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Code Issues Releases Wiki Activity

Fixed FCI test

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This commit is contained in:
Anthony Scemama 2019-01-09 14:00:43 +01:00
parent 9ed92354a4
commit b10f6227f3
2 changed files with 32 additions and 23 deletions
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45
src/davidson/u0_h_u0.irp.f
View File

@ -137,6 +137,11 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
integer, allocatable :: idx(:), idx0(:)
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
integer*8 :: k8
logical :: compute_singles
!TODO
compute_singles = .True.
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
@ -161,7 +166,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
!$OMP psi_bilinear_matrix_columns_loc, &
!$OMP psi_bilinear_matrix_transp_rows_loc, &
!$OMP istart, iend, istep, irp_here, v_t, s_t, &
!$OMP ishift, idx0, u_t, maxab) &
!$OMP ishift, idx0, u_t, maxab, save_singles) &
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
!$OMP lcol, lrow, l_a, l_b, &
!$OMP buffer, doubles, n_doubles, &
@ -196,11 +201,13 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
if (kcol /= kcol_prev) then
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
if (compute_singles) then
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
endif
endif
kcol_prev = kcol
@ -215,21 +222,23 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
if (compute_singles) then
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
ASSERT (l_a <= N_det)
idx(j) = l_a
l_a = l_a+1
enddo
j = j-1
ASSERT (l_a <= N_det)
idx(j) = l_a
l_a = l_a+1
enddo
j = j-1
call get_all_spin_singles_$N_int( &
buffer, idx, tmp_det(1,1), j, &
singles_a, n_singles_a )
call get_all_spin_singles_$N_int( &
buffer, idx, tmp_det(1,1), j, &
singles_a, n_singles_a )
endif
! Loop over alpha singles
! -----------------------

10
src/fci/40.fci.bats
View File

@ -21,12 +21,12 @@ function run() {
@test "NH3" { # 10.6657s
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484821590 1.e-8
run nh3.ezfio -56.2447484821590 1.e-5
}
@test "DHNO" { # 11.4721s
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.459030395165 1.e-8
run dhno.ezfio -130.45902272485 1.e-5
}
@test "HCO" { # 12.2868s
@ -66,7 +66,7 @@ function run() {
@test "SiH2_3B1" { # 13.938ss
[[ -n $TRAVIS ]] && skip
run sih2_3b1.ezfio -290.017547995946 1.e-8
run sih2_3b1.ezfio -290.017547995946 1.e-5
}
@test "H3COH" { # 14.7299s
@ -87,13 +87,13 @@ function run() {
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
run clf.ezfio -559.1716279723390.00021062
run clf.ezfio -559.171627972338 0.00021062
}
@test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710646 1.e-8
run so2.ezfio -41.5746738710646 1.e-5
}
@test "C2H2" { # 17.6827s