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