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introduced functions mimicking the arrays
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@ -33,7 +33,6 @@ BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp_old, (cholesky_mo_num, n_act_orb, n_act_orb)]
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BEGIN_DOC
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! Cholesky vectors with TWO orbital on the active natural orbital basis
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@ -83,4 +82,161 @@ BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, cholesky_no_total_transp, (cholesky_mo_num, mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! Cholesky vectors defined on all basis including the NO basis
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END_DOC
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integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
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integer :: i_virt, ii_virt, j_virt, jj_virt
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! Block when two orbitals belong to the core/inact
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do j_core_inact = 1, n_core_inact_orb
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jj_core_inact = list_core_inact(j_core_inact)
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do i_core_inact = 1, n_core_inact_orb
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ii_core_inact = list_core_inact(i_core_inact)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol, ii_core_inact, jj_core_inact) = cholesky_mo_transp(i_chol,ii_core_inact,jj_core_inact)
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enddo
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enddo
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enddo
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! Block when one orbitals belongs to the core/inact and one belongs to the active
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do j_core_inact = 1, n_core_inact_orb
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jj_core_inact = list_core_inact(j_core_inact)
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do i_act = 1, n_act_orb
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ii_act = list_act(i_act)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,ii_act,j_core_inact) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
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enddo
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enddo
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enddo
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do j_core_inact = 1, n_core_inact_orb
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jj_core_inact = list_core_inact(j_core_inact)
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do i_act = 1, n_act_orb
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ii_act = list_act(i_act)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,j_core_inact,ii_act) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
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enddo
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enddo
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enddo
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! Block when two orbitals belong to the active
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do j_act = 1, n_act_orb
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jj_act = list_act(j_act)
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do i_act = 1, n_act_orb
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ii_act = list_act(i_act)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,ii_act,jj_act) = cholesky_no_2_idx_transp(i_chol,i_act,j_act)
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enddo
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enddo
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enddo
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! Block when two orbitals belong to the virtuals
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do i_virt = 1, n_virt_orb
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ii_virt = list_virt(i_virt)
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do j_virt = 1, n_virt_orb
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jj_virt = list_virt(j_virt)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,jj_virt,ii_virt) = cholesky_mo_transp(i_chol,jj_virt,ii_virt)
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enddo
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enddo
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enddo
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! Block when one orbital is in active and the other in the virtuals
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do i_virt = 1, n_virt_orb
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ii_virt = list_virt(i_virt)
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do i_act = 1, n_act_orb
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ii_act = list_act(i_act)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,ii_act,ii_virt) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
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enddo
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enddo
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enddo
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do i_virt = 1, n_virt_orb
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ii_virt = list_virt(i_virt)
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do i_act = 1, n_act_orb
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ii_act = list_act(i_act)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol,ii_virt,ii_act) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
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enddo
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enddo
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enddo
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! Block when one orbital is in the virtual and one in the core-inact
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do i_virt = 1, n_virt_orb
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ii_virt = list_virt(i_virt)
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do i_core_inact = 1, n_core_inact_orb
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ii_core_inact = list_core_inact(i_core_inact)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol, ii_core_inact, ii_virt) = cholesky_mo_transp(i_chol, ii_core_inact, ii_virt)
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enddo
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enddo
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enddo
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do i_core_inact = 1, n_core_inact_orb
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ii_core_inact = list_core_inact(i_core_inact)
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do i_virt = 1, n_virt_orb
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ii_virt = list_virt(i_virt)
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do i_chol = 1, cholesky_mo_num
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cholesky_no_total_transp(i_chol, ii_virt, ii_core_inact) = cholesky_mo_transp(i_chol, ii_virt, ii_core_inact)
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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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double precision function bielec_no_basis_chol(i_1,j_1,i_2,j_2)
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implicit none
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integer, intent(in) :: i_1,j_1,i_2,j_2
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BEGIN_DOC
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! integral (i_1 j_1|i_2 j_2) in the mixed basis of both MOs and natural MOs
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!
