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

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Anthony Scemama 2025-02-11 10:55:28 +01:00
commit ecfcd1c0dd
2 changed files with 44 additions and 3 deletions
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6
src/dft_utils_in_r/ao_in_r.irp.f
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@ -185,9 +185,9 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra, (ao_num,n_points_extra_final_grid)] BEGIN_PROVIDER[double precision, aos_in_r_array_extra, (ao_num,n_points_extra_final_grid)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point ! aos_in_r_array_extra(i,j) = value of the ith ao on the jth grid point of the EXTRA grid
END_DOC END_DOC
integer :: i,j integer :: i,j
double precision :: aos_array(ao_num), r(3) double precision :: aos_array(ao_num), r(3)
@ -214,7 +214,7 @@ END_PROVIDER
BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)] BEGIN_PROVIDER[double precision, aos_in_r_array_extra_transp, (n_points_extra_final_grid,ao_num)]
BEGIN_DOC BEGIN_DOC
! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point ! aos_in_r_array_extra_transp(i,j) = value of the jth ao on the ith grid point of the EXTRA grid
END_DOC END_DOC
implicit none implicit none

41
src/dft_utils_in_r/mo_in_r.irp.f
View File

@ -181,3 +181,44 @@
END_PROVIDER END_PROVIDER
!!!!!EXTRA GRID
BEGIN_PROVIDER[double precision, mos_in_r_array_extra_omp, (mo_num,n_points_extra_final_grid)]
implicit none
BEGIN_DOC
! mos_in_r_array_extra(i,j) = value of the ith mo on the jth grid point on the EXTRA GRID
END_DOC
integer :: i,j
double precision :: mos_array_extra(mo_num), r(3)
print*,'coucou'
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,mos_array_extra,j) &
!$OMP SHARED(mos_in_r_array_extra_omp,n_points_extra_final_grid,mo_num,final_grid_points_extra)
do i = 1, n_points_extra_final_grid
r(1) = final_grid_points_extra(1,i)
r(2) = final_grid_points_extra(2,i)
r(3) = final_grid_points_extra(3,i)
call give_all_mos_at_r(r,mos_array_extra)
do j = 1, mo_num
mos_in_r_array_extra_omp(j,i) = mos_array_extra(j)
enddo
enddo
!$OMP END PARALLEL DO
print*,'coucou fin'
END_PROVIDER
BEGIN_PROVIDER[double precision, mos_in_r_array_extra_transp,(n_points_extra_final_grid,mo_num)]
implicit none
BEGIN_DOC
! mos_in_r_array_extra_transp(i,j) = value of the jth mo on the ith grid point
END_DOC
integer :: i,j
do i = 1, n_points_extra_final_grid
do j = 1, mo_num
mos_in_r_array_extra_transp(i,j) = mos_in_r_array_extra_omp(j,i)
enddo
enddo
END_PROVIDER