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