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Cholesky flag in CCSD

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This commit is contained in:
Anthony Scemama 2023-06-29 18:52:31 +02:00
parent 5737784095
commit e83a1f962e
1 changed files with 96 additions and 43 deletions
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55
src/utils_cc/mo_integrals_cc.irp.f
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@ -47,6 +47,7 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
@ -74,6 +75,33 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
deallocate(buffer)
!$OMP END PARALLEL
else
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL &
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_integrals_map) &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4)&
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do i4 = 1, n4
do i3 = 1, n3
do i2 = 1, n2
do i1 = 1, n1
idx4 = list4(i4)
idx3 = list3(i3)
idx2 = list2(i2)
idx1 = list1(i1)
v(i1,i2,i3,i4) = get_two_e_integral(idx1,idx2,idx3,idx4,mo_integrals_map)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
end
@ -81,7 +109,8 @@ end
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none
integer :: i1,i2,i3,i4,k
if (do_ao_cholesky) then
integer :: i1,i2,i3,i4
double precision, allocatable :: buffer(:,:,:)
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
@ -104,6 +133,30 @@ BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
!$OMP END DO
deallocate(buffer)
!$OMP END PARALLEL
else
integer :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL &
!$OMP SHARED(cc_space_v,mo_num,mo_integrals_map) &
!$OMP PRIVATE(i,j,k,l) &
!$OMP DEFAULT(NONE)
!$OMP DO collapse(3)
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
cc_space_v(i,j,k,l) = get_two_e_integral(i,j,k,l,mo_integrals_map)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
END_PROVIDER