c 100644
--- a/source/module_base/global_function.h
+++ b/source/module_base/global_function.h
@@ -18,6 +18,8 @@
#include "global_variable.h"
#include "global_function-func_each_2.h" // Peize Lin add 2016-09-07
+#include "blas_connector.h"
+
namespace ModuleBase
{
namespace GlobalFunc
@@ -167,6 +169,23 @@ static inline void DCOPY( const T &a, T &b, const int &dim)
for (int i=0; i
+inline void COPYARRAY(const T* a, T* b, const long dim);
+
+template<>
+inline void COPYARRAY(const std::complex* a, std::complex* b, const long dim)
+{
+ const int one = 1;
+ zcopy_(&dim, a, &one, b, &one);
+}
+
+template<>
+inline void COPYARRAY(const double* a, double* b, const long dim)
+{
+ const int one = 1;
+ dcopy_(&dim, a, &one, b, &one);
+}
+
void BLOCK_HERE( const std::string &description );
//==========================================================
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
index 1a5641e1d4..c95bed8acd 100644
--- a/source/module_cell/read_atoms.cpp
+++ b/source/module_cell/read_atoms.cpp
@@ -112,7 +112,8 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru
#ifdef __MPI
if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ||
Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type ||
- Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type )
+ Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ||
+ Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type)
{
if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") )
{
diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp
index ee94ed3c63..9161a6e87a 100644
--- a/source/module_elecstate/elecstate_lcao.cpp
+++ b/source/module_elecstate/elecstate_lcao.cpp
@@ -8,6 +8,7 @@
namespace elecstate
{
int ElecStateLCAO::out_wfc_lcao = 0;
+bool ElecStateLCAO::need_psi_grid = 1;
// multi-k case
void ElecStateLCAO::psiToRho(const psi::Psi>& psi)
@@ -38,25 +39,7 @@ void ElecStateLCAO::psiToRho(const psi::Psi>& psi)
for (int ik = 0; ik < psi.get_nk(); ik++)
{
psi.fix_k(ik);
- this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi.get_pointer(), this->lowf->wfc_k_grid[ik], ik, this->ekb, this->wg);
- //added by zhengdy-soc, rearrange the wfc_k_grid from [up,down,up,down...] to [up,up...down,down...],
- if(GlobalV::NSPIN==4)
- {
- int row = GlobalC::GridT.lgd;
- std::vector> tmp(row);
- for(int ib=0; iblowf->wfc_k_grid[ik][ib][iw * GlobalV::NPOL];
- tmp[iw + row / GlobalV::NPOL] = this->lowf->wfc_k_grid[ik][ib][iw * GlobalV::NPOL + 1];
- }
- for(int iw=0; iwlowf->wfc_k_grid[ik][ib][iw] = tmp[iw];
- }
- }
- }
+ this->print_psi(psi);
}
}
@@ -74,7 +57,7 @@ void ElecStateLCAO::psiToRho(const psi::Psi>& psi)
Gint_inout inout(this->loc->DM_R, this->charge, Gint_Tools::job_type::rho);
this->uhm->GK.cal_gint(&inout);
- if (XC_Functional::get_func_type() == 3)
+ if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx);
Gint_inout inout1(this->loc->DM_R, this->charge, Gint_Tools::job_type::tau);
@@ -112,8 +95,7 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi)
if (GlobalV::KS_SOLVER == "genelpa" || GlobalV::KS_SOLVER == "scalapack_gvx")
{
psi.fix_k(ik);
- double** wfc_grid = nullptr; // output but not do "2d-to-grid" conversion
- this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi.get_pointer(), wfc_grid, this->ekb, this->wg);
+ this->print_psi(psi);
}
//this->loc->dm2dToGrid(this->loc->dm_gamma[ik], this->loc->DM[ik]); // transform dm_gamma[is].c to this->loc->DM[is]
this->loc->cal_dk_gamma_from_2D_pub();
@@ -131,7 +113,7 @@ void ElecStateLCAO::psiToRho(const psi::Psi& psi)
ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
Gint_inout inout(this->loc->DM, this->charge,Gint_Tools::job_type::rho);
this->uhm->GG.cal_gint(&inout);
- if (XC_Functional::get_func_type() == 3)
+ if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
{
for (int is = 0; is < GlobalV::NSPIN; is++)
{
@@ -158,11 +140,36 @@ void ElecStateLCAO::print_psi(const psi::Psi& psi_in)
}
void ElecStateLCAO::print_psi(const psi::Psi>& psi_in)
{
- if(!ElecStateLCAO::out_wfc_lcao) return;
+ if(!ElecStateLCAO::out_wfc_lcao && !ElecStateLCAO::need_psi_grid) return;
// output but not do "2d-to-grid" conversion
- std::complex** wfc_grid = nullptr;
- this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi_in.get_pointer(), wfc_grid, psi_in.get_current_k(), this->ekb, this->wg);
+ std::complex** wfc_grid = nullptr;
+ int ik = psi_in.get_current_k();
+ if(ElecStateLCAO::need_psi_grid)
+ {
+ wfc_grid = this->lowf->wfc_k_grid[ik];
+ }
+ this->lowf->wfc_2d_to_grid(ElecStateLCAO::out_wfc_lcao, psi_in.get_pointer(), wfc_grid, ik, this->ekb, this->wg);
+
+ //added by zhengdy-soc, rearrange the wfc_k_grid from [up,down,up,down...] to [up,up...down,down...],
+ if(ElecStateLCAO::need_psi_grid && GlobalV::NSPIN==4)
+ {
+ int row = GlobalC::GridT.lgd;
+ std::vector> tmp(row);
+ for(int ib=0; iblowf->wfc_k_grid[ik][ib][iw * GlobalV::NPOL];
+ tmp[iw + row / GlobalV::NPOL] = this->lowf->wfc_k_grid[ik][ib][iw * GlobalV::NPOL + 1];
+ }
+ for(int iw=0; iwlowf->wfc_k_grid[ik][ib][iw] = tmp[iw];
+ }
+ }
+ }
+
return;
}
diff --git a/source/module_elecstate/elecstate_lcao.h b/source/module_elecstate/elecstate_lcao.h
index cfadb4e627..f92b03f283 100644
--- a/source/module_elecstate/elecstate_lcao.h
+++ b/source/module_elecstate/elecstate_lcao.h
@@ -41,6 +41,7 @@ class ElecStateLCAO : public ElecState
virtual void print_psi(const psi::Psi>& psi_in)override;
static int out_wfc_lcao;
+ static bool need_psi_grid;
private:
// calculate electronic charge density on grid points or density matrix in real space
diff --git a/source/module_elecstate/test/updaterhok_pw_test.cpp b/source/module_elecstate/test/updaterhok_pw_test.cpp
index 79deebef87..a766a9b335 100644
--- a/source/module_elecstate/test/updaterhok_pw_test.cpp
+++ b/source/module_elecstate/test/updaterhok_pw_test.cpp
@@ -12,7 +12,8 @@
#include "module_elecstate/elecstate.h"
#include "updaterhok_pw_test.h"
-
+#include "src_io/berryphase.h"
+bool berryphase::berry_phase_flag;
using::testing::AtLeast;
using::testing::Assign;
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
index c84b36c94a..e48a77b43e 100644
--- a/source/module_esolver/esolver_ks.cpp
+++ b/source/module_esolver/esolver_ks.cpp
@@ -55,6 +55,10 @@ namespace ModuleESolver
{
XC_Functional::set_xc_type("pbe");
}
+ else if (ucell.atoms[0].xc_func == "SCAN0")
+ {
+ XC_Functional::set_xc_type("scan");
+ }
else
{
XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
index ac1ccd9c22..f17a23b701 100644
--- a/source/module_esolver/esolver_ks_lcao.cpp
+++ b/source/module_esolver/esolver_ks_lcao.cpp
@@ -44,51 +44,56 @@ namespace ModuleESolver
{
ESolver_KS::Init(inp,ucell);
-
-#ifdef __MPI
- if (GlobalV::CALCULATION == "nscf")
+ // if we are only calculating S, then there is no need
+ // to prepare for potentials and so on
+ if(GlobalV::CALCULATION!="calc_S")
{
- switch (GlobalC::exx_global.info.hybrid_type)
+#ifdef __MPI
+ if (GlobalV::CALCULATION == "nscf")
{
- case Exx_Global::Hybrid_Type::HF:
- case Exx_Global::Hybrid_Type::PBE0:
- case Exx_Global::Hybrid_Type::HSE:
- XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
- break;
+ switch (GlobalC::exx_global.info.hybrid_type)
+ {
+ case Exx_Global::Hybrid_Type::HF:
+ case Exx_Global::Hybrid_Type::PBE0:
+ case Exx_Global::Hybrid_Type::SCAN0:
+ case Exx_Global::Hybrid_Type::HSE:
+ XC_Functional::set_xc_type(ucell.atoms[0].xc_func);
+ break;
+ }
}
- }
#endif
#ifdef __DEEPKS
- //wenfei 2021-12-19
- //if we are performing DeePKS calculations, we need to load a model
- if (GlobalV::deepks_scf)
- {
- // load the DeePKS model from deep neural network
- GlobalC::ld.load_model(INPUT.deepks_model);
- }
+ //wenfei 2021-12-19
+ //if we are performing DeePKS calculations, we need to load a model
+ if (GlobalV::deepks_scf)
+ {
+ // load the DeePKS model from deep neural network
+ GlobalC::ld.load_model(INPUT.deepks_model);
+ }
#endif
- // Initialize the local wave functions.
- // npwx, eigenvalues, and weights
- // npwx may change according to cell change
- // this function belongs to cell LOOP
- GlobalC::wf.allocate_ekb_wg(GlobalC::kv.nks);
+ // Initialize the local wave functions.
+ // npwx, eigenvalues, and weights
+ // npwx may change according to cell change
+ // this function belongs to cell LOOP
+ GlobalC::wf.allocate_ekb_wg(GlobalC::kv.nks);
- // Initialize the FFT.
- // this function belongs to cell LOOP
+ // Initialize the FFT.
+ // this function belongs to cell LOOP
- // output is GlobalC::ppcell.vloc 3D local pseudopotentials
- // without structure factors
- // this function belongs to cell LOOP
- GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, GlobalC::rhopw);
+ // output is GlobalC::ppcell.vloc 3D local pseudopotentials
+ // without structure factors
+ // this function belongs to cell LOOP
+ GlobalC::ppcell.init_vloc(GlobalC::ppcell.vloc, GlobalC::rhopw);
- // Initialize the sum of all local potentials.
- // if ion_step==0, read in/initialize the potentials
- // this function belongs to ions LOOP
- int ion_step = 0;
- GlobalC::pot.init_pot(ion_step, GlobalC::sf.strucFac);
- ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL");
+ // Initialize the sum of all local potentials.
+ // if ion_step==0, read in/initialize the potentials
+ // this function belongs to ions LOOP
+ int ion_step = 0;
+ GlobalC::pot.init_pot(ion_step, GlobalC::sf.strucFac);
+ ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "INIT POTENTIAL");
+ } // end ifnot calc_S
//------------------init Basis_lcao----------------------
// Init Basis should be put outside of Ensolver.
