mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-11 02:11:30 +02:00
72 lines
1.9 KiB
Fortran
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
|
|
|