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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-10 07:23:38 +01:00

renamed three_body_ints in ortho_three_e_ints

This commit is contained in:
eginer 2023-02-07 16:50:54 +01:00
parent cc16cea1b0
commit 00081668f2
9 changed files with 13 additions and 46 deletions

View File

@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( 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 :: i,j,k,l,ipoint
do ipoint = 1, n_points_final_grid
@ -23,6 +25,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,n_poi
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
!$OMP PARALLEL &
@ -42,6 +46,8 @@ BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_transp, ( n_points_fina
implicit none
BEGIN_DOC
! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: ipoint,i,j
do i = 1, mo_num
@ -59,6 +65,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_n
implicit none
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1 )/|r - R| on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: i,j,k,l,ipoint,m
do ipoint = 1, n_points_final_grid
@ -81,6 +89,8 @@ BEGIN_PROVIDER [ double precision, mo_x_v_ij_erf_rk_cst_mu, ( mo_num, mo_num,3,n
implicit none
BEGIN_DOC
! int dr x * phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/2|r - R| on the MO basis
!
! WARNING: not on the BI-ORTHO MOs
END_DOC
integer :: ipoint,m
!$OMP PARALLEL &
@ -119,6 +129,8 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,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
@ -160,48 +172,3 @@ BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
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
!

View File

@ -1,6 +1,6 @@
hartree_fock
bi_ortho_mos
three_body_ints
ortho_three_e_ints
bi_ort_ints
tc_keywords
non_hermit_dav