@@ -97,6 +102,15 @@ namespace ModuleESolver
this->Init_Basis_lcao(this->orb_con, inp, ucell);
//------------------init Basis_lcao----------------------
+ if(GlobalV::CALCULATION=="get_S")
+ {
+ //pass Hamilt-pointer to Operator
+ this->UHM.genH.LM = this->UHM.LM = &this->LM;
+ //pass basis-pointer to EState and Psi
+ this->LOC.ParaV = this->LOWF.ParaV = this->LM.ParaV;
+ return;
+ }
+
//------------------init Hamilt_lcao----------------------
// * allocate H and S matrices according to computational resources
// * set the 'trace' between local H/S and global H/S
@@ -113,6 +127,7 @@ namespace ModuleESolver
{
case Exx_Global::Hybrid_Type::HF:
case Exx_Global::Hybrid_Type::PBE0:
+ case Exx_Global::Hybrid_Type::SCAN0:
case Exx_Global::Hybrid_Type::HSE:
GlobalC::exx_lcao.init();
break;
@@ -413,7 +428,7 @@ namespace ModuleESolver
#ifdef __MPI
// calculate exact-exchange
- if (XC_Functional::get_func_type() == 4)
+ if (XC_Functional::get_func_type() == 4 || XC_Functional::get_func_type() == 5)
{
if (!GlobalC::exx_global.info.separate_loop)
{
@@ -478,7 +493,7 @@ namespace ModuleESolver
GlobalC::en.set_exx();
// Peize Lin add 2020.04.04
- if (XC_Functional::get_func_type() == 4)
+ if (XC_Functional::get_func_type() == 4 || XC_Functional::get_func_type() == 5)
{
if (GlobalC::restart.info_load.load_H && GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx)
{
diff --git a/source/module_esolver/esolver_ks_lcao.h b/source/module_esolver/esolver_ks_lcao.h
index 6ffa811c33..e5097bae59 100644
--- a/source/module_esolver/esolver_ks_lcao.h
+++ b/source/module_esolver/esolver_ks_lcao.h
@@ -24,6 +24,7 @@ namespace ModuleESolver
void cal_Stress(ModuleBase::matrix& stress) override;
void postprocess() override;
void nscf() override;
+ void get_S();
protected:
virtual void beforescf(const int istep) override;
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
index 281420a718..3ee8a0fcff 100644
--- a/source/module_esolver/esolver_ks_lcao_elec.cpp
+++ b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -156,7 +156,7 @@ namespace ModuleESolver
{
Gint_inout inout(this->LOC.DM, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho);
this->UHM.GG.cal_gint(&inout);
- if (XC_Functional::get_func_type() == 3)
+ if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type()==5)
{
for(int is=0; isLOC.DM_R, (Charge*)(&GlobalC::CHR), Gint_Tools::job_type::rho);
this->UHM.GK.cal_gint(&inout);
- if (XC_Functional::get_func_type() == 3)
+ if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type()==5)
{
for(int is=0; isLOWF.ParaV);
}
@@ -274,6 +275,11 @@ namespace ModuleESolver
{
ModuleBase::TITLE("ESolver_KS_LCAO", "othercalculation");
ModuleBase::timer::tick("ESolver_KS_LCAO", "othercalculation");
+ if(GlobalV::CALCULATION == "get_S")
+ {
+ this->get_S();
+ return;
+ }
this->beforesolver(istep);
// self consistent calculations for electronic ground state
if (GlobalV::CALCULATION == "nscf")
@@ -302,6 +308,41 @@ namespace ModuleESolver
return;
}
+ void ESolver_KS_LCAO::get_S()
+ {
+ ModuleBase::TITLE("ESolver_KS_LCAO", "get_S");
+ if(GlobalV::GAMMA_ONLY_LOCAL)
+ {
+ ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::get_S", "not implemented for");
+ }
+ else
+ {
+ // (1) Find adjacent atoms for each atom.
+ GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL(
+ GlobalV::ofs_running,
+ GlobalV::OUT_LEVEL,
+ GlobalC::ORB.get_rcutmax_Phi(),
+ GlobalC::ucell.infoNL.get_rcutmax_Beta(),
+ GlobalV::GAMMA_ONLY_LOCAL);
+
+ atom_arrange::search(
+ GlobalV::SEARCH_PBC,
+ GlobalV::ofs_running,
+ GlobalC::GridD,
+ GlobalC::ucell,
+ GlobalV::SEARCH_RADIUS,
+ GlobalV::test_atom_input);
+
+ this->RA.for_2d(this->orb_con.ParaV, GlobalV::GAMMA_ONLY_LOCAL);
+ this->UHM.genH.LM->ParaV = &this->orb_con.ParaV;
+ this->LM.allocate_HS_R(this->orb_con.ParaV.nnr);
+ this->LM.zeros_HSR('S');
+ this->UHM.genH.calculate_S_no(this->LM.SlocR.data());
+ this->output_SR("SR.csr");
+
+ }
+ }
+
void ESolver_KS_LCAO::nscf()
{
ModuleBase::TITLE("ESolver_KS_LCAO", "nscf");
@@ -316,6 +357,7 @@ namespace ModuleESolver
{
case Exx_Global::Hybrid_Type::HF:
case Exx_Global::Hybrid_Type::PBE0:
+ case Exx_Global::Hybrid_Type::SCAN0:
case Exx_Global::Hybrid_Type::HSE:
GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]);
break;
@@ -395,7 +437,7 @@ namespace ModuleESolver
if (berryphase::berry_phase_flag && ModuleSymmetry::Symmetry::symm_flag == 0)
{
berryphase bp(this->LOWF);
- bp.Macroscopic_polarization(nullptr);
+ bp.Macroscopic_polarization(this->psi);
}
return;
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
index 31e40e5f5b..12908db4f3 100644
--- a/source/module_esolver/esolver_ks_pw.cpp
+++ b/source/module_esolver/esolver_ks_pw.cpp
@@ -128,6 +128,7 @@ namespace ModuleESolver
{
case Exx_Global::Hybrid_Type::HF:
case Exx_Global::Hybrid_Type::PBE0:
+ case Exx_Global::Hybrid_Type::SCAN0:
case Exx_Global::Hybrid_Type::HSE:
GlobalC::exx_lip.init(&GlobalC::kv, &GlobalC::wf, GlobalC::wfcpw, GlobalC::rhopw, &GlobalC::ucell);
break;
diff --git a/source/module_hamilt/CMakeLists.txt b/source/module_hamilt/CMakeLists.txt
index 1856e403f9..d292a76e4a 100644
--- a/source/module_hamilt/CMakeLists.txt
+++ b/source/module_hamilt/CMakeLists.txt
@@ -1,10 +1,12 @@
+add_subdirectory(ks_pw)
+
add_library(
hamilt
OBJECT
hamilt_pw.cpp
- ekinetic_pw.cpp
- veff_pw.cpp
- nonlocal_pw.cpp
- meta_pw.cpp
hamilt_lcao.cpp
+ ks_pw/ekinetic_pw.cpp
+ ks_pw/veff_pw.cpp
+ ks_pw/nonlocal_pw.cpp
+ ks_pw/meta_pw.cpp
)
diff --git a/source/module_hamilt/ekinetic_pw.cpp b/source/module_hamilt/ekinetic_pw.cpp
deleted file mode 100644
index a695274496..0000000000
--- a/source/module_hamilt/ekinetic_pw.cpp
+++ /dev/null
@@ -1,74 +0,0 @@
-#include "ekinetic_pw.h"
-
-#include "module_base/timer.h"
-#include "module_base/tool_quit.h"
-
-namespace hamilt
-{
-EkineticPW::EkineticPW(
- int max_npw_in,
- int npol_in,
- double tpiba2_in,
- const int* ngk_in,
- const double* gk2_in
-)
-{
- this->max_npw = max_npw_in;
- this->npol = npol_in;
- this->tpiba2 = tpiba2_in;
- this->ngk = ngk_in;
- this->gk2 = gk2_in;
- if(this->max_npw == 0 || this->npol == 0 || this->tpiba2 < 1e-10
- || this->ngk == nullptr || this->gk2 == nullptr
- )
- {
- ModuleBase::WARNING_QUIT("EkineticPW", "Constuctor of Operator::EkineticPW is failed, please check your code!");
- }
-}
-
-void EkineticPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const
-{
- ModuleBase::timer::tick("Operator", "EkineticPW");
- int m = int(size / this->max_npw / this->npol);
- if (int(size - m * this->max_npw * this->npol) != 0)
- m++;
- const int npw = this->ngk[this->ik];
- const double *gk2_ik = &(this->gk2[this->ik * this->max_npw]);
-
- std::complex *tmhpsi;
- const std::complex *tmpsi_in;
-
- tmhpsi = hpsi;
- tmpsi_in = psi_in;
- for (int ib = 0; ib < m; ++ib)
- {
- for (int ig = 0; ig < npw; ++ig)
- {
- tmhpsi[ig] = gk2_ik[ig] * tpiba2 * tmpsi_in[ig];
- }
- if (this->npol == 2)
- {
- for (int ig = npw; ig < this->max_npw; ++ig)
- {
- tmhpsi[ig] = 0;
- }
- tmhpsi += this->max_npw;
- tmpsi_in += this->max_npw;
- for (int ig = 0; ig < npw; ++ig)
- {
- tmhpsi[ig] = gk2_ik[ig] * tpiba2 * tmpsi_in[ig];
- }
- for (int ig = npw; ig < this->max_npw; ++ig)
- {
- tmhpsi[ig] = 0;
- }
- }
- tmhpsi += this->max_npw;
- tmpsi_in += this->max_npw;
- }
-
- ModuleBase::timer::tick("Operator", "EkineticPW");
- return;
-}
-
-} // namespace hamilt
\ No newline at end of file
diff --git a/source/module_hamilt/ekinetic_pw.h b/source/module_hamilt/ekinetic_pw.h
deleted file mode 100644
index ca23644c99..0000000000
--- a/source/module_hamilt/ekinetic_pw.h
+++ /dev/null
@@ -1,37 +0,0 @@
-#ifndef __EKINETICPW
-#define __EKINETICPW
-
-#include "operator.h"
-
-namespace hamilt
-{
-
-class EkineticPW : public Operator
-{
- public:
- EkineticPW(
- int max_npw_in,
- int npol_in,
- double tpiba2_in,
- const int* ngk_in,
- const double* gk2_in
- );
-
- void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override;
-
- private:
-
- int max_npw = 0;
-
- int npol = 0;
-
- double tpiba2 = 0.0;
-
- const int* ngk = nullptr;
-
- const double* gk2 = nullptr;
-};
-
-} // namespace hamilt
-
-#endif
\ No newline at end of file
diff --git a/source/module_hamilt/hamilt.h b/source/module_hamilt/hamilt.h
index 05fe4d1a86..487ced4528 100644
--- a/source/module_hamilt/hamilt.h
+++ b/source/module_hamilt/hamilt.h
@@ -33,9 +33,8 @@ class Hamilt
int non_first_scf=0;
- protected:
- // array, save operations from each operators
- std::vector ops;
+ // first node operator, add operations from each operators
+ Operator* ops = nullptr;
};
} // namespace hamilt
diff --git a/source/module_hamilt/hamilt_lcao.cpp b/source/module_hamilt/hamilt_lcao.cpp
index 2f956edc7d..95799f4b94 100644
--- a/source/module_hamilt/hamilt_lcao.cpp
+++ b/source/module_hamilt/hamilt_lcao.cpp
@@ -72,7 +72,7 @@ template <> void HamiltLCAO::updateHk(const int ik)
for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++)
{
GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);
- if(XC_Functional::get_func_type()==3)
+ if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir);
}
@@ -154,7 +154,7 @@ template <> void HamiltLCAO>::updateHk(const int ik)
for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++)
{
GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(GlobalV::CURRENT_SPIN, ir);
- if(XC_Functional::get_func_type()==3)
+ if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(GlobalV::CURRENT_SPIN, ir);
}
@@ -177,7 +177,7 @@ template <> void HamiltLCAO>::updateHk(const int ik)
// rememeber to delete the #include
if (GlobalV::VL_IN_H)
{
- if(XC_Functional::get_func_type()==3)
+ if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, 0, Gint_Tools::job_type::vlocal_meta);
this->uhm->GK.cal_gint(&inout);
@@ -198,13 +198,13 @@ template <> void HamiltLCAO>::updateHk(const int ik)
for (int ir = 0; ir < GlobalC::rhopw->nrxx; ir++)
{
GlobalC::pot.vr_eff1[ir] = GlobalC::pot.vr_eff(is, ir);
- if(XC_Functional::get_func_type()==3)
+ if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
GlobalC::pot.vofk_eff1[ir] = GlobalC::pot.vofk(is, ir);
}
}
- if(XC_Functional::get_func_type()==3)
+ if(XC_Functional::get_func_type()==3 || XC_Functional::get_func_type()==5)
{
Gint_inout inout(GlobalC::pot.vr_eff1, GlobalC::pot.vofk_eff1, is, Gint_Tools::job_type::vlocal_meta);
this->uhm->GK.cal_gint(&inout);
diff --git a/source/module_hamilt/hamilt_pw.cpp b/source/module_hamilt/hamilt_pw.cpp
index be54010fe3..30d055397a 100644
--- a/source/module_hamilt/hamilt_pw.cpp
+++ b/source/module_hamilt/hamilt_pw.cpp
@@ -7,10 +7,10 @@
