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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00
qp2/src/dft_utils_in_r/ints_grad.irp.f
2021-10-25 10:35:22 +02:00

40 lines
878 B
Fortran

BEGIN_PROVIDER [ double precision, mo_grad_ints, (mo_num, mo_num,3)]
implicit none
BEGIN_DOC
! mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
END_DOC
integer :: i,j,ipoint,m
double precision :: weight
mo_grad_ints = 0.d0
do m = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
do j = 1, mo_num
do i = 1, mo_num
mo_grad_ints(i,j,m) += mos_grad_in_r_array(j,ipoint,m) * mos_in_r_array(i,ipoint) * weight
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_grad_ints_transp, (3,mo_num, mo_num)]
implicit none
BEGIN_DOC
! mo_grad_ints(i,j,m) = <phi_i^MO | d/dx | phi_j^MO>
END_DOC
integer :: i,j,ipoint,m
double precision :: weight
do m = 1, 3
do j = 1, mo_num
do i = 1, mo_num
mo_grad_ints_transp(m,i,j) = mo_grad_ints(i,j,m)
enddo
enddo
enddo
END_PROVIDER