166 lines
6.0 KiB
Fortran
166 lines
6.0 KiB
Fortran
BEGIN_PROVIDER [integer, n_points_angular_grid]
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implicit none
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n_points_angular_grid = 50
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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 = 10000
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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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! According to the LEBEDEV scheme
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END_DOC
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call cal_quad(n_points_angular_grid, angular_quadrature_points,weights_angular_points)
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include 'constants.include.F'
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integer :: i
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double precision :: accu
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double precision :: degre_rad
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!degre_rad = 180.d0/pi
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!accu = 0.d0
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!do i = 1, n_points_integration_angular_lebedev
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! accu += weights_angular_integration_lebedev(i)
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! weights_angular_points(i) = weights_angular_integration_lebedev(i) * 2.d0 * pi
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! angular_quadrature_points(i,1) = dcos ( degre_rad * theta_angular_integration_lebedev(i)) &
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! * dsin ( degre_rad * phi_angular_integration_lebedev(i))
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! angular_quadrature_points(i,2) = dsin ( degre_rad * theta_angular_integration_lebedev(i)) &
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! * dsin ( degre_rad * phi_angular_integration_lebedev(i))
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! angular_quadrature_points(i,3) = dcos ( degre_rad * phi_angular_integration_lebedev(i))
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!enddo
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!print*,'ANGULAR'
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!print*,''
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!print*,'accu = ',accu
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!ASSERT( dabs(accu - 1.D0) < 1.d-10)
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END_PROVIDER
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BEGIN_PROVIDER [integer , m_knowles]
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implicit none
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BEGIN_DOC
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! value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
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END_DOC
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m_knowles = 3
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grid_points_radial, (n_points_radial_grid)]
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&BEGIN_PROVIDER [double precision, dr_radial_integral]
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implicit none
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BEGIN_DOC
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! points in [0,1] to map the radial integral [0,\infty]
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END_DOC
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dr_radial_integral = 1.d0/dble(n_points_radial_grid-1)
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integer :: i
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do i = 1, n_points_radial_grid-1
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grid_points_radial(i) = (i-1) * dr_radial_integral
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enddo
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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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double precision :: knowles_function
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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-1
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double precision :: x,r
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x = grid_points_radial(j) ! x value for the mapping of the [0, +\infty] to [0,1]
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r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) ! value of the radial coordinate for the integration
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do k = 1, n_points_angular_grid ! explicit values of the grid points centered around each atom
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grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r
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grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r
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grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r
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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, (n_points_angular_grid,n_points_radial_grid,nucl_num) ]
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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 which in this array is represented by the last dimension
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! and the points are labelled by the other dimensions
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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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! run over all points in space
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do j = 1, nucl_num ! that are referred to each atom
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do k = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
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do l = 1, n_points_angular_grid ! for each angular point attached to the "jth" atom
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r(1) = grid_points_per_atom(1,l,k,j)
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r(2) = grid_points_per_atom(2,l,k,j)
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r(3) = grid_points_per_atom(3,l,k,j)
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accu = 0.d0
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do i = 1, nucl_num ! For each of these points in space, ou need to evaluate the P_n(r)
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! function defined for each atom "i" by equation (13) and (21) with k == 3
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tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
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! Then you compute the summ the P_n(r) function for each of the "r" points
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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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weight_functions_at_grid_points(l,k,j) = tmp_array(j) * accu
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! print*,weight_functions_at_grid_points(l,k,j)
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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),mos_array(mo_tot_num)
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do j = 1, nucl_num
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do k = 1, n_points_radial_grid -1
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do l = 1, n_points_angular_grid
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one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0
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one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0
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r(1) = grid_points_per_atom(1,l,k,j)
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r(2) = grid_points_per_atom(2,l,k,j)
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r(3) = grid_points_per_atom(3,l,k,j)
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! call give_all_aos_at_r(r,aos_array)
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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(l,k,j) += one_body_dm_ao_alpha(i,m) * contrib
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! one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_ao_beta(i,m) * contrib
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! enddo
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! enddo
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call give_all_mos_at_r(r,mos_array)
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do i = 1, mo_tot_num
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do m = 1, mo_tot_num
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contrib = mos_array(i) * mos_array(m)
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one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha(i,m) * contrib
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one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_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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