#include "src_parallel/parallel_reduce.h"
#include "src_pw/global.h"
-#include "veff_pw.h"
-#include "ekinetic_pw.h"
-#include "meta_pw.h"
-#include "nonlocal_pw.h"
+#include "ks_pw/veff_pw.h"
+#include "ks_pw/ekinetic_pw.h"
+#include "ks_pw/meta_pw.h"
+#include "ks_pw/nonlocal_pw.h"
namespace hamilt
{
@@ -18,100 +18,87 @@ namespace hamilt
HamiltPW::HamiltPW()
{
this->classname = "HamiltPW";
- this->ops.resize(0);
- const int npwx = GlobalC::wf.npwx;
- const int npol = GlobalV::NPOL;
- const double tpiba = GlobalC::ucell.tpiba;
const double tpiba2 = GlobalC::ucell.tpiba2;
- const int* ngk = GlobalC::kv.ngk.data();
+ const double tpiba = GlobalC::ucell.tpiba;
const int* isk = GlobalC::kv.isk.data();
const double* gk2 = GlobalC::wfcpw->gk2;
if (GlobalV::T_IN_H)
{
- Operator* ekinetic = new EkineticPW(
- npwx,
- npol,
+ Operator* ekinetic = new Ekinetic(
tpiba2,
- ngk,
- gk2
+ gk2,
+ GlobalC::wfcpw->npwk_max
);
- this->ops.push_back(ekinetic);
+ if(this->ops == nullptr)
+ {
+ this->ops = ekinetic;
+ }
+ else
+ {
+ this->ops->add(ekinetic);
+ }
}
if (GlobalV::VL_IN_H)
{
- Operator* veff = new VeffPW(
- npwx,
- npol,
- ngk,
+ Operator* veff = new Veff(
isk,
&(GlobalC::pot.vr_eff),
GlobalC::wfcpw
);
- this->ops.push_back(veff);
+ if(this->ops == nullptr)
+ {
+ this->ops = veff;
+ }
+ else
+ {
+ this->ops->add(veff);
+ }
}
if (GlobalV::VNL_IN_H)
{
- Operator* nonlocal = new NonlocalPW(
- npwx,
- npol,
- ngk,
+ Operator* nonlocal = new Nonlocal(
isk,
&GlobalC::ppcell,
&GlobalC::ucell
);
- this->ops.push_back(nonlocal);
+ if(this->ops == nullptr)
+ {
+ this->ops = nonlocal;
+ }
+ else
+ {
+ this->ops->add(nonlocal);
+ }
}
- Operator* meta = new MetaPW(
- npwx,
- npol,
+ Operator* meta = new Meta(
tpiba,
- ngk,
isk,
&GlobalC::pot.vofk,
GlobalC::wfcpw
);
- this->ops.push_back(meta);
+ if(this->ops == nullptr)
+ {
+ this->ops = meta;
+ }
+ else
+ {
+ this->ops->add(meta);
+ }
}
HamiltPW::~HamiltPW()
{
int index = 0;
- if (GlobalV::T_IN_H)
- {
- delete (EkineticPW*)this->ops[index++];
- }
- if (GlobalV::VL_IN_H)
- {
- delete (VeffPW*)this->ops[index++];
- }
- if (GlobalV::VNL_IN_H)
- {
- delete (NonlocalPW*)this->ops[index++];
- }
- delete (MetaPW*)this->ops[index++];
+ delete this->ops;
}
void HamiltPW::updateHk(const int ik)
{
ModuleBase::TITLE("HamiltPW","updateHk");
- for(int iter = 0; iter < this->ops.size(); ++iter)
- {
- this->ops[iter]->init(ik);
- }
-
- return;
-}
+ this->ops->init(ik);
-void HamiltPW::hPsi(const std::complex *psi_in, std::complex *hpsi, const size_t size) const
-{
- ModuleBase::timer::tick("HamiltPW", "h_psi");
- for(int iter = 0; iter < this->ops.size(); ++iter)
- {
- this->ops[iter]->act(psi_in, hpsi, size);
- }
- ModuleBase::timer::tick("HamiltPW", "h_psi");
return;
}
@@ -122,10 +109,7 @@ void HamiltPW::sPsi
size_t size
) const
{
- for (size_t i=0; i *psi_in, std::complex *hpsi, const size_t size) const override;
virtual void sPsi(const std::complex *psi_in, std::complex *spsi, const size_t size) const override;
private:
diff --git a/source/module_hamilt/ks_pw/CMakeLists.txt b/source/module_hamilt/ks_pw/CMakeLists.txt
new file mode 100644
index 0000000000..c6e7006f1e
--- /dev/null
+++ b/source/module_hamilt/ks_pw/CMakeLists.txt
@@ -0,0 +1,8 @@
+add_library(
+ operator_ks_pw
+ OBJECT
+ ekinetic_pw.cpp
+ veff_pw.cpp
+ nonlocal_pw.cpp
+ meta_pw.cpp
+)
diff --git a/source/module_hamilt/ks_pw/ekinetic_pw.cpp b/source/module_hamilt/ks_pw/ekinetic_pw.cpp
new file mode 100644
index 0000000000..062ed1a722
--- /dev/null
+++ b/source/module_hamilt/ks_pw/ekinetic_pw.cpp
@@ -0,0 +1,59 @@
+#include "ekinetic_pw.h"
+
+#include "module_base/timer.h"
+#include "module_base/tool_quit.h"
+
+namespace hamilt
+{
+
+template class Ekinetic;
+
+template<>
+Ekinetic::Ekinetic(
+ double tpiba2_in,
+ const double* gk2_in,
+ const int gk2_dim_in
+)
+{
+ this->cal_type = 10;
+ this->tpiba2 = tpiba2_in;
+ this->gk2 = gk2_in;
+ this->gk2_dim = gk2_dim_in;
+ if( this->tpiba2 < 1e-10 || this->gk2 == nullptr
+ )
+ {
+ ModuleBase::WARNING_QUIT("EkineticPW", "Constuctor of Operator::EkineticPW is failed, please check your code!");
+ }
+}
+
+template<>
+void Ekinetic::act
+(
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+)const
+{
+ ModuleBase::timer::tick("Operator", "EkineticPW");
+ const int npw = psi_in->get_ngk(this->ik);
+ this->max_npw = psi_in->get_nbasis() / psi_in->npol;
+
+
+ const double *gk2_ik = &(this->gk2[this->ik * this->gk2_dim]);
+
+ for (int ib = 0; ib < n_npwx; ++ib)
+ {
+ for (int ig = 0; ig < npw; ++ig)
+ {
+ tmhpsi[ig] += gk2_ik[ig] * tpiba2 * tmpsi_in[ig];
+ }
+ tmhpsi += this->max_npw;
+ tmpsi_in += this->max_npw;
+ }
+
+ ModuleBase::timer::tick("Operator", "EkineticPW");
+ return;
+}
+
+} // namespace hamilt
\ No newline at end of file
diff --git a/source/module_hamilt/ks_pw/ekinetic_pw.h b/source/module_hamilt/ks_pw/ekinetic_pw.h
new file mode 100644
index 0000000000..d92b056096
--- /dev/null
+++ b/source/module_hamilt/ks_pw/ekinetic_pw.h
@@ -0,0 +1,45 @@
+#ifndef __EKINETICPW
+#define __EKINETICPW
+
+#include "operator_pw.h"
+
+namespace hamilt
+{
+
+template
+class Ekinetic : public T
+{
+ public:
+ Ekinetic(
+ double tpiba2_in,
+ const double* gk2_in,
+ const int gk2_dim_in
+ );
+
+ virtual ~Ekinetic(){};
+
+ virtual void act
+ (
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+ )const override;
+
+ private:
+
+ mutable int max_npw = 0;
+
+ mutable int npol = 0;
+
+ double tpiba2 = 0.0;
+
+ const double* gk2 = nullptr;
+
+ int gk2_dim = 0;
+
+};
+
+} // namespace hamilt
+
+#endif
\ No newline at end of file
diff --git a/source/module_hamilt/meta_pw.cpp b/source/module_hamilt/ks_pw/meta_pw.cpp
similarity index 68%
rename from source/module_hamilt/meta_pw.cpp
rename to source/module_hamilt/ks_pw/meta_pw.cpp
index de83e66547..c0274ca7bb 100644
--- a/source/module_hamilt/meta_pw.cpp
+++ b/source/module_hamilt/ks_pw/meta_pw.cpp
@@ -10,32 +10,35 @@
namespace hamilt
{
-MetaPW::MetaPW(
- int max_npw_in,
- int npol_in,
- double tpiba_in,
- const int* ngk_in,
+template class Meta;
+
+template<>
+Meta::Meta(
+ double tpiba_in,
const int* isk_in,
const ModuleBase::matrix* vk_in,
ModulePW::PW_Basis_K* wfcpw_in
)
{
- this->ngk = ngk_in;
+ this->cal_type = 13;
this->isk = isk_in;
- this->max_npw = max_npw_in;
this->tpiba = tpiba_in;
this->vk = vk_in;
this->wfcpw = wfcpw_in;
- this->npol = npol_in;
- if(this->ngk == nullptr || this->isk == nullptr || this->max_npw == 0
- || this->tpiba < 1e-10 || this->vk == nullptr || this->wfcpw == nullptr
- || this->npol == 0)
+ if(this->isk == nullptr || this->tpiba < 1e-10 || this->vk == nullptr || this->wfcpw == nullptr)
{
ModuleBase::WARNING_QUIT("MetaPW", "Constuctor of Operator::MetaPW is failed, please check your code!");
}
}
-void MetaPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const
+template<>
+void Meta::act
+(
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+)const
{
if (XC_Functional::get_func_type() != 3)
{
@@ -43,21 +46,15 @@ void MetaPW::act(const std::complex *psi_in, std::complex *hpsi,
}
ModuleBase::timer::tick("Operator", "MetaPW");
- int m = int(size / this->max_npw / this->npol);
- if (int(size - m * this->max_npw * this->npol) != 0)
- {
- m++;
- }
- const int npw = this->ngk[this->ik];
- const int current_spin = this->isk[this->ik];
- std::complex *tmhpsi;
- const std::complex *tmpsi_in;
+ const int npw = psi_in->get_ngk(this->ik);
+ const int current_spin = this->isk[this->ik];
+ this->max_npw = psi_in->get_nbasis() / psi_in->npol;
+ //npol == 2 case has not been considered
+ this->npol = psi_in->npol;
- tmhpsi = hpsi;
- tmpsi_in = psi_in;
std::complex *porter = new std::complex[wfcpw->nmaxgr];
- for (int ib = 0; ib < m; ++ib)
+ for (int ib = 0; ib < n_npwx; ++ib)
{
for (int j = 0; j < 3; j++)
{
@@ -82,6 +79,8 @@ void MetaPW::act(const std::complex *psi_in, std::complex *hpsi,
tmhpsi[ig] -= complex(0.0, fact) * porter[ig];
}
} // x,y,z directions
+ tmhpsi += this->max_npw;
+ tmpsi_in += this->max_npw;
}
delete[] porter;
ModuleBase::timer::tick("Operator", "MetaPW");
diff --git a/source/module_hamilt/meta_pw.h b/source/module_hamilt/ks_pw/meta_pw.h
similarity index 52%
rename from source/module_hamilt/meta_pw.h
rename to source/module_hamilt/ks_pw/meta_pw.h
index 63cc2c61a3..5a25d17c8e 100644
--- a/source/module_hamilt/meta_pw.h
+++ b/source/module_hamilt/ks_pw/meta_pw.h
@@ -1,38 +1,42 @@
#ifndef __METAPW
#define __METAPW
-#include "operator.h"
+#include "operator_pw.h"
#include "module_base/matrix.h"
#include "module_pw/pw_basis_k.h"
namespace hamilt
{
-class MetaPW : public Operator
+template
+class Meta : public T
{
public:
- MetaPW(
- int max_npw_in,
- int npol_in,
- double tpiba_in,
- const int* ngk_in,
+ Meta(
+ double tpiba2_in,
const int* isk_in,
const ModuleBase::matrix* vk,
ModulePW::PW_Basis_K* wfcpw
);
- void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override;
+ virtual ~Meta(){};
+
+ virtual void act
+ (
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+ )const override;
private:
- int max_npw = 0;
+ mutable int max_npw = 0;
- int npol = 0;
+ mutable int npol = 0;
double tpiba = 0.0;
- const int* ngk = nullptr;
-
const int* isk = nullptr;
const ModuleBase::matrix* vk = nullptr;
diff --git a/source/module_hamilt/nonlocal_pw.cpp b/source/module_hamilt/ks_pw/nonlocal_pw.cpp
similarity index 73%
rename from source/module_hamilt/nonlocal_pw.cpp
rename to source/module_hamilt/ks_pw/nonlocal_pw.cpp
index c84a016b9f..b065fed057 100644
--- a/source/module_hamilt/nonlocal_pw.cpp
+++ b/source/module_hamilt/ks_pw/nonlocal_pw.cpp
@@ -10,121 +10,55 @@
namespace hamilt
{
-NonlocalPW::NonlocalPW
+template class Nonlocal;
+
+template<>
+Nonlocal::Nonlocal
(
- int max_npw_in,
- int npol_in,
- const int* ngk_in,
const int* isk_in,
const pseudopot_cell_vnl* ppcell_in,
const UnitCell_pseudo* ucell_in
)
{
- this->max_npw = max_npw_in;
- this->npol = npol_in;
- this->ngk = ngk_in;
+ this->cal_type = 12;
this->isk = isk_in;
this->ppcell = ppcell_in;
this->ucell = ucell_in;
- if( this->max_npw == 0 || this->npol == 0 || this->ngk == nullptr
- || this->isk == nullptr || this->ppcell == nullptr || this->ucell == nullptr)
+ if( this->isk == nullptr || this->ppcell == nullptr || this->ucell == nullptr)
{
ModuleBase::WARNING_QUIT("NonlocalPW", "Constuctor of Operator::NonlocalPW is failed, please check your code!");
}
}
-void NonlocalPW::init(const int ik)
+template<>
+void Nonlocal::init(const int ik_in)
{
- this->ik = ik;
+ this->ik = ik_in;
// Calculate nonlocal pseudopotential vkb
if(this->ppcell->nkb > 0) //xiaohui add 2013-09-02. Attention...
