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https://github.com/QuantumPackage/qp2.git
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102 lines
2.7 KiB
Fortran
102 lines
2.7 KiB
Fortran
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! ---
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program deb_mos
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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endif
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call print_mos()
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end
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! ---
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subroutine print_mos()
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implicit none
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integer :: i, ipoint
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double precision :: r(3)
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double precision :: mo_val, mo_der(3), mo_lap
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PROVIDE final_grid_points mos_in_r_array mos_grad_in_r_array mos_lapl_in_r_array
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! do ipoint = 1, n_points_final_grid
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! r(:) = final_grid_points(:,ipoint)
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! print*, r
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! enddo
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double precision :: accu_vgl(5)
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double precision :: accu_vgl_nrm(5)
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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write(1111, '(5(f15.7, 3X))') r
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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write(1111, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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write(2222, '(5(f15.7, 3X))') r
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do i = 1, mo_num
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mo_val = mos_in_r_array_qmckl (i,ipoint)
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mo_der(:) = mos_grad_in_r_array_qmckl(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array_qmckl(i,ipoint)
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write(2222, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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enddo
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enddo
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accu_vgl = 0.d0
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accu_vgl_nrm = 0.d0
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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accu_vgl_nrm(1) += dabs(mo_val)
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accu_vgl_nrm(2) += dabs(mo_der(1))
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accu_vgl_nrm(3) += dabs(mo_der(2))
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accu_vgl_nrm(4) += dabs(mo_der(3))
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accu_vgl_nrm(5) += dabs(mo_lap)
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mo_val -= mos_in_r_array_qmckl (i,ipoint)
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mo_der(:) -= mos_grad_in_r_array_qmckl(i,ipoint,:)
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mo_lap -= mos_lapl_in_r_array_qmckl(i,ipoint)
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accu_vgl(1) += dabs(mo_val)
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accu_vgl(2) += dabs(mo_der(1))
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accu_vgl(3) += dabs(mo_der(2))
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accu_vgl(4) += dabs(mo_der(3))
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accu_vgl(5) += dabs(mo_lap)
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enddo
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enddo
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accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
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print *, accu_vgl
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return
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end
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! ---
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