LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-08-31 21:23:40 +02:00
Code Releases Activity

Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable

Browse Source
This commit is contained in:
Abdallah Ammar 2024-08-08 11:40:02 +02:00
commit 09cf7da815
3 changed files with 9 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/local/tc_bi_ortho/tc_utils.irp.f
View File

@ -13,6 +13,8 @@ subroutine write_tc_energy()
! GS
! ---
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,1), psi_det(1,1,1), N_int, hmono, htwoe, hthree, htot)
allocate(E_TC_tmp(N_det), E_1e_tmp(N_det), E_2e_tmp(N_det), E_3e_tmp(N_det))
!$OMP PARALLEL &

4
plugins/local/tc_int/compute_tc_int.irp.f
View File

@ -236,9 +236,13 @@ subroutine provide_int2_grad1_u12_ao()
! ---
double precision :: tmp_omp
call wall_time(time1)
PROVIDE ao_integrals_map
tmp_omp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)

3
plugins/local/tc_int/write_tc_int_cuda.irp.f
View File

@ -136,11 +136,14 @@ subroutine do_work_on_gpu()
integer :: i, j, l
double precision :: t1, t2
double precision :: tmp
double precision, external :: get_ao_two_e_integral
call wall_time(t1)
PROVIDE ao_integrals_map
tmp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) &
!$OMP PRIVATE(i, j, k, l)