{
this->ppcell->getvnl(this->ik, this->ppcell->vkb);
}
-}
-void NonlocalPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const
-{
- ModuleBase::timer::tick("Operator", "NonlocalPW");
- int m = int(size / this->max_npw / this->npol);
- if (int(size - m * this->max_npw * this->npol) != 0)
+ if(this->next_op != nullptr)
{
- m++;
+ this->next_op->init(ik_in);
}
- const int npw = this->ngk[this->ik];
-
- //------------------------------------
- //(1) the kinetical energy.
- //------------------------------------
- std::complex *tmhpsi;
- const std::complex *tmpsi_in;
-
- tmhpsi = hpsi;
- tmpsi_in = psi_in;
-
- if (this->ppcell->nkb > 0)
- {
- //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
- // qianrui optimize 2021-3-31
- int nkb = this->ppcell->nkb;
- ModuleBase::ComplexMatrix becp(this->npol * m, nkb, false);
- char transa = 'C';
- char transb = 'N';
- if (m == 1 && this->npol == 1)
- {
- int inc = 1;
- zgemv_(&transa,
- &npw,
- &nkb,
- &ModuleBase::ONE,
- this->ppcell->vkb.c,
- &this->max_npw,
- psi_in,
- &inc,
- &ModuleBase::ZERO,
- becp.c,
- &inc);
- }
- else
- {
- int npm = this->npol * m;
- zgemm_(&transa,
- &transb,
- &nkb,
- &npm,
- &npw,
- &ModuleBase::ONE,
- this->ppcell->vkb.c,
- &this->max_npw,
- psi_in,
- &this->max_npw,
- &ModuleBase::ZERO,
- becp.c,
- &nkb);
- }
-
- Parallel_Reduce::reduce_complex_double_pool(becp.c, nkb * this->npol * m);
-
- this->add_nonlocal_pp(hpsi, becp.c, m);
- }
- ModuleBase::timer::tick("Operator", "NonlocalPW");
- return;
}
//--------------------------------------------------------------------------
// this function sum up each non-local pseudopotential located on each atom,
//--------------------------------------------------------------------------
-void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const
+template<>
+void Nonlocal::add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const
{
- ModuleBase::timer::tick("NonlocalPW", "add_nonlocal_pp");
+ ModuleBase::timer::tick("Nonlocal", "add_nonlocal_pp");
// number of projectors
int nkb = this->ppcell->nkb;
- const int npw = this->ngk[this->ik];
-
- std::complex *ps = new std::complex[nkb * this->npol * m];
- ModuleBase::GlobalFunc::ZEROS(ps, this->npol * m * nkb);
+ std::complex *ps = new std::complex[nkb * m];
+ ModuleBase::GlobalFunc::ZEROS(ps, m * nkb);
int sum = 0;
int iat = 0;
@@ -174,10 +108,10 @@ void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::compl
{
for (int ip2 = 0; ip2 < nproj; ip2++)
{
- for (int ib = 0; ib < m; ++ib)
+ for (int ib = 0; ib < m; ib+=2)
{
- psind = (sum + ip2) * 2 * m + ib * 2;
- becpind = ib * nkb * 2 + sum + ip;
+ psind = (sum + ip2) * m + ib;
+ becpind = ib * nkb + sum + ip;
becp1 = becp[becpind];
becp2 = becp[becpind + nkb];
ps[psind] += this->ppcell->deeq_nc(0, iat, ip2, ip) * becp1
@@ -198,15 +132,15 @@ void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::compl
// qianrui optimize 2021-3-31
char transa = 'N';
char transb = 'T';
- if (this->npol == 1 && m == 1)
+ if (m == 1)
{
int inc = 1;
zgemv_(&transa,
- &npw,
+ &this->npw,
&(this->ppcell->nkb),
&ModuleBase::ONE,
this->ppcell->vkb.c,
- &this->max_npw,
+ &this->ppcell->vkb.nc,
ps,
&inc,
&ModuleBase::ONE,
@@ -215,15 +149,15 @@ void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::compl
}
else
{
- int npm = this->npol * m;
+ int npm = m;
zgemm_(&transa,
&transb,
- &npw,
+ &this->npw,
&npm,
&(this->ppcell->nkb),
&ModuleBase::ONE,
this->ppcell->vkb.c,
- &this->max_npw,
+ &this->ppcell->vkb.nc,
ps,
&npm,
&ModuleBase::ONE,
@@ -232,7 +166,70 @@ void NonlocalPW::add_nonlocal_pp(std::complex *hpsi_in, const std::compl
}
delete[] ps;
- ModuleBase::timer::tick("NonlocalPW", "add_nonlocal_pp");
+ ModuleBase::timer::tick("Nonlocal", "add_nonlocal_pp");
+ return;
+}
+
+template<>
+void Nonlocal::act
+(
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+)const
+{
+ ModuleBase::timer::tick("Operator", "NonlocalPW");
+ this->npw = psi_in->get_ngk(this->ik);
+ this->max_npw = psi_in->get_nbasis() / psi_in->npol;
+ this->npol = psi_in->npol;
+
+ if (this->ppcell->nkb > 0)
+ {
+ //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+ // qianrui optimize 2021-3-31
+ int nkb = this->ppcell->nkb;
+ ModuleBase::ComplexMatrix becp(n_npwx, nkb, false);
+ char transa = 'C';
+ char transb = 'N';
+ if (n_npwx == 1)
+ {
+ int inc = 1;
+ zgemv_(&transa,
+ &this->npw,
+ &nkb,
+ &ModuleBase::ONE,
+ this->ppcell->vkb.c,
+ &this->ppcell->vkb.nc,
+ tmpsi_in,
+ &inc,
+ &ModuleBase::ZERO,
+ becp.c,
+ &inc);
+ }
+ else
+ {
+ int npm = n_npwx;
+ zgemm_(&transa,
+ &transb,
+ &nkb,
+ &npm,
+ &this->npw,
+ &ModuleBase::ONE,
+ this->ppcell->vkb.c,
+ &this->ppcell->vkb.nc,
+ tmpsi_in,
+ &this->max_npw,
+ &ModuleBase::ZERO,
+ becp.c,
+ &nkb);
+ }
+
+ Parallel_Reduce::reduce_complex_double_pool(becp.c, nkb * n_npwx);
+
+ this->add_nonlocal_pp(tmhpsi, becp.c, n_npwx);
+ }
+ ModuleBase::timer::tick("Operator", "NonlocalPW");
return;
}
diff --git a/source/module_hamilt/nonlocal_pw.h b/source/module_hamilt/ks_pw/nonlocal_pw.h
similarity index 55%
rename from source/module_hamilt/nonlocal_pw.h
rename to source/module_hamilt/ks_pw/nonlocal_pw.h
index a17a902a39..2b57f611cc 100644
--- a/source/module_hamilt/nonlocal_pw.h
+++ b/source/module_hamilt/ks_pw/nonlocal_pw.h
@@ -1,7 +1,7 @@
#ifndef __NONLOCALPW
#define __NONLOCALPW
-#include "operator.h"
+#include "operator_pw.h"
#include "module_cell/unitcell_pseudo.h"
@@ -10,30 +10,36 @@
namespace hamilt
{
-class NonlocalPW : public Operator
+template
+class Nonlocal : public T
{
public:
- NonlocalPW(
- int max_npw_in,
- int npol_in,
- const int* ngk_in,
+ Nonlocal(
const int* isk_in,
const pseudopot_cell_vnl* ppcell_in,
const UnitCell_pseudo* ucell_in
);
- void init(const int ik)override;
+ virtual ~Nonlocal(){};
- void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override;
+ virtual void init(const int ik_in)override;
+
+ virtual void act
+ (
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+ )const override;
private:
void add_nonlocal_pp(std::complex *hpsi_in, const std::complex *becp, const int m) const;
- int max_npw = 0;
+ mutable int max_npw = 0;
+
+ mutable int npw = 0;
- int npol = 0;
-
- const int* ngk = nullptr;
+ mutable int npol = 0;
const int* isk = nullptr;
diff --git a/source/module_hamilt/ks_pw/operator_pw.h b/source/module_hamilt/ks_pw/operator_pw.h
new file mode 100644
index 0000000000..45d1d42201
--- /dev/null
+++ b/source/module_hamilt/ks_pw/operator_pw.h
@@ -0,0 +1,60 @@
+#ifndef __OPERATORPW
+#define __OPERATORPW
+#include"module_hamilt/operator.h"
+#include "module_base/timer.h"
+
+namespace hamilt
+{
+
+class OperatorPW : public Operator
+{
+ public:
+ virtual ~OperatorPW(){};
+
+ //in PW code, different operators donate hPsi independently
+ //run this->act function for the first operator and run all act() for other nodes in chain table
+ virtual hpsi_info hPsi(const hpsi_info& input)const
+ {
+ ModuleBase::timer::tick("OperatorPW", "hPsi");
+ std::tuple*, int> psi_info = std::get<0>(input)->to_range(std::get<1>(input));
+ int n_npwx = std::get<1>(psi_info);
+
+ std::complex *tmhpsi = this->get_hpsi(input);
+ const std::complex *tmpsi_in = std::get<0>(psi_info);
+
+ this->act(std::get<0>(input), n_npwx, tmpsi_in, tmhpsi);
+ OperatorPW* node((OperatorPW*)this->next_op);
+ while(node != nullptr)
+ {
+ node->act(std::get<0>(input), n_npwx, tmpsi_in, tmhpsi);
+ node = (OperatorPW*)(node->next_op);
+ }
+
+ //during recursive call of hPsi, delete the input psi
+ if(this->recursive) delete std::get<0>(input);
+
+ ModuleBase::timer::tick("OperatorPW", "hPsi");
+
+ return hpsi_info(this->hpsi, psi::Range(1, 0, 0, n_npwx/std::get<0>(input)->npol));
+ }
+
+ //main function which should be modified in Operator for PW base
+ //do operation : |hpsi_choosed> = V|psi_choosed>
+ //V is the target operator act on choosed psi, the consequence should be added to choosed hpsi
+ virtual void act
+ (
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+ )const
+ {
+ return;
+ }
+
+
+};
+
+}//end namespace hamilt
+
+#endif
\ No newline at end of file
diff --git a/source/module_hamilt/veff_pw.cpp b/source/module_hamilt/ks_pw/veff_pw.cpp
similarity index 77%
rename from source/module_hamilt/veff_pw.cpp
rename to source/module_hamilt/ks_pw/veff_pw.cpp
index bfec4ff1e9..ade8ddeaa1 100644
--- a/source/module_hamilt/veff_pw.cpp
+++ b/source/module_hamilt/ks_pw/veff_pw.cpp
@@ -7,47 +7,42 @@
namespace hamilt
{
-VeffPW::VeffPW(
- int max_npw_in,
- int npol_in,
- const int* ngk_in,
+template class Veff;
+
+template<>
+Veff::Veff(
const int* isk_in,
const ModuleBase::matrix* veff_in,
ModulePW::PW_Basis_K* wfcpw_in
)
{
- this->max_npw = max_npw_in;
- this->npol = npol_in;
- this->ngk = ngk_in;
+ this->cal_type = 11;
this->isk = isk_in;
this->veff = veff_in;
this->wfcpw = wfcpw_in;
- if(this->max_npw == 0 || this->npol == 0 || this->ngk == nullptr
- || this->isk == nullptr || this->veff == nullptr || this->wfcpw == nullptr)
+ if( this->isk == nullptr || this->veff == nullptr || this->wfcpw == nullptr)
{
ModuleBase::WARNING_QUIT("VeffPW", "Constuctor of Operator::VeffPW is failed, please check your code!");
}
}
-void VeffPW::act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const
+template<>
+void Veff::act
+(
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+)const
{
ModuleBase::timer::tick("Operator", "VeffPW");
- int m = int(size / this->max_npw / this->npol);
- if (int(size - m * this->max_npw * this->npol) != 0)
- {
- m++;
- }
- const int npw = this->ngk[this->ik];
+ this->max_npw = psi_in->get_nbasis() / psi_in->npol;
const int current_spin = this->isk[this->ik];
-
- std::complex *tmhpsi;
- const std::complex *tmpsi_in;
-
+ this->npol = psi_in->npol;
+
std::complex *porter = new std::complex[wfcpw->nmaxgr];
- tmhpsi = hpsi;
- tmpsi_in = psi_in;
- for (int ib = 0; ib < m; ++ib)
+ for (int ib = 0; ib < n_npwx; ib += this->npol)
{
if (this->npol == 1)
{
diff --git a/source/module_hamilt/veff_pw.h b/source/module_hamilt/ks_pw/veff_pw.h
similarity index 53%
rename from source/module_hamilt/veff_pw.h
