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qp2/src/mo_two_e_ints/integrals_3_index.irp.f

72 lines
1.9 KiB
Fortran

BEGIN_PROVIDER [double precision, big_array_coulomb_integrals, (mo_num,mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, big_array_exchange_integrals,(mo_num,mo_num, mo_num)]
implicit none
BEGIN_DOC
! big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
!
! big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
END_DOC
integer :: i,j,k,l,a
double precision :: get_two_e_integral
double precision :: integral
if (do_ao_cholesky) then
double precision, allocatable :: buffer_jj(:,:), buffer(:,:,:)
allocate(buffer_jj(cholesky_mo_num,mo_num), buffer(mo_num,mo_num,mo_num))
do j=1,mo_num
buffer_jj(:,j) = cholesky_mo_transp(:,j,j)
enddo
call dgemm('T','N', mo_num*mo_num,mo_num,cholesky_mo_num, 1.d0, &
cholesky_mo_transp, cholesky_mo_num, &
buffer_jj, cholesky_mo_num, 0.d0, &
buffer, mo_num*mo_num)
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
big_array_coulomb_integrals(j,i,k) = buffer(i,k,j)
enddo
enddo
enddo
deallocate(buffer_jj)
allocate(buffer_jj(mo_num,mo_num))
do j = 1, mo_num
call dgemm('T','N',mo_num,mo_num,cholesky_mo_num, 1.d0, &
cholesky_mo_transp(1,1,j), cholesky_mo_num, &
cholesky_mo_transp(1,1,j), cholesky_mo_num, 0.d0, &
buffer_jj, mo_num)
do k=1,mo_num
do i=1,mo_num
big_array_exchange_integrals(j,i,k) = buffer_jj(i,k)
enddo
enddo
enddo
deallocate(buffer_jj)
else
do k = 1, mo_num
do i = 1, mo_num
do j = 1, mo_num
l = j
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
big_array_coulomb_integrals(j,i,k) = integral
l = j
integral = get_two_e_integral(i,j,l,k,mo_integrals_map)
big_array_exchange_integrals(j,i,k) = integral
enddo
enddo
enddo
endif
END_PROVIDER