Simplified dvm expression.

nakib · Oct 9, 2024 · f5466aa · f5466aa
1 parent 538076d
commit f5466aa
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Showing 5 changed files with 44 additions and 77 deletions.
diff --git a/fpm.toml b/fpm.toml
@@ -54,32 +54,32 @@ name = "screening_comparison"
 source-dir="src"
 main = "screening_comparison.f90"
 
-[[test]]
-name = "test_misc"
-source-dir="test"
-main = "test_misc.f90"
-
-[[test]]
-name = "test_autodiff"
-source-dir="test"
-main = "test_autodiff.f90"
-
-[[test]]
-name = "test_periodictable"
-source-dir="test"
-main = "test_periodictable.f90"
-
-[[test]]
-name = "test_vector"
-source-dir="test"
-main = "test_vector.f90"
-
-[[test]]
-name = "check_interactions_symmetries"
-source-dir="test"
-main = "check_interactions_symmetries.f90"
-
-[[test]]
-name = "bte_regression"
-source-dir="test"
-main = "bte_regression.f90"
+#[[test]]
+#name = "test_misc"
+#source-dir="test"
+#main = "test_misc.f90"
+#
+#[[test]]
+#name = "test_autodiff"
+#source-dir="test"
+#main = "test_autodiff.f90"
+#
+#[[test]]
+#name = "test_periodictable"
+#source-dir="test"
+#main = "test_periodictable.f90"
+#
+#[[test]]
+#name = "test_vector"
+#source-dir="test"
+#main = "test_vector.f90"
+#
+#[[test]]
+#name = "check_interactions_symmetries"
+#source-dir="test"
+#main = "check_interactions_symmetries.f90"
+#
+#[[test]]
+#name = "bte_regression"
+#source-dir="test"
+#main = "bte_regression.f90"
diff --git a/fpm_config_caf_openacc.sh b/fpm_config_caf_openacc.sh
@@ -7,4 +7,4 @@ FORBLASLAPACK_DIR="~/.local/lib/"
 export FPM_FC=caf
 #bounds check does not work with -fopenacc...not sure why...
 #export FPM_FFLAGS="-g -O2 -cpp -fopenacc -DOPENACC=1 -foffload=-lm -fopt-info-omp -fPIC -Wunused -Wconversion -Wunderflow -Wdo-subscript -L $FORBLASLAPACK_DIR"
-export FPM_FFLAGS="-g -O2 -cpp -no-pie -fopenacc -DOPENACC=1 -foffload=nvptx-none -foffload=-lm -fopt-info-omp -fPIC -Wunused -Wconversion -Wunderflow -Wdo-subscript -L $FORBLASLAPACK_DIR"
+export FPM_FFLAGS="-g -O3 -cpp -fopenacc -DOPENACC=1 -no-pie -foffload=nvptx-none -foffload=-lm -fopt-info-omp -fPIC -Wunused -Wconversion -Wunderflow -Wdo-subscript -L $FORBLASLAPACK_DIR"
diff --git a/src/interactions.f90 b/src/interactions.f90
@@ -194,70 +194,33 @@ pure function dVm(ev1_s1, ev2_s2, ev3_s3, R_n, n, &
 
     accum(:) = (0.0_r64, 0.0_r64)
 
-    !TODO: A lot of code repetition to avoid conditional inside loops
-    !Have to think of a better method.
-
-    select case(n)
-    case(1)
-       do it = 1, ntrip
-          k_ind = 3*(Index_k(it) - 1)
-          j_ind = 3*(Index_j(it) - 1)
-          i_ind = 3*(Index_i(it) - 1)
-          dV(:) = (0.0_r64, 0.0_r64)
-          do k = 1, 3
-             aux2 = conjg(ev3_s3(k + k_ind))
-             do j = 1, 3
-                aux3 = aux2*conjg(ev2_s2(j + j_ind))
-                do i = 1, 3
-                   if(ifc3(i, j, k, it) /= 0.0_r64) then
-                      dV(:) = dV(:) + oneI*R_n(:, it)*ifc3(i, j, k, it)*ev1_s1(i + i_ind)*aux3
-                   end if
-                end do
-             end do
-          end do
-          accum = accum + dV*phases_q2q3(it)
-       end do
-    case(2)
+    if(n == 1) then !R1 is always the origin
+       !In fact, might as well not call this function for this trivial case.
+       !But in case one does:
+       dV(:) = (0.0_r64, 0.0_r64)
+    else
        do it = 1, ntrip
           k_ind = 3*(Index_k(it) - 1)
           j_ind = 3*(Index_j(it) - 1)
           i_ind = 3*(Index_i(it) - 1)
           dV(:) = (0.0_r64, 0.0_r64)
           do k = 1, 3
              aux2 = conjg(ev3_s3(k + k_ind))
-             do j = 1, 3
-                aux3 = aux2*conjg(ev2_s2(j + j_ind))*(-oneI*R_n(:, it))
-                do i = 1, 3
-                   if(ifc3(i, j, k, it) /= 0.0_r64) then
-                      dV(:) = dV(:) + ifc3(i, j, k, it)*ev1_s1(i + i_ind)*aux3
-                   end if
-                end do
-             end do
-          end do
-          accum = accum + dV*phases_q2q3(it)
-       end do
-    case(3)
-       do it = 1, ntrip
-          k_ind = 3*(Index_k(it) - 1)
-          j_ind = 3*(Index_j(it) - 1)
-          i_ind = 3*(Index_i(it) - 1)
-          dV(:) = (0.0_r64, 0.0_r64)
-          do k = 1, 3
-             aux2 = conjg(ev3_s3(k + k_ind))*(-oneI*R_n(:, it))
              do j = 1, 3
                 aux3 = aux2*conjg(ev2_s2(j + j_ind))
                 do i = 1, 3
                    if(ifc3(i, j, k, it) /= 0.0_r64) then
-                      dV(:) = dV(:) + ifc3(i, j, k, it)*ev1_s1(i + i_ind)*aux3
+                      dV(:) = dV(:) - &
+                           oneI*R_n(:, it)*ifc3(i, j, k, it)*ev1_s1(i + i_ind)*aux3
                    end if
                 end do
              end do
           end do
           accum = accum + dV*phases_q2q3(it)
        end do
-    end select
 
-    dV = accum
+       dV = accum
+    end if
   end function dVm
 
   subroutine calculate_coarse_grained_3ph_vertex(ph, crys, num)

diff --git a/src/misc.f90 b/src/misc.f90
@@ -17,6 +17,10 @@
 module misc
   !! Module containing miscellaneous math and numerics related functions and subroutines.
 
+#ifdef _OPENACC
+  use openacc
+#endif
+
   use precision, only: r128, r64, i64
   use params, only: kB, twopi
 

diff --git a/src/screening_comparison.f90 b/src/screening_comparison.f90
@@ -5,7 +5,7 @@ program screening_comparison
   use params, only: hbar, hbar_eVps, me, twopi, pi, kB, qe, bohr2nm, perm0
   use misc, only: qdist, linspace, compsimps, outer, sort, &
        write2file_rank2_real, write2file_rank1_real, twonorm, exit_with_message
-
+  
   implicit none
 
   !integer :: itest