rename to source/module_hamilt/ks_pw/veff_pw.h
index 6038407cd5..978689f4d5 100644
--- a/source/module_hamilt/veff_pw.h
+++ b/source/module_hamilt/ks_pw/veff_pw.h
@@ -1,34 +1,38 @@
#ifndef __VEFFPW
#define __VEFFPW
-#include "operator.h"
+#include "operator_pw.h"
#include "module_base/matrix.h"
#include "module_pw/pw_basis_k.h"
namespace hamilt
{
-class VeffPW : public Operator
+template
+class Veff : public T
{
public:
- VeffPW(
- int max_npw_in,
- int npol_in,
- const int* ngk_in,
+ Veff(
const int* isk_in,
const ModuleBase::matrix* veff_in,
ModulePW::PW_Basis_K* wfcpw_in
);
- void act(const std::complex *psi_in, std::complex *hpsi, const size_t size) const override;
+ virtual ~Veff(){};
- private:
+ virtual void act
+ (
+ const psi::Psi> *psi_in,
+ const int n_npwx,
+ const std::complex* tmpsi_in,
+ std::complex* tmhpsi
+ )const override;
- int max_npw = 0;
+ private:
- int npol = 0;
+ mutable int max_npw = 0;
- const int* ngk = nullptr;
+ mutable int npol = 0;
const int* isk = nullptr;
diff --git a/source/module_hamilt/operator.h b/source/module_hamilt/operator.h
index 921601e0e2..a5d4aa1967 100644
--- a/source/module_hamilt/operator.h
+++ b/source/module_hamilt/operator.h
@@ -2,6 +2,8 @@
#define __OPERATOR
#include
+#include "module_psi/psi.h"
+#include "module_base/global_function.h"
namespace hamilt
{
@@ -9,14 +11,89 @@ namespace hamilt
class Operator
{
public:
- virtual void act(const std::complex *psi_in, std::complex *hpsi, const size_t size)const {return;}
+ Operator(){};
+ virtual ~Operator()
+ {
+ if(this->hpsi != nullptr) delete this->hpsi;
+ Operator* last = this->next_op;
+ while(last != nullptr)
+ {
+ Operator* node_delete = last;
+ last = last->next_op;
+ node_delete->next_op = nullptr;
+ delete node_delete;
+ }
+ }
+
+ typedef std::tuple>*, const psi::Range> hpsi_info;
+ virtual hpsi_info hPsi(const hpsi_info& input)const {return hpsi_info(nullptr, 0);}
+
virtual void act(std::complex *hk_matrix)const {return;}
virtual void act(double *hk_matrix)const {return;}
- virtual void init(const int ik){this->ik = ik;}
+ virtual void init(const int ik_in)
+ {
+ this->ik = ik_in;
+ if(this->next_op != nullptr)
+ {
+ this->next_op->init(ik_in);
+ }
+ }
+
+ virtual void add(Operator* next)
+ {
+ if(next==nullptr) return;
+ if(next->next_op != nullptr) this->add(next->next_op);
+ Operator* last = this;
+ while(last->next_op != nullptr)
+ {
+ if(next->cal_type==last->cal_type)
+ {
+ last->add(next);
+ return;
+ }
+ last = last->next_op;
+ }
+ last->next_op = next;
+ }
protected:
int ik = 0;
+
+ mutable bool recursive = false;
+
+ //calculation type, only different type can be in main chain table
+ int cal_type = 0;
+ Operator* next_op = nullptr;
+
+ //if this Operator is first node in chain table, hpsi would not be empty
+ mutable psi::Psi>* hpsi = nullptr;
+
+ std::complex* get_hpsi(const hpsi_info& info)const
+ {
+ const int nbands_range = (std::get<1>(info).range_2 - std::get<1>(info).range_1 + 1);
+ //recursive call of hPsi, hpsi inputs as new psi,
+ //create a new hpsi and delete old hpsi later
+ if(this->hpsi != std::get<0>(info) )
+ {
+ this->recursive = false;
+ if(this->hpsi != nullptr)
+ {
+ delete this->hpsi;
+ }
+ }
+ else
+ {
+ this->recursive = true;
+ }
+ //create a new hpsi
+ this->hpsi = new psi::Psi>(std::get<0>(info)[0], 1, nbands_range);
+
+ std::complex* pointer_hpsi = this->hpsi->get_pointer();
+ size_t total_hpsi_size = nbands_range * this->hpsi->get_nbasis();
+ ModuleBase::GlobalFunc::ZEROS(pointer_hpsi, total_hpsi_size);
+ return pointer_hpsi;
+ }
};
}//end namespace hamilt
diff --git a/source/module_hsolver/diago_cg.cpp b/source/module_hsolver/diago_cg.cpp
index 70342f0f59..5a22b4a283 100644
--- a/source/module_hsolver/diago_cg.cpp
+++ b/source/module_hsolver/diago_cg.cpp
@@ -10,6 +10,8 @@
namespace hsolver
{
+typedef hamilt::Operator::hpsi_info hp_info;
+
DiagoCG::DiagoCG(const double *precondition_in)
{
this->precondition = precondition_in;
@@ -43,34 +45,46 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
// "poor man" iterative diagonalization of a complex hermitian matrix
// through preconditioned conjugate gradient algorithm
// Band-by-band algorithm with minimal use of memory
- // Calls h_1phi and s_1phi to calculate H|phi> and S|phi>
+ // Calls hPhi and sPhi to calculate H|phi> and S|phi>
// Works for generalized eigenvalue problem (US pseudopotentials) as well
//-------------------------------------------------------------------
+ this->phi_m = new psi::Psi>(phi, 1, 1);
+ this->hphi.resize(this->dim, ModuleBase::ZERO);
this->sphi.resize(this->dim, ModuleBase::ZERO);
+
+ this->cg = new psi::Psi>(phi, 1, 1);
this->scg.resize(this->dim, ModuleBase::ZERO);
- this->hphi.resize(this->dim, ModuleBase::ZERO);
+ this->pphi.resize(this->dim, ModuleBase::ZERO);
+
+ //in band_by_band CG method, only the first band in phi_m would be calculated
+ psi::Range cg_hpsi_range(0);
+
this->gradient.resize(this->dim, ModuleBase::ZERO);
- this->cg.resize(this->dim, ModuleBase::ZERO);
this->g0.resize(this->dim, ModuleBase::ZERO);
- this->pphi.resize(this->dim, ModuleBase::ZERO);
this->lagrange.resize(this->n_band, ModuleBase::ZERO);
- this->phi_m.resize(this->dim, ModuleBase::ZERO);
for (int m = 0; m < this->n_band; m++)
{
if (test_cg > 2)
GlobalV::ofs_running << "Diagonal Band : " << m << std::endl;
- for (int i = 0; i < this->dim; i++)
+ //copy psi_in into internal psi, m=0 has been done in Constructor
+ if(m>0)
{
- phi_m[i] = phi(m, i);
+ const std::complex* psi_m_in = &(phi(m, 0));
+ auto pphi_m = this->phi_m->get_pointer();
+ ModuleBase::GlobalFunc::COPYARRAY(psi_m_in, pphi_m, this->dim);
}
+ phm_in->sPsi(this->phi_m->get_pointer(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)>
+ this->schmit_orth(m, phi);
+ phm_in->sPsi(this->phi_m->get_pointer(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)>
- phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)>
- this->schmit_orth(phm_in, m, phi);
- phm_in->hPsi(this->phi_m.data(), this->hphi.data(), (size_t)this->dim);
- phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim);
+ //do hPsi, actually the result of hpsi stored in Operator,
+ //the necessary of copying operation should be checked later
+ hp_info cg_hpsi_in(this->phi_m, cg_hpsi_range);
+ const std::complex* hpsi_out = std::get<0>(phm_in->ops->hPsi(cg_hpsi_in))->get_pointer();
+ ModuleBase::GlobalFunc::COPYARRAY(hpsi_out, this->hphi.data(), this->dim);
- this->eigenvalue[m] = ModuleBase::GlobalFunc::ddot_real(this->dim, this->phi_m.data(), this->hphi.data());
+ this->eigenvalue[m] = ModuleBase::GlobalFunc::ddot_real(this->dim, this->phi_m->get_pointer(), this->hphi.data());
int iter = 0;
double gg_last = 0.0;
@@ -82,16 +96,19 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
this->calculate_gradient();
this->orthogonal_gradient(phm_in, phi, m);
this->calculate_gamma_cg(iter, gg_last, cg_norm, theta);
- converged = this->update_psi(phm_in, cg_norm, theta, this->eigenvalue[m]);
+
+ hp_info cg_hpsi_in(this->cg, cg_hpsi_range);
+ const std::complex* cg_hpsi = std::get<0>(phm_in->ops->hPsi(cg_hpsi_in))->get_pointer();
+ ModuleBase::GlobalFunc::COPYARRAY(cg_hpsi, this->pphi.data(), this->dim);
+ phm_in->sPsi(this->cg->get_pointer(), this->scg.data(), (size_t)this->dim);
+ converged = this->update_psi(cg_norm, theta, this->eigenvalue[m]);
+
if (converged)
break;
} // end iter
std::complex* psi_temp = &(phi(m, 0));
- for (int i = 0; i < this->dim; i++)
- {
- psi_temp[i] = phi_m[i];
- }
+ ModuleBase::GlobalFunc::COPYARRAY(this->phi_m->get_pointer(), psi_temp, this->dim);
if (!converged)
{
@@ -118,27 +135,20 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
// last calculated eigenvalue should be in the i-th position: reorder
double e0 = eigenvalue[m];
- // dcopy(phi, m, pphi);
- for (int ig = 0; ig < this->dim; ig++)
- {
- pphi[ig] = psi_temp[ig];
- }
+ ModuleBase::GlobalFunc::COPYARRAY(psi_temp, pphi.data(), this->dim);
for (int j = m; j >= i + 1; j--)
{
eigenvalue[j] = eigenvalue[j - 1];
- for (int ig = 0; ig < this->dim; ig++)
- {
- phi(j, ig) = phi(j - 1, ig);
- }
+ std::complex* phi_j = &phi(j, 0);
+ std::complex* phi_j1 = &phi(j-1, 0);
+ ModuleBase::GlobalFunc::COPYARRAY(phi_j1, phi_j, this->dim);
}
eigenvalue[i] = e0;
// dcopy(pphi, phi, i);
- for (int ig = 0; ig < this->dim; ig++)
- {
- phi(i, ig) = pphi[ig];
- }
+ std::complex* phi_pointer = &phi(i, 0);
+ ModuleBase::GlobalFunc::COPYARRAY(pphi.data(), phi_pointer, this->dim);
// this procedure should be good if only a few inversions occur,
// extremely inefficient if eigenvectors are often in bad order
// (but this should not happen)
@@ -150,6 +160,9 @@ void DiagoCG::diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &
avg /= this->n_band;
DiagoIterAssist::avg_iter += avg;
+ delete this->phi_m;
+ delete this->cg;
+
ModuleBase::timer::tick("DiagoCG", "diag_once");
return;
} // end subroutine ccgdiagg
@@ -271,6 +284,8 @@ void DiagoCG::calculate_gamma_cg(const int iter, double &gg_last, const double &
if (test_cg == 1)
ModuleBase::TITLE("DiagoCG", "calculate_gamma_cg");
// ModuleBase::timer::tick("DiagoCG","gamma_cg");
+ auto pcg = this->cg->get_pointer();
+ auto pphi_m = this->phi_m->get_pointer();
double gg_inter;
if (iter > 0)
{
@@ -301,10 +316,7 @@ void DiagoCG::calculate_gamma_cg(const int iter, double &gg_last, const double &
gg_last = gg_now;
// (50) cg direction first value : |g>
// |cg> = |g>
- for (int i = 0; i < this->dim; i++)
- {
- this->cg[i] = this->gradient[i];
- }
+ ModuleBase::GlobalFunc::COPYARRAY(this->gradient.data(), pcg, this->dim);
}
else
{
@@ -318,35 +330,38 @@ void DiagoCG::calculate_gamma_cg(const int iter, double &gg_last, const double &
// (6) Update cg direction !(need gamma and |go> ):
for (int i = 0; i < this->dim; i++)
{
- this->cg[i] = gamma * this->cg[i] + this->gradient[i];
+ pcg[i] = gamma * pcg[i] + this->gradient[i];
}
const double norma = gamma * cg_norm * sin(theta);
- for (int i = 0; i < this->dim; i++)
+ std::complex znorma(norma * -1, 0.0);
+ const int one = 1;
+ zaxpy_(&this->dim, &znorma, pphi_m, &one, pcg, &one);
