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QuantumPackage/plugins/local/non_h_ints_mu/deb_mos.irp.f

102 lines
2.7 KiB
Fortran

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