mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-11 14:13:30 +01:00
208 lines
6.2 KiB
Fortran
208 lines
6.2 KiB
Fortran
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/(2|r - R|) on the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,ipoint
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
mo_v_ij_erf_rk_cst_mu_naive(:,:,ipoint) = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do k = 1, ao_num
|
||
|
|
do l = 1, ao_num
|
||
|
|
mo_v_ij_erf_rk_cst_mu_naive(j,i,ipoint) += mo_coef(l,j) * 0.5d0 * v_ij_erf_rk_cst_mu(l,k,ipoint) * mo_coef(k,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: ipoint
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint) &
|
||
|
|
!$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ij_erf_rk_cst_mu)
|
||
|
|
!$OMP DO SCHEDULE (dynamic)
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
call ao_to_mo(v_ij_erf_rk_cst_mu(1,1,ipoint),size(v_ij_erf_rk_cst_mu,1),mo_v_ij_erf_rk_cst_mu(1,1,ipoint),size(mo_v_ij_erf_rk_cst_mu,1))
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
mo_v_ij_erf_rk_cst_mu = mo_v_ij_erf_rk_cst_mu * 0.5d0
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_final_grid,mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: ipoint,i,j
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
mo_v_ij_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ij_erf_rk_cst_mu(j,i,ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
FREE mo_v_ij_erf_rk_cst_mu
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,3,n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k,l,ipoint,m
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
mo_x_v_ij_erf_rk_cst_mu_naive(:,:,:,ipoint) = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do m = 1, 3
|
||
|
|
do k = 1, ao_num
|
||
|
|
do l = 1, ao_num
|
||
|
|
mo_x_v_ij_erf_rk_cst_mu_naive(j,i,m,ipoint) += mo_coef(l,j) * 0.5d0 * x_v_ij_erf_rk_cst_mu_transp(l,k,m,ipoint) * mo_coef(k,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
|
||
|
|
END_DOC
|
||
|
|
integer :: ipoint,m
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint,m) &
|
||
|
|
!$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ij_erf_rk_cst_mu)
|
||
|
|
!$OMP DO SCHEDULE (dynamic)
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
do m = 1, 3
|
||
|
|
call ao_to_mo(x_v_ij_erf_rk_cst_mu_transp(1,1,m,ipoint),size(x_v_ij_erf_rk_cst_mu_transp,1),mo_x_v_ij_erf_rk_cst_mu(1,1,m,ipoint),size(mo_x_v_ij_erf_rk_cst_mu,1))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
mo_x_v_ij_erf_rk_cst_mu = 0.5d0 * mo_x_v_ij_erf_rk_cst_mu
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_transp, (n_points_final_grid,3, mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
integer :: i,j,m,ipoint
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do m = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
mo_x_v_ij_erf_rk_cst_mu_transp(ipoint,m,j,i) = mo_x_v_ij_erf_rk_cst_mu(j,i,m,ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num, mo_num)]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! W_mn^X(R) = \int dr phi_m(r) phi_n(r) (1 - erf(mu |r-R|)) (x-X)
|
||
|
|
END_DOC
|
||
|
|
include 'constants.include.F'
|
||
|
|
integer :: ipoint,m,i,j
|
||
|
|
double precision :: xyz,cst
|
||
|
|
double precision :: wall0, wall1
|
||
|
|
|
||
|
|
cst = 0.5d0 * inv_sq_pi
|
||
|
|
print*,'providing x_W_ij_erf_rk ...'
|
||
|
|
call wall_time(wall0)
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint,m,i,j,xyz) &
|
||
|
|
!$OMP SHARED (x_W_ij_erf_rk,n_points_final_grid,mo_x_v_ij_erf_rk_cst_mu_transp,mo_v_ij_erf_rk_cst_mu_transp,mo_num,final_grid_points)
|
||
|
|
!$OMP DO SCHEDULE (dynamic)
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do m = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
xyz = final_grid_points(m,ipoint)
|
||
|
|
x_W_ij_erf_rk(ipoint,m,j,i) = mo_x_v_ij_erf_rk_cst_mu_transp(ipoint,m,j,i) - xyz * mo_v_ij_erf_rk_cst_mu_transp(ipoint,j,i)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
FREE mo_v_ij_erf_rk_cst_mu_transp
|
||
|
|
FREE mo_x_v_ij_erf_rk_cst_mu_transp
|
||
|
|
call wall_time(wall1)
|
||
|
|
print*,'time to provide x_W_ij_erf_rk = ',wall1 - wall0
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
|
||
|
|
implicit none
|
||
|
|
integer :: ipoint
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
|
||
|
|
enddo
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
!BEGIN_PROVIDER [ double precision, mos_in_r_array_transp_sq_weight, (n_points_final_grid,mo_num)]
|
||
|
|
|
||
|
|
|
||
|
|
!BEGIN_PROVIDER [ double precision, gauss_ij_rk_transp, (ao_num, ao_num, n_points_final_grid) ]
|
||
|
|
! implicit none
|
||
|
|
! integer :: i,j,ipoint
|
||
|
|
! do ipoint = 1, n_points_final_grid
|
||
|
|
! do j = 1, ao_num
|
||
|
|
! do i = 1, ao_num
|
||
|
|
! gauss_ij_rk_transp(i,j,ipoint) = gauss_ij_rk(ipoint,i,j)
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
!END_PROVIDER
|
||
|
|
!
|
||
|
|
!
|
||
|
|
!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk, ( mo_num, mo_num,n_points_final_grid)]
|
||
|
|
! implicit none
|
||
|
|
! integer :: ipoint
|
||
|
|
! !$OMP PARALLEL &
|
||
|
|
! !$OMP DEFAULT (NONE) &
|
||
|
|
! !$OMP PRIVATE (ipoint) &
|
||
|
|
! !$OMP SHARED (n_points_final_grid,gauss_ij_rk_transp,mo_gauss_ij_rk)
|
||
|
|
! !$OMP DO SCHEDULE (dynamic)
|
||
|
|
! do ipoint = 1, n_points_final_grid
|
||
|
|
! call ao_to_mo(gauss_ij_rk_transp(1,1,ipoint),size(gauss_ij_rk_transp,1),mo_gauss_ij_rk(1,1,ipoint),size(mo_gauss_ij_rk,1))
|
||
|
|
! enddo
|
||
|
|
! !$OMP END DO
|
||
|
|
! !$OMP END PARALLEL
|
||
|
|
!
|
||
|
|
!END_PROVIDER
|
||
|
|
!
|
||
|
|
!BEGIN_PROVIDER [ double precision, mo_gauss_ij_rk_transp, (n_points_final_grid, mo_num, mo_num)]
|
||
|
|
! implicit none
|
||
|
|
! integer :: i,j,ipoint
|
||
|
|
! do ipoint = 1, n_points_final_grid
|
||
|
|
! do j = 1, mo_num
|
||
|
|
! do i = 1, mo_num
|
||
|
|
! mo_gauss_ij_rk_transp(ipoint,i,j) = mo_gauss_ij_rk(i,j,ipoint)
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
!
|
||
|
|
!END_PROVIDER
|
||
|
|
!
|