+ /*for (int i = 0; i < this->dim; i++)
{
- this->cg[i] -= norma * this->phi_m[i];
- }
+ pcg[i] -= norma * pphi_m[i];
+ }*/
}
// ModuleBase::timer::tick("DiagoCG","gamma_cg");
return;
}
-bool DiagoCG::update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta, double &eigenvalue)
+bool DiagoCG::update_psi(double &cg_norm, double &theta, double &eigenvalue)
{
if (test_cg == 1)
ModuleBase::TITLE("DiagoCG", "update_psi");
// ModuleBase::timer::tick("DiagoCG","update");
- phm_in->hPsi(this->cg.data(), this->pphi.data(), (size_t)this->dim);
- phm_in->sPsi(this->cg.data(), this->scg.data(), (size_t)this->dim);
- cg_norm = sqrt(ModuleBase::GlobalFunc::ddot_real(this->dim, this->cg.data(), this->scg.data()));
+ cg_norm = sqrt(ModuleBase::GlobalFunc::ddot_real(this->dim, this->cg->get_pointer(), this->scg.data()));
if (cg_norm < 1.0e-10)
return 1;
+ std::complex* phi_m_pointer = this->phi_m->get_pointer();
+
const double a0
- = ModuleBase::GlobalFunc::ddot_real(this->dim, this->phi_m.data(), this->pphi.data()) * 2.0 / cg_norm;
+ = ModuleBase::GlobalFunc::ddot_real(this->dim, phi_m_pointer, this->pphi.data()) * 2.0 / cg_norm;
const double b0
- = ModuleBase::GlobalFunc::ddot_real(this->dim, this->cg.data(), this->pphi.data()) / (cg_norm * cg_norm);
+ = ModuleBase::GlobalFunc::ddot_real(this->dim, this->cg->get_pointer(), this->pphi.data()) / (cg_norm * cg_norm);
const double e0 = eigenvalue;
theta = atan(a0 / (e0 - b0)) / 2.0;
@@ -371,9 +386,10 @@ bool DiagoCG::update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta,
// std::cout << "\n cg_norm_fac = "<< cg_norm * cg_norm;
// std::cout << "\n overlap = " << this->ddot(dim, phi_m, phi_m);
+ auto pcg = this->cg->get_pointer();
for (int i = 0; i < this->dim; i++)
{
- this->phi_m[i] = this->phi_m[i] * cost + sint_norm * this->cg[i];
+ phi_m_pointer[i] = phi_m_pointer[i] * cost + sint_norm * pcg[i];
}
// std::cout << "\n overlap2 = " << this->ddot(dim, phi_m, phi_m);
@@ -395,7 +411,7 @@ bool DiagoCG::update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta,
}
}
-void DiagoCG::schmit_orth(hamilt::Hamilt *phm_in,
+void DiagoCG::schmit_orth(
const int &m, // end
const psi::Psi> &psi)
{
@@ -454,7 +470,7 @@ void DiagoCG::schmit_orth(hamilt::Hamilt *phm_in,
lagrange_so.data(),
&inc,
&ModuleBase::ONE,
- this->phi_m.data(),
+ this->phi_m->get_pointer(),
&inc);
psi_norm -= ModuleBase::GlobalFunc::ddot_real(m, lagrange_so.data(), lagrange_so.data(), false);
//======================================================================
@@ -483,13 +499,12 @@ void DiagoCG::schmit_orth(hamilt::Hamilt *phm_in,
psi_norm = sqrt(psi_norm);
+ auto pphi_m = this->phi_m->get_pointer();
for (int ig = 0; ig < this->dim; ig++)
{
- this->phi_m[ig] /= psi_norm;
+ pphi_m[ig] /= psi_norm;
}
- phm_in->sPsi(this->phi_m.data(), this->sphi.data(), (size_t)this->dim); // sphi = S|psi(m)>
-
// ModuleBase::timer::tick("DiagoCG","schmit_orth");
return;
}
diff --git a/source/module_hsolver/diago_cg.h b/source/module_hsolver/diago_cg.h
index 6f681017f4..5503fc368e 100644
--- a/source/module_hsolver/diago_cg.h
+++ b/source/module_hsolver/diago_cg.h
@@ -43,24 +43,27 @@ class DiagoCG : public DiagH
/// eigenvalue results
double *eigenvalue = nullptr;
+ /// temp vector for new psi for one band, size dim
+ psi::Psi>* phi_m = nullptr;
/// temp vector for S|psi> for one band, size dim
std::vector> sphi;
- /// temp vector for , size dim
- std::vector> scg;
/// temp vector for H|psi> for one band, size dim
std::vector> hphi;
+
/// temp vector for , size dim
- std::vector> gradient;
- /// temp vector for , size dim
- std::vector> cg;
+ psi::Psi>* cg = nullptr;
/// temp vector for , size dim
- std::vector> g0;
+ std::vector> scg;
/// temp vector for store psi in sorting with eigenvalues, size dim
std::vector> pphi;
+
+ /// temp vector for , size dim
+ std::vector> gradient;
+ /// temp vector for , size dim
+ std::vector> g0;
/// temp vector for matrix eigenvector * vector S|psi> , size m_band
std::vector> lagrange;
- /// temp vector for new psi for one band, size dim
- std::vector> phi_m;
+
void calculate_gradient();
@@ -68,9 +71,9 @@ class DiagoCG : public DiagH
void calculate_gamma_cg(const int iter, double &gg_last, const double &cg0, const double &theta);
- bool update_psi(hamilt::Hamilt *phm_in, double &cg_norm, double &theta, double &eigenvalue);
+ bool update_psi(double &cg_norm, double &theta, double &eigenvalue);
- void schmit_orth(hamilt::Hamilt *phm_in, const int &m, const psi::Psi> &psi);
+ void schmit_orth(const int &m, const psi::Psi> &psi);
// used in diag() for template replace Hamilt with Hamilt_PW
void diag_mock(hamilt::Hamilt *phm_in, psi::Psi> &phi, double *eigenvalue_in);
diff --git a/source/module_hsolver/diago_david.cpp b/source/module_hsolver/diago_david.cpp
index aab7acbbcf..be59f37dde 100644
--- a/source/module_hsolver/diago_david.cpp
+++ b/source/module_hsolver/diago_david.cpp
@@ -8,6 +8,7 @@
namespace hsolver
{
+typedef hamilt::Operator::hpsi_info hp_info;
int DiagoDavid::PW_DIAG_NDIM = 4;
@@ -39,7 +40,7 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
int nbase_x = DiagoDavid::PW_DIAG_NDIM * nband; // maximum dimension of the reduced basis set
- ModuleBase::ComplexMatrix basis(nbase_x, dim); // the reduced basis set
+ psi::Psi> basis(1, nbase_x, dim, &(psi.get_ngk(0))); // the reduced basis set
ModuleBase::ComplexMatrix hp(nbase_x, dim); // the product of H and psi in the reduced basis set
ModuleBase::ComplexMatrix sp(nbase_x, dim); // the Product of S and psi in the reduced basis set
@@ -48,12 +49,6 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
ModuleBase::ComplexMatrix vc(nbase_x, nbase_x); // Eigenvectors of hc
std::vector eigenvalue(nbase_x); // the lowest N eigenvalues of hc
- std::vector> psi_m(dim);
- std::vector> hpsi(dim);
- std::vector> spsi(dim);
- std::vector> ppsi(dim);
- std::vector> respsi(dim);
-
std::vector convflag(nband, false); // convflag[m] = true if the m th band is convergent
std::vector unconv(nband); // unconv[m] store the number of the m th unconvergent band
@@ -64,27 +59,54 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
ModuleBase::timer::tick("DiagoDavid", "first");
// orthogonalise the initial trial psi(0~nband-1)
+ //plan for SchmitOrth
+ ModuleBase::ComplexMatrix lagrange_matrix(nband, nband);
+ std::vector pre_matrix_mm_m(nband, 0);
+ std::vector pre_matrix_mv_m(nband, 1);
+ this->planSchmitOrth(nband, pre_matrix_mm_m.data(), pre_matrix_mv_m.data());
+ for( int m = 0; m < nband; m++)
+ {
+ phm_in->sPsi(&psi(m, 0), &sp(m, 0), (size_t)dim);
+ }
+ //begin SchmitOrth
for (int m = 0; m < nband; m++)
{
// psi_m = psi(m)
- for (int ig = 0; ig < dim; ig++)
+ ModuleBase::GlobalFunc::COPYARRAY(&psi(m, 0), &basis(m, 0), dim);
+ /*for (int ig = 0; ig < dim; ig++)
{
psi_m[ig] = psi(m, ig);
- }
-
- this->SchmitOrth(phm_in, dim, nband, m, basis, psi_m.data(), spsi.data());
-
- phm_in->hPsi(psi_m.data(), hpsi.data(), (size_t)dim);
- phm_in->sPsi(psi_m.data(), spsi.data(), (size_t)dim);
+ }*/
+
+ //phm_in->sPsi(psi_m.data(), spsi.data(), (size_t)dim);
+ this->SchmitOrth(
+ dim,
+ nband,
+ m,
+ basis,
+ sp,
+ &lagrange_matrix(m, 0),
+ pre_matrix_mm_m[m],
+ pre_matrix_mv_m[m]
+ );
+ phm_in->sPsi(&basis(m, 0), &sp(m, 0), (size_t)dim);
// basis(m) = psi_m, hp(m) = H |psi_m>, sp(m) = S |psi_m>
+ //ModuleBase::GlobalFunc::COPYARRAY(psi_m.data(), &basis(m, 0), dim);
+ //ModuleBase::GlobalFunc::COPYARRAY(spsi.data(), &sp(m, 0), dim);
+ /*std::complex* sp_p = &sp(m, 0);
+ std::complex* basis_p = &basis(m, 0);
for (int ig = 0; ig < dim; ig++)
{
- basis(m, ig) = psi_m[ig];
- hp(m, ig) = hpsi[ig];
- sp(m, ig) = spsi[ig];
- }
+ basis_p[ig] = psi_m[ig];
+ //hp(m, ig) = hpsi[ig];
+ sp_p[ig] = spsi[ig];
+ }*/
}
+ //end of SchmitOrth and calculate H|psi>
+ hp_info dav_hpsi_in(&basis, psi::Range(1, 0, 0, nband-1));
+ auto hp_psi = std::get<0>(phm_in->ops->hPsi(dav_hpsi_in));
+ ModuleBase::GlobalFunc::COPYARRAY(hp_psi->get_pointer(), &hp(0, 0), hp_psi->get_nbasis() * nband);
hc.zero_out();
sc.zero_out();
@@ -114,11 +136,7 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
sp,
vc,
unconv.data(),
- eigenvalue.data(),
- hpsi.data(),
- spsi.data(),
- ppsi.data(),
- respsi.data());
+ eigenvalue.data());
this->cal_elem(dim, nbase, this->notconv, basis, hp, sp, hc, sc);
@@ -148,7 +166,22 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
// updata eigenvectors of Hamiltonian
ModuleBase::GlobalFunc::ZEROS(psi.get_pointer(), psi.get_nbands() * psi.get_nbasis());
- for (int m = 0; m < nband; m++)
+ char transa = 'N';
+ char transb = 'T';
+ zgemm_(&transa,
+ &transb,
+ &dim, // m: row of A,C
+ &nband, // n: col of B,C
+ &nbase, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ basis.get_pointer(), // A
+ &basis.get_nbasis(), // LDA: if(N) max(1,m) if(T) max(1,k)
+ vc.c, // B
+ &nbase_x, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ psi.get_pointer(), // C
+ &psi.get_nbasis()); // LDC: if(N) max(1, m)
+ /*for (int m = 0; m < nband; m++)
{
for (int j = 0; j < nbase; j++)
{
@@ -157,7 +190,7 @@ void DiagoDavid::diag_mock(hamilt::Hamilt* phm_in, psi::Psi
psi(m, ig) += vc(j, m) * basis(j, ig);
}
}
- }
+ }*/
if (!this->notconv || (dav_iter == DiagoIterAssist::PW_DIAG_NMAX))
{
@@ -190,52 +223,165 @@ void DiagoDavid::cal_grad(hamilt::Hamilt* phm_in,
const int &npw,
const int &nbase, // current dimension of the reduced basis
const int ¬conv,
- ModuleBase::ComplexMatrix &basis,
+ psi::Psi> &basis,
ModuleBase::ComplexMatrix &hp,
ModuleBase::ComplexMatrix &sp,
const ModuleBase::ComplexMatrix &vc,
const int *unconv,
- const double *eigenvalue,
- std::complex *hpsi,
- std::complex *spsi,
- std::complex *ppsi,
- std::complex *respsi)
+ const double *eigenvalue)
{
if (test_david == 1)
ModuleBase::TITLE("DiagoDavid", "cal_grad");
+ if(notconv == 0) return;
ModuleBase::timer::tick("DiagoDavid", "cal_grad");
+ //use template pointer for accelerate
+ std::complex *hpsi;
+ std::complex *spsi;
+ std::complex *ppsi;
+
// expand the reduced basis set with the new basis vectors P|R(psi)>...
