mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
152 lines
4.0 KiB
Fortran
152 lines
4.0 KiB
Fortran
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BEGIN_PROVIDER [ double precision, ao_abs_int_grid, (ao_num)]
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implicit none
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BEGIN_DOC
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! ao_abs_int_grid(i) = \int dr |phi_i(r) |
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END_DOC
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integer :: i,j,ipoint
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double precision :: contrib, weight,r(3)
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ao_abs_int_grid = 0.D0
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do ipoint = 1,n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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do i = 1, ao_num
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contrib = dabs(aos_in_r_array(i,ipoint)) * weight
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ao_abs_int_grid(i) += contrib
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_overlap_abs_grid, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! ao_overlap_abs_grid(j,i) = \int dr |phi_i(r) phi_j(r)|
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END_DOC
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integer :: i,j,ipoint
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double precision :: contrib, weight,r(3)
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ao_overlap_abs_grid = 0.D0
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do ipoint = 1,n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
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ao_overlap_abs_grid(j,i) += contrib
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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, ao_prod_center, (3, ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! ao_prod_center(1:3,j,i) = \int dr |phi_i(r) phi_j(r)| x/y/z / \int |phi_i(r) phi_j(r)|
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!
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! if \int |phi_i(r) phi_j(r)| < 1.d-10 then ao_prod_center = 10000.
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END_DOC
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integer :: i,j,m,ipoint
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double precision :: contrib, weight,r(3)
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ao_prod_center = 0.D0
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do ipoint = 1,n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
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do m = 1, 3
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ao_prod_center(m,j,i) += contrib * r(m)
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enddo
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enddo
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enddo
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enddo
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do i = 1, ao_num
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do j = 1, ao_num
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if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-10)then
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do m = 1, 3
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ao_prod_center(m,j,i) *= 1.d0/ao_overlap_abs_grid(j,i)
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enddo
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else
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do m = 1, 3
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ao_prod_center(m,j,i) = 10000.d0
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enddo
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_prod_abs_r, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! ao_prod_abs_r(i,j) = \int |phi_i(r) phi_j(r)| dsqrt((x - <|i|x|j|>)^2 + (y - <|i|y|j|>)^2 +(z - <|i|z|j|>)^2) / \int |phi_i(r) phi_j(r)|
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!
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END_DOC
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ao_prod_abs_r = 0.d0
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integer :: i,j,m,ipoint
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double precision :: contrib, weight,r(3),contrib_x2
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do ipoint = 1,n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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weight = final_weight_at_r_vector(ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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contrib = dabs(aos_in_r_array(j,ipoint) * aos_in_r_array(i,ipoint)) * weight
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contrib_x2 = 0.d0
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do m = 1, 3
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contrib_x2 += (r(m) - ao_prod_center(m,j,i)) * (r(m) - ao_prod_center(m,j,i))
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enddo
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contrib_x2 = dsqrt(contrib_x2)
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ao_prod_abs_r(j,i) += contrib * contrib_x2
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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, ao_prod_sigma, (ao_num, ao_num)]
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implicit none
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BEGIN_DOC
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! Gaussian exponent reproducing the product |chi_i(r) chi_j(r)|
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!
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! Therefore |chi_i(r) chi_j(r)| \approx e^{-ao_prod_sigma(j,i) (r - ao_prod_center(1:3,j,i))**2}
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END_DOC
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integer :: i,j
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double precision :: pi,alpha
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pi = dacos(-1.d0)
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do i = 1, ao_num
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do j = 1, ao_num
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! if(dabs(ao_overlap_abs_grid(j,i)).gt.1.d-5)then
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alpha = 1.d0/pi * (2.d0*ao_overlap_abs_grid(j,i)/ao_prod_abs_r(j,i))**2
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ao_prod_sigma(j,i) = alpha
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! endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_prod_dist_grid, (ao_num, ao_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! ao_prod_dist_grid(j,i,ipoint) = distance between the center of |phi_i(r) phi_j(r)| and the grid point r(ipoint)
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END_DOC
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integer :: i,j,m,ipoint
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double precision :: distance,r(3)
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, ao_num
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do j = 1, ao_num
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distance = 0.d0
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do m = 1, 3
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distance += (ao_prod_center(m,j,i) - r(m))*(ao_prod_center(m,j,i) - r(m))
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enddo
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distance = dsqrt(distance)
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ao_prod_dist_grid(j,i,ipoint) = distance
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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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