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Cholesky flag in CCSD
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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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139
src/utils_cc/mo_integrals_cc.irp.f
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@ -47,33 +47,61 @@ subroutine gen_v_space(n1,n2,n3,n4,list1,list2,list3,list4,v)
integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k integer :: i1,i2,i3,i4,idx1,idx2,idx3,idx4,k
double precision, allocatable :: buffer(:,:,:) if (do_ao_cholesky) then
!$OMP PARALLEL & double precision, allocatable :: buffer(:,:,:)
!$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) & !$OMP PARALLEL &
!$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)& !$OMP SHARED(n1,n2,n3,n4,list1,list2,list3,list4,v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP DEFAULT(NONE) !$OMP PRIVATE(i1,i2,i3,i4,idx1,idx2,idx3,idx4,k,buffer)&
allocate(buffer(mo_num,mo_num,mo_num)) !$OMP DEFAULT(NONE)
!$OMP DO allocate(buffer(mo_num,mo_num,mo_num))
do i4 = 1, n4 !$OMP DO
idx4 = list4(i4) do i4 = 1, n4
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, & idx4 = list4(i4)
cholesky_mo_transp, cholesky_ao_num, & call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num) cholesky_mo_transp, cholesky_ao_num, &
do i2 = 1, n2 cholesky_mo_transp(1,1,idx4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
idx2 = list2(i2) do i2 = 1, n2
do i3 = 1, n3 idx2 = list2(i2)
idx3 = list3(i3) do i3 = 1, n3
do i1 = 1, n1 idx3 = list3(i3)
idx1 = list1(i1) do i1 = 1, n1
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2) idx1 = list1(i1)
v(i1,i2,i3,i4) = buffer(idx1,idx3,idx2)
enddo
enddo enddo
enddo enddo
enddo enddo
enddo !$OMP END DO
!$OMP END DO deallocate(buffer)
deallocate(buffer) !$OMP END PARALLEL
!$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
!$OMP END PARALLEL
endif
end end
@ -81,29 +109,54 @@ end
BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)] BEGIN_PROVIDER [double precision, cc_space_v, (mo_num,mo_num,mo_num,mo_num)]
implicit none implicit none
integer :: i1,i2,i3,i4,k if (do_ao_cholesky) then
double precision, allocatable :: buffer(:,:,:) integer :: i1,i2,i3,i4
!$OMP PARALLEL & double precision, allocatable :: buffer(:,:,:)
!$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) & !$OMP PARALLEL &
!$OMP PRIVATE(i1,i2,i3,i4,k,buffer)& !$OMP SHARED(cc_space_v,mo_num,cholesky_mo_transp,cholesky_ao_num) &
!$OMP DEFAULT(NONE) !$OMP PRIVATE(i1,i2,i3,i4,k,buffer)&
allocate(buffer(mo_num,mo_num,mo_num)) !$OMP DEFAULT(NONE)
!$OMP DO allocate(buffer(mo_num,mo_num,mo_num))
do i4 = 1, mo_num !$OMP DO
call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, & do i4 = 1, mo_num
cholesky_mo_transp, cholesky_ao_num, & call dgemm('T','N', mo_num*mo_num, mo_num, cholesky_ao_num, 1.d0, &
cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num) cholesky_mo_transp, cholesky_ao_num, &
do i2 = 1, mo_num cholesky_mo_transp(1,1,i4), cholesky_ao_num, 0.d0, buffer, mo_num*mo_num)
do i3 = 1, mo_num do i2 = 1, mo_num
do i1 = 1, mo_num do i3 = 1, mo_num
cc_space_v(i1,i2,i3,i4) = buffer(i1,i3,i2) do i1 = 1, mo_num
cc_space_v(i1,i2,i3,i4) = buffer(i1,i3,i2)
enddo
enddo enddo
enddo enddo
enddo enddo
enddo !$OMP END DO
!$OMP END DO deallocate(buffer)
deallocate(buffer) !$OMP END PARALLEL
!$OMP END PARALLEL else
integer :: i,j,k,l
double precision :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$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 END_PROVIDER