// in which psi are the last eigenvectors
// we define |R(psi)> as (H-ES)*|Psi>, E = /
+ ModuleBase::ComplexMatrix vc_ev_vector(notconv, nbase);
for (int m = 0; m < notconv; m++)
{
- ModuleBase::GlobalFunc::ZEROS(respsi, npw);
+ for(int i = 0; i < nbase; i++)
+ {
+ vc_ev_vector(m, i) = vc(i, unconv[m]);
+ }
+ }
+ ppsi = &basis(nbase, 0);
+ int inc = 1;
+ char trans = 'N';
+ char transb = 'N';
+ zgemm_(&trans,
+ &transb,
+ &npw, // m: row of A,C
+ ¬conv, // n: col of B,C
+ &nbase, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ hp.c, // A
+ &hp.nc, // LDA: if(N) max(1,m) if(T) max(1,k)
+ vc_ev_vector.c, // B
+ &vc_ev_vector.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ ppsi, // C
+ &basis.get_nbasis()); // LDC: if(N) max(1, m)
+ /*zgemv_(&trans,
+ &npw,
+ &nbase,
+ &ModuleBase::ONE,
+ hp.c,
+ &hp.nc,
+ vc_ev_vector.data(),
+ &inc,
+ &ModuleBase::ZERO,
+ respsi,
+ &inc);*/
+ for (int m = 0; m < notconv; m++)
+ {
+ for(int i = 0; i < nbase; i++)
+ {
+ vc_ev_vector(m, i) *= -1 * eigenvalue[unconv[m]];
+ }
+ }
+ zgemm_(&trans,
+ &transb,
+ &npw, // m: row of A,C
+ ¬conv, // n: col of B,C
+ &nbase, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ sp.c, // A
+ &sp.nc, // LDA: if(N) max(1,m) if(T) max(1,k)
+ vc_ev_vector.c, // B
+ &vc_ev_vector.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ONE, // belta
+ ppsi, // C
+ &basis.get_nbasis()); // LDC: if(N) max(1, m)
+ /*zgemv_(&trans,
+ &npw,
+ &nbase,
+ &ModuleBase::ONE,
+ sp.c,
+ &sp.nc,
+ vc_ev_vector.data(),
+ &inc,
+ &ModuleBase::ONE,
+ respsi,
+ &inc);*/
+
+ /*ModuleBase::GlobalFunc::ZEROS(respsi, npw);
for (int i = 0; i < nbase; i++)
{
+ hpsi = &(hp(i, 0));
+ spsi = &(sp(i, 0));
+ auto vc_value = vc(i, unconv[m]);
+ auto ev_value = eigenvalue[unconv[m]];
for (int ig = 0; ig < npw; ig++)
{
- respsi[ig] += vc(i, unconv[m]) * (hp(i, ig) - eigenvalue[unconv[m]] * sp(i, ig));
+ respsi[ig] += vc_value * (hpsi[ig] - ev_value * spsi[ig]);
}
- }
+ }*/
+ for (int m = 0; m < notconv; m++)
+ {
+ ppsi = &basis(nbase + m, 0);
for (int ig = 0; ig < npw; ig++)
{
- ppsi[ig] = respsi[ig] / this->precondition[ig];
+ ppsi[ig] /= this->precondition[ig];
}
+ }
- this->SchmitOrth(phm_in, npw, nbase + notconv, nbase + m, basis, ppsi, spsi);
+ //there is a nbase to nbase + notconv band orthogonalise
+ //plan for SchmitOrth
+ ModuleBase::ComplexMatrix lagrange_matrix(notconv, nbase + notconv);
+ std::vector pre_matrix_mm_m(notconv, 0);
+ std::vector pre_matrix_mv_m(notconv, 1);
+ this->planSchmitOrth(notconv, pre_matrix_mm_m.data(), pre_matrix_mv_m.data());
+ for( int m = 0; m < notconv; m++)
+ {
+ phm_in->sPsi(&basis(nbase + m, 0), &sp(nbase + m, 0), (size_t)npw);
+ }
+ //first nbase bands psi* dot notconv bands spsi to prepare lagrange_matrix
+ trans = 'C';
+ transb = 'N';
+ //calculate the square matrix for future lagranges
+ zgemm_(&trans,
+ &transb,
+ &nbase, // m: row of A,C
+ ¬conv, // n: col of B,C
+ &npw, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ &basis(0, 0), // A
+ &basis.get_nbasis(), // LDA: if(N) max(1,m) if(T) max(1,k)
+ &sp(nbase, 0), // B
+ &sp.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ &lagrange_matrix(0, 0), // C
+ &lagrange_matrix.nc); // LDC: if(N) max(1, m)
- phm_in->hPsi(ppsi, hpsi, (size_t)npw);
+ for (int m = 0; m < notconv; m++)
+ {
+ ppsi = &basis(nbase + m, 0);
+ spsi = &sp(nbase + m, 0);
+
+ this->SchmitOrth(
+ npw,
+ nbase + notconv,
+ nbase + m,
+ basis,
+ sp,
+ &lagrange_matrix(m, 0),
+ pre_matrix_mm_m[m],
+ pre_matrix_mv_m[m]
+ );
phm_in->sPsi(ppsi, spsi, (size_t)npw);
- for (int ig = 0; ig < npw; ig++)
- {
- basis(nbase + m, ig) = ppsi[ig];
- hp(nbase + m, ig) = hpsi[ig];
- sp(nbase + m, ig) = spsi[ig];
- }
}
+ hp_info dav_hpsi_in(&basis, psi::Range(1, 0, nbase, nbase + notconv-1));
+ auto hp_psi = std::get<0>(phm_in->ops->hPsi(dav_hpsi_in));
+ ModuleBase::GlobalFunc::COPYARRAY(hp_psi->get_pointer(), &hp(nbase, 0), hp_psi->get_nbasis()*notconv);
ModuleBase::timer::tick("DiagoDavid", "cal_grad");
return;
@@ -244,7 +390,7 @@ void DiagoDavid::cal_grad(hamilt::Hamilt* phm_in,
void DiagoDavid::cal_elem(const int &npw,
int &nbase, // current dimension of the reduced basis
const int ¬conv, // number of newly added basis vectors
- const ModuleBase::ComplexMatrix &basis,
+ const psi::Psi> &basis,
const ModuleBase::ComplexMatrix &hp,
const ModuleBase::ComplexMatrix &sp,
ModuleBase::ComplexMatrix &hc,
@@ -252,6 +398,8 @@ void DiagoDavid::cal_elem(const int &npw,
{
if (test_david == 1)
ModuleBase::TITLE("DiagoDavid", "cal_elem");
+
+ if(notconv == 0) return;
ModuleBase::timer::tick("DiagoDavid", "cal_elem");
// updat the reduced Hamiltonian
@@ -260,19 +408,40 @@ void DiagoDavid::cal_elem(const int &npw,
// ModuleBase::GlobalFunc::ZEROS( hc.c+offset_h, notconv*hc.nr );
// ModuleBase::GlobalFunc::ZEROS( sc.c+offset_s, notconv*sc.nr );
- for (int i = nbase; i < nbase + notconv; i++)
- {
- for (int j = 0; j <= i; j++)
- {
- for (int ig = 0; ig < npw; ig++)
- {
- hc(i, j) += conj(basis(i, ig)) * hp(j, ig);
- sc(i, j) += conj(basis(i, ig)) * sp(j, ig);
- }
- // hc(j,i) = Diago_CG::ddot( npw, basis, j, hp, i );
- // sc(j,i) = Diago_CG::ddot( npw, basis, j, sp, i );
- }
- }
+ char trans1 = 'C';
+ char trans2 = 'N';
+ const int nb_notc = (nbase + notconv);
+ hc = transpose(hc, false);
+ zgemm_(&trans1,
+ &trans2,
+ ¬conv,
+ &nb_notc,
+ &npw,
+ &ModuleBase::ONE,
+ &basis(nbase, 0),
+ &basis.get_nbasis(),
+ hp.c,
+ &hp.nc,
+ &ModuleBase::ONE,
+ hc.c + nbase,
+ &hc.nr);
+ hc = transpose(hc, false);
+
+ sc = transpose(sc, false);
+ zgemm_(&trans1,
+ &trans2,
+ ¬conv,
+ &nb_notc,
+ &npw,
+ &ModuleBase::ONE,
+ &basis(nbase, 0),
+ &basis.get_nbasis(),
+ sp.c,
+ &sp.nc,
+ &ModuleBase::ONE,
+ sc.c + nbase,
+ &sc.nr);
+ sc = transpose(sc, false);
Parallel_Reduce::reduce_complex_double_pool(hc.c + offset_h, notconv * hc.nr);
Parallel_Reduce::reduce_complex_double_pool(sc.c + offset_s, notconv * sc.nr);
@@ -387,7 +556,7 @@ void DiagoDavid::refresh(const int &npw,
int &nbase,
const double *eigenvalue_in,
const psi::Psi> &psi,
- ModuleBase::ComplexMatrix &basis,
+ psi::Psi> &basis,
ModuleBase::ComplexMatrix &hp,
ModuleBase::ComplexMatrix &sp,
ModuleBase::ComplexMatrix &hc,
@@ -400,7 +569,37 @@ void DiagoDavid::refresh(const int &npw,
// update hp,sp
basis.zero_out();
- for (int m = 0; m < nband; m++)
+ char transa = 'N';
+ char transb = 'T';
+ zgemm_(&transa,
+ &transb,
+ &npw, // m: row of A,C
+ &nband, // n: col of B,C
+ &nbase, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ hp.c, // A
+ &hp.nc, // LDA: if(N) max(1,m) if(T) max(1,k)
+ vc.c, // B
+ &vc.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ basis.get_pointer(), // C
+ &basis.get_nbasis()); // LDC: if(N) max(1, m)
+
+ zgemm_(&transa,
+ &transb,
+ &npw, // m: row of A,C
+ &nband, // n: col of B,C
+ &nbase, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ sp.c, // A
+ &sp.nc, // LDA: if(N) max(1,m) if(T) max(1,k)
+ vc.c, // B
+ &vc.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ &basis(nband, 0), // C
+ &basis.get_nbasis()); // LDC: if(N) max(1, m)
+
+ /*for (int m = 0; m < nband; m++)
{
for (int j = 0; j < nbase; j++)
{
@@ -410,23 +609,26 @@ void DiagoDavid::refresh(const int &npw,
basis(m + nband, ig) += vc(j, m) * sp(j, ig);
}
}
- }
+ }*/
- for (int m = 0; m < nband; m++)
+ ModuleBase::GlobalFunc::COPYARRAY(&basis(0, 0), &hp(0, 0), npw * nband);
+ ModuleBase::GlobalFunc::COPYARRAY(&basis(nband, 0), &sp(0, 0), npw * nband);
+ /*for (int m = 0; m < nband; m++)
{
for (int ig = 0; ig < npw; ig++)
{
hp(m, ig) = basis(m, ig);
sp(m, ig) = basis(m + nband, ig);
}
- }
+ }*/
// update basis
basis.zero_out();
for (int m = 0; m < nband; m++)
{
- for (int ig = 0; ig < npw; ig++)
- basis(m, ig) = psi(m, ig);
+ ModuleBase::GlobalFunc::COPYARRAY(&psi(m, 0), &basis(m, 0), npw);
+ /*for (int ig = 0; ig < npw; ig++)
+ basis(m, ig) = psi(m, ig);*/
}
// updata the reduced Hamiltonian
@@ -449,7 +651,7 @@ void DiagoDavid::cal_err(const int &npw,
const int &nbase,
const ModuleBase::ComplexMatrix &vc,
const ModuleBase::ComplexMatrix &hp,
- const ModuleBase::ComplexMatrix &basis,
+ const psi::Psi> &basis,
const double *eigenvalue_in,
std::complex *respsi)
{
@@ -484,13 +686,14 @@ void DiagoDavid::cal_err(const int &npw,
return;
}
-void DiagoDavid::SchmitOrth(hamilt::Hamilt* phm_in,
- const int &npw,
+void DiagoDavid::SchmitOrth(const int &npw,
const int n_band,
const int m,
- const ModuleBase::ComplexMatrix &psi,
- std::complex *psi_m,
- std::complex *spsi)
+ psi::Psi>& psi,
+ const ModuleBase::ComplexMatrix& spsi,
+ std::complex* lagrange_m,
+ const int mm_size,
+ const int mv_size)
{
// if(test_david == 1) ModuleBase::TITLE("DiagoDavid","SchmitOrth");
ModuleBase::timer::tick("DiagoDavid", "SchmitOrth");
@@ -501,44 +704,81 @@ void DiagoDavid::SchmitOrth(hamilt::Hamilt* phm_in,
// psi(m) -> psi(m) - \sum_{i < m} \langle psi(i)|S|psi(m) \rangle psi(i)
// so the orthogonalize is performed about S.
