v2.3.5
Release Note
Feature
- Feature: added optional value "-1" for variable "symmetry" for no time-reversal symmetry by @dyzheng in deepmodeling#1194
- perf: allow soc in the accelerated vnl which also fixes a bug in the old vnl by @wenfei-li in deepmodeling#1214
- Feature: use new interface part in GENELPA for ABACUS's genelpa feature by @pplab and @caic99 in deepmodeling#1213
Test
- Test(performance): correct the reference result by @pxlxingliang in deepmodeling#1192
- Test: update test script by @caic99 in deepmodeling#1201
Bug fix
- Fix: Add calculation for compensating charge energy and force. by @ddhhss in deepmodeling#1193
- Fix: delete hpsi before new one in operator.h by @pxlxingliang in deepmodeling#1196
- Fix: Out-of-bounds memory access in v_compensating. by @ddhhss in deepmodeling#1200
- Fix: serial version by @lyb9812 in deepmodeling#1202
- Fix:Bug in parallel computing of compensating force. by @ddhhss in deepmodeling#1204
- Fix: SOC calculation in PW code would caused nan by @dyzheng in deepmodeling#1212
Documentation
- Docs: fix pp dead link by @caic99 in deepmodeling#1205
- Docs: remove garbled characters. by @caic99 in deepmodeling#1206
- Docs: note to use the develop branch of phonopy by @hongriTianqi in deepmodeling#1208
- Docs: add hands-on examples and input keywords for implicit solvation model by @sunml99 in deepmodeling#1215
Full Changelog: v2.3.4...v2.3.5