mirror of
https://github.com/LCPQ/quantum_package
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105 lines
3.3 KiB
Fortran
105 lines
3.3 KiB
Fortran
BEGIN_PROVIDER [integer, n_points_angular_grid]
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implicit none
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n_points_angular_grid = 18
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_points_radial_grid]
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implicit none
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n_points_radial_grid = 10
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END_PROVIDER
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BEGIN_PROVIDER [double precision, angular_quadrature_points, (n_points_angular_grid,3) ]
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&BEGIN_PROVIDER [double precision, weights_angular_points, (n_points_angular_grid)]
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implicit none
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BEGIN_DOC
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! weights and grid points for the integration on the angular variables on
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! the unit sphere centered on (0,0,0)
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END_DOC
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call cal_quad(n_points_aangular_grid, angular_quadrature_points,weights_angular_points)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_angular_grid,n_points_radial_grid,nucl_num)]
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BEGIN_DOC
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! points for integration over space
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END_DOC
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implicit none
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integer :: i,j,k
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double precision :: dr,x_ref,y_ref,z_ref
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dr = 1.d0/dble(n_points_radial_grid-1)
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do i = 1, nucl_num
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x_ref = nucl_coord(i,1)
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y_ref = nucl_coord(i,2)
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z_ref = nucl_coord(i,3)
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do j = 1, n_points_radial_grid
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do k = 1, n_points_angular_grid
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grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * dr
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grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * dr
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grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * dr
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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, weight_functions_at_grid_points, (nucl_num,n_points_angular_grid,n_points_radial_grid) ]
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BEGIN_DOC
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! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988)
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! the "n" discrete variable represents the nucleis (j=1,nucl_num)
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END_DOC
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implicit none
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integer :: i,j,k,l,m
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double precision :: r(3)
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double precision :: accu,cell_function_becke
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double precision :: tmp_array(nucl_num)
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do j = 1, nucl_num
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do k = 1, n_points_radial_grid
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do l = 1, n_points_angular_grid
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r(1) = grid_points_per_atom(1,j,k,l)
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r(2) = grid_points_per_atom(2,j,k,l)
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r(3) = grid_points_per_atom(3,j,k,l)
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accu = 0.d0
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do i = 1, nucl_num
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tmp_array(i) = cell_function_becke(r,i)
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accu += tmp_array(i)
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enddo
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accu = 1.d0/accu
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do i = 1, nucl_num
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weight_functions_at_grid_points(i,j,k,l) = tmp_array(i)*accu
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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, one_body_dm_mo_alpha_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ]
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&BEGIN_PROVIDER [double precision, one_body_dm_mo_beta_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ]
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implicit none
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integer :: i,j,k,l,m
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double precision :: contrib
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double precision :: r(3)
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double precision :: aos_array(ao_num)
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do j = 1, nucl_num
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do k = 1, n_points_radial_grid
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do l = 1, n_points_angular_grid
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r(1) = grid_points_per_atom(1,j,k,l)
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r(2) = grid_points_per_atom(2,j,k,l)
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r(3) = grid_points_per_atom(3,j,k,l)
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call give_all_aos_at_r(r,aos_array)
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one_body_dm_mo_alpha_at_grid_points(j,k,l) = 0.d0
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do i = 1, ao_num
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do m = 1, ao_num
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contrib = aos_array(i) * aos_array(m)
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one_body_dm_mo_alpha_at_grid_points(j,k,l) += one_body_dm_ao_alpha(i,m) * contrib
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one_body_dm_mo_beta_at_grid_points(j,k,l) += one_body_dm_ao_beta(i,m) * contrib
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enddo
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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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