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qp2/plugins/local/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f

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6.0 KiB
Fortran
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subroutine give_integrals_3_body(i,j,m,k,l,n,integral)
implicit none
double precision, intent(out) :: integral
integer, intent(in) :: i,j,m,k,l,n
double precision :: weight
BEGIN_DOC
! <ijm|L|kln>
END_DOC
integer :: ipoint,mm
integral = 0.d0
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
integral += weight * mos_in_r_array_transp(ipoint,i) * mos_in_r_array_transp(ipoint,k) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,j,l)
integral += weight * mos_in_r_array_transp(ipoint,j) * mos_in_r_array_transp(ipoint,l) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,i,k)
integral += weight * mos_in_r_array_transp(ipoint,m) * mos_in_r_array_transp(ipoint,n) * x_W_ij_erf_rk(ipoint,mm,j,l) * x_W_ij_erf_rk(ipoint,mm,i,k)
enddo
enddo
end
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
!
! WARNING: not on the BI-ORTHO MOs
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
!
! WARNING: not on the BI-ORTHO MOs
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
!$OMP END PARALLEL
mo_v_ij_erf_rk_cst_mu = mo_v_ij_erf_rk_cst_mu * 0.5d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_final_grid,mo_num, mo_num)]
implicit none
BEGIN_DOC
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: ipoint,i,j
do i = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
mo_v_ij_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ij_erf_rk_cst_mu(j,i,ipoint)
enddo
enddo
enddo
FREE mo_v_ij_erf_rk_cst_mu
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,3,n_points_final_grid)]
implicit none
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: i,j,k,l,ipoint,m
do ipoint = 1, n_points_final_grid
mo_x_v_ij_erf_rk_cst_mu_naive(:,:,:,ipoint) = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do m = 1, 3
do k = 1, ao_num
do l = 1, ao_num
mo_x_v_ij_erf_rk_cst_mu_naive(j,i,m,ipoint) += mo_coef(l,j) * 0.5d0 * x_v_ij_erf_rk_cst_mu_transp(l,k,m,ipoint) * mo_coef(k,i)
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n_points_final_grid)]
implicit none
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: ipoint,m
!$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)
!
! WARNING: not on the BI-ORTHO MOs
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
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