- assert(psi.nr >= n_band);
+ assert(psi.get_nbands() >= n_band);
assert(m >= 0);
assert(m < n_band);
- phm_in->sPsi(psi_m, spsi, (size_t)npw);
+ std::complex* psi_m = &psi(m, 0);
- std::complex *lagrange = new std::complex[m + 1];
- ModuleBase::GlobalFunc::ZEROS(lagrange, m + 1);
+ //std::complex *lagrange = new std::complex[m + 1];
+ //ModuleBase::GlobalFunc::ZEROS(lagrange, m + 1);
- for (int j = 0; j < m; j++)
+ int inc = 1;
+ char trans = 'C';
+ char transb = 'N';
+ //calculate the square matrix for future lagranges
+ if(mm_size != 0)
{
+ zgemm_(&trans,
+ &transb,
+ &mm_size, // m: row of A,C
+ &mm_size, // n: col of B,C
+ &npw, // k: col of A, row of B
+ &ModuleBase::ONE, // alpha
+ &psi(m-mv_size+1-mm_size, 0), // A
+ &psi.get_nbasis(), // LDA: if(N) max(1,m) if(T) max(1,k)
+ &spsi(m, 0), // B
+ &spsi.nc, // LDB: if(N) max(1,k) if(T) max(1,n)
+ &ModuleBase::ZERO, // belta
+ &lagrange_m[m-mv_size+1-mm_size], // C
+ &n_band); // LDC: if(N) max(1, m)
+ }
+ //calculate other lagranges for this band
+ zgemv_(&trans,
+ &npw,
+ &mv_size,
+ &ModuleBase::ONE,
+ &psi(m-mv_size+1, 0),
+ &psi.get_nbasis(),
+ &spsi(m, 0),
+ &inc,
+ &ModuleBase::ZERO,
+ &lagrange_m[m-mv_size+1],
+ &inc);
+ /*for (int j = 0; j < m; j++)
+ {
+ const std::complex* psi_p = &(psi(j, 0));
+ zdotc_(&lagrange[j], &npw, psi_p, &one, spsi, &one);
for (int ig = 0; ig < npw; ig++)
{
lagrange[j] += conj(psi(j, ig)) * spsi[ig];
}
// lagrange[j] = Diago_CG::ddot( npw, psi, j, spsi );
- }
- for (int ig = 0; ig < npw; ig++)
+ }*/
+ //zdotc_(&lagrange[m], &npw, psi_m, &inc, spsi, &inc);
+ /*for (int ig = 0; ig < npw; ig++)
{
lagrange[m] += conj(psi_m[ig]) * spsi[ig];
- }
+ }*/
// lagrange[m] = Diago_CG::ddot( npw, psi_m, spsi );
- Parallel_Reduce::reduce_complex_double_pool(lagrange, m + 1);
+ Parallel_Reduce::reduce_complex_double_pool(lagrange_m, m + 1);
// out.printr1_d("lagrange", lagrange, m+1 );
- double psi_norm = lagrange[m].real();
+ double psi_norm = lagrange_m[m].real();
assert(psi_norm > 0.0);
// std::cout << "m = " << m << std::endl;
for (int j = 0; j < m; j++)
{
- for (int ig = 0; ig < npw; ig++)
+ const std::complex alpha = std::complex(-1, 0) * lagrange_m[j];
+ zaxpy_(&npw, &alpha, &psi(j,0), &inc, psi_m, &inc);
+ /*for (int ig = 0; ig < npw; ig++)
{
psi_m[ig] -= lagrange[j] * psi(j, ig);
- }
- psi_norm -= (conj(lagrange[j]) * lagrange[j]).real();
+ }*/
+ psi_norm -= (conj(lagrange_m[j]) * lagrange_m[j]).real();
}
assert(psi_norm > 0.0);
@@ -560,13 +800,72 @@ void DiagoDavid::SchmitOrth(hamilt::Hamilt* phm_in,
}
}
- phm_in->sPsi(psi_m, spsi, (size_t)npw);
-
- delete[] lagrange;
+ //delete[] lagrange;
ModuleBase::timer::tick("DiagoDavid", "SchmitOrth");
return;
}
+void DiagoDavid::planSchmitOrth(
+ const int nband,
+ int* pre_matrix_mm_m,
+ int* pre_matrix_mv_m
+)
+{
+ if(nband<=0)return;
+ ModuleBase::GlobalFunc::ZEROS(pre_matrix_mm_m, nband);
+ ModuleBase::GlobalFunc::ZEROS(pre_matrix_mv_m, nband);
+ int last_matrix_size = nband;
+ int matrix_size = int(nband / 2);
+ int divide_times = 0;
+ std::vector divide_points(nband);
+ int res_nband = nband - matrix_size;
+ while(matrix_size>1)
+ {
+ int index = nband - matrix_size;
+ if(divide_times == 0)
+ {
+ divide_points[0] = index;
+ pre_matrix_mm_m[index] = matrix_size;
+ if(res_nband == matrix_size) pre_matrix_mv_m[index] = 1;
+ else pre_matrix_mv_m[index] = 2;
+ divide_times = 1;
+ }
+ else
+ {
+ for(int i=divide_times-1; i>=0; i--)
+ {
+ divide_points[i*2] = divide_points[i] - matrix_size;
+ divide_points[i*2+1] = divide_points[i*2] + last_matrix_size;
+ pre_matrix_mm_m[ divide_points[i*2] ] = matrix_size;
+ pre_matrix_mm_m[ divide_points[i*2+1]] = matrix_size;
+ if(res_nband == matrix_size)
+ {
+ pre_matrix_mv_m[divide_points[i*2]] = 1;
+ pre_matrix_mv_m[divide_points[i*2+1]] = 1;
+ }
+ else
+ {
+ pre_matrix_mv_m[divide_points[i*2]] = 2;
+ pre_matrix_mv_m[divide_points[i*2+1]] = 2;
+ }
+ }
+ divide_times *= 2;
+ }
+ last_matrix_size = matrix_size;
+ matrix_size = int(res_nband / 2);
+ res_nband -= matrix_size;
+ }
+ //fill the pre_matrix_mv_m array
+ pre_matrix_mv_m[0] = 1;
+ for(int m = 1; m < nband; m++)
+ {
+ if(pre_matrix_mv_m[m] == 0)
+ {
+ pre_matrix_mv_m[m] = pre_matrix_mv_m[m-1]+1;
+ }
+ }
+}
+
void DiagoDavid::diag(hamilt::Hamilt *phm_in, psi::Psi> &psi, double *eigenvalue_in)
{
/// record the times of trying iterative diagonalization
diff --git a/source/module_hsolver/diago_david.h b/source/module_hsolver/diago_david.h
index 1fe43b2583..8bd97f02a3 100644
--- a/source/module_hsolver/diago_david.h
+++ b/source/module_hsolver/diago_david.h
@@ -37,21 +37,17 @@ class DiagoDavid : public DiagH
const int& npw,
const int& nbase,
const int& notconv,
- ModuleBase::ComplexMatrix& basis,
+ psi::Psi>& basis,
ModuleBase::ComplexMatrix& hp,
ModuleBase::ComplexMatrix& sp,
const ModuleBase::ComplexMatrix& vc,
const int* unconv,
- const double* en,
- std::complex* hpsi,
- std::complex* spsi,
- std::complex* ppsi,
- std::complex* respsi);
+ const double* en);
void cal_elem(const int& npw,
int& nbase,
const int& notconv,
- const ModuleBase::ComplexMatrix& basis,
+ const psi::Psi>& basis,
const ModuleBase::ComplexMatrix& hp,
const ModuleBase::ComplexMatrix& sp,
ModuleBase::ComplexMatrix& hc,
@@ -62,7 +58,7 @@ class DiagoDavid : public DiagH
int& nbase,
const double* en,
const psi::Psi>& psi,
- ModuleBase::ComplexMatrix& basis,
+ psi::Psi>& basis,
ModuleBase::ComplexMatrix& hp,
ModuleBase::ComplexMatrix& sp,
ModuleBase::ComplexMatrix& hc,
@@ -74,17 +70,22 @@ class DiagoDavid : public DiagH
const int& nbase,
const ModuleBase::ComplexMatrix& vc,
const ModuleBase::ComplexMatrix& hp,
- const ModuleBase::ComplexMatrix& basis,
+ const psi::Psi>& basis,
const double* en,
std::complex* respsi);
- void SchmitOrth(hamilt::Hamilt* phm_in,
- const int& npw,
+ void SchmitOrth(const int& npw,
const int n_band,
const int m,
- const ModuleBase::ComplexMatrix& psi,
- std::complex* psi_m,
- std::complex* spsi);
+ psi::Psi>& psi,
+ const ModuleBase::ComplexMatrix& spsi,
+ std::complex* lagrange_m,
+ const int mm_size,
+ const int mv_size);
+ void planSchmitOrth(
+ const int nband,
+ int* pre_matrix_mm_m,
+ int* pre_matrix_mv_m);
void diag_zhegvx(const int& n,
const int& m,
diff --git a/source/module_hsolver/diago_iter_assist.cpp b/source/module_hsolver/diago_iter_assist.cpp
index f818b20394..696a7b3a84 100644
--- a/source/module_hsolver/diago_iter_assist.cpp
+++ b/source/module_hsolver/diago_iter_assist.cpp
@@ -46,11 +46,13 @@ void DiagoIterAssist::diagH_subspace(hamilt::Hamilt* pHamilt,
const int dmax = psi.get_nbasis();
// qianrui improve this part 2021-3-14
- std::complex *aux = new std::complex[dmax * nstart];
- const std::complex *paux = aux;
+ //std::complex *aux = new std::complex[dmax * nstart];
+ //const std::complex *paux = aux;
const std::complex *ppsi = psi.get_pointer();
- pHamilt->hPsi(ppsi, aux, size_t(dmax * nstart));
+ psi::Range all_bands_range(1, psi.get_current_k(), 0, psi.get_nbands()-1);
+ hamilt::Operator::hpsi_info hpsi_in(&psi, all_bands_range);
+ const std::complex *aux = std::get<0>(pHamilt->ops->hPsi(hpsi_in))->get_pointer();
char trans1 = 'C';
char trans2 = 'N';
@@ -62,7 +64,7 @@ void DiagoIterAssist::diagH_subspace(hamilt::Hamilt* pHamilt,
&ModuleBase::ONE,
ppsi,
&dmax,
- paux,
+ aux,
&dmax,
&ModuleBase::ZERO,
hc.c,
@@ -84,8 +86,6 @@ void DiagoIterAssist::diagH_subspace(hamilt::Hamilt* pHamilt,
&nstart);
sc = transpose(sc, false);
- delete[] aux;
-
if (GlobalV::NPROC_IN_POOL > 1)
{
Parallel_Reduce::reduce_complex_double_pool(hc.c, nstart * nstart);
@@ -181,11 +181,15 @@ void DiagoIterAssist::diagH_subspace_init(hamilt::Hamilt* pHamilt,
const int dmax = evc.get_nbasis();
// qianrui improve this part 2021-3-14
- std::complex *aux = new std::complex[dmax * nstart];
- const std::complex *paux = aux;
- const std::complex *ppsi = psi.c;
+ //std::complex *aux = new std::complex[dmax * nstart];
+ //const std::complex *paux = aux;
+ psi::Psi> psi_temp(1, nstart, psi.nc, &evc.get_ngk(0));
+ ModuleBase::GlobalFunc::COPYARRAY(psi.c, psi_temp.get_pointer(), psi_temp.size());
+ const std::complex