59 lines
2.0 KiB
Fortran
59 lines
2.0 KiB
Fortran
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subroutine give_all_mos_at_r(r,mos_array)
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implicit none
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BEGIN_DOC
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! mos_array(i) = ith MO function evaluated at "r"
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END_DOC
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: mos_array(mo_num)
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double precision :: aos_array(ao_num)
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call give_all_aos_at_r(r,aos_array)
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call dgemv('N',mo_num,ao_num,1.d0,mo_coef_transp,mo_num,aos_array,1,0.d0,mos_array,1)
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end
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subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
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implicit none
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: mos_array(mo_num)
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double precision, intent(out) :: mos_grad_array(3,mo_num)
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integer :: i,j,k
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double precision :: aos_array(ao_num),aos_grad_array(3,ao_num)
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call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
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mos_array=0d0
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mos_grad_array=0d0
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do j = 1, mo_num
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do k=1, ao_num
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mos_array(j) += mo_coef(k,j)*aos_array(k)
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mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
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mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
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mos_grad_array(3,j) += mo_coef(k,j)*aos_grad_array(3,k)
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enddo
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enddo
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end
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subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
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implicit none
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: mos_array(mo_num)
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double precision, intent(out) :: mos_grad_array(3,mo_num),mos_lapl_array(3,mo_num)
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integer :: i,j,k
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double precision :: aos_array(ao_num),aos_grad_array(3,ao_num),aos_lapl_array(3,ao_num)
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call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
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mos_array = 0.d0
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mos_grad_array = 0.d0
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mos_lapl_array = 0.d0
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do j = 1, mo_num
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do k=1, ao_num
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mos_array(j) += mo_coef(k,j) * aos_array(k)
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mos_grad_array(1,j) += mo_coef(k,j) * aos_grad_array(1,k)
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mos_grad_array(2,j) += mo_coef(k,j) * aos_grad_array(2,k)
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mos_grad_array(3,j) += mo_coef(k,j) * aos_grad_array(3,k)
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mos_lapl_array(1,j) += mo_coef(k,j) * aos_lapl_array(1,k)
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mos_lapl_array(2,j) += mo_coef(k,j) * aos_lapl_array(2,k)
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mos_lapl_array(3,j) += mo_coef(k,j) * aos_lapl_array(3,k)
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enddo
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enddo
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end
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