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END_DOC
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integer :: i_chol
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bielec_no_basis_chol = 0.d0
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do i_chol = 1, cholesky_mo_num
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bielec_no_basis_chol += cholesky_no_total_transp(i_chol,i_1, j_1) * cholesky_no_total_transp(i_chol,i_2,j_2)
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enddo
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end
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double precision function bielec_PQxx_no_chol(i_mo, j_mo, i_ca, j_ca)
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implicit none
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BEGIN_DOC
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! function that computes (i_mo j_mo| i_ca j_ca) with Cholesky decomposition
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!
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! indices are unshifted orbital numbers
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END_DOC
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integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
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integer :: ii_ca, jj_ca
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double precision :: bielec_no_basis_chol
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ii_ca = list_core_inact_act(i_ca)
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jj_ca = list_core_inact_act(j_ca)
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bielec_PQxx_no_chol = bielec_no_basis_chol(i_mo,j_mo,ii_ca,jj_ca)
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end
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double precision function bielec_PxxQ_no_chol(i_mo, j_ca, i_ca, j_mo)
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implicit none
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BEGIN_DOC
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! function that computes (i_mo j_ca |i_ca j_mo) with Cholesky decomposition
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!
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! indices are unshifted orbital numbers
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END_DOC
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integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
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integer :: ii_ca, jj_ca
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double precision :: bielec_no_basis_chol
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ii_ca = list_core_inact_act(i_ca)
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jj_ca = list_core_inact_act(j_ca)
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bielec_PxxQ_no_chol = bielec_no_basis_chol(i_mo, jj_ca, ii_ca, j_mo)
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end
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double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo)
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implicit none
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integer, intent(in) :: i_ca, j_ca, k_ca, i_mo
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integer :: ii_ca, jj_ca, kk_ca
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double precision :: bielec_no_basis_chol
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ii_ca = list_act(i_ca)
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jj_ca = list_act(j_ca)
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kk_ca = list_act(k_ca)
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bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo)
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end
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@ -2,28 +2,90 @@ program test_chol
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implicit none
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read_wf= .True.
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touch read_wf
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call routine
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! call routine_bielec_PxxQ_no
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call routine_bielecCI_no
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end
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subroutine routine
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subroutine routine_bielec_PQxx_no
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implicit none
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integer :: i_chol, i_act, i_mo
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double precision :: accu,error,exact
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integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
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integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
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double precision :: exact, new, error, accu, bielec_no_basis_chol
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double precision :: bielec_PQxx_no_chol
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accu = 0.d0
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do i_mo = 1, n_act_orb
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do i_act = 1, n_act_orb
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do i_chol = 1, cholesky_mo_num
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error = dabs(cholesky_no_2_idx_transp(i_chol,i_act,i_mo) - cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo))
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exact = dabs(cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo))
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do i_core_inact = 1, n_core_inact_act_orb
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ii_core_inact = list_core_inact_act(i_core_inact)
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do j_core_inact = 1, n_core_inact_act_orb
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jj_core_inact = list_core_inact_act(j_core_inact)
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do i_mo = 1, mo_num
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do j_mo = 1, mo_num
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exact = bielec_PQxx_no(j_mo,i_mo, j_core_inact, i_core_inact)
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! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
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new = bielec_PQxx_no_chol(j_mo,i_mo, j_core_inact, i_core_inact)
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error = dabs(exact-new)
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if(dabs(exact).gt.1.d-10)then
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print*,exact,new,error
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endif
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accu += error
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if(exact.gt.1.d-10)then
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if(error/exact.gt.1.d-7)then
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write(*,'(4(E16.10,X))')cholesky_no_2_idx_transp(i_chol,i_act,i_mo) , cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo),error,error/exact
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endif
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endif
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enddo
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enddo
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enddo
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print*,'accu =', accu/(dble(n_act_orb*n_act_orb*cholesky_mo_num))
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enddo
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print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
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end
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subroutine routine_bielec_PxxQ_no
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implicit none
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integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
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integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
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double precision :: exact, new, error, accu, bielec_no_basis_chol
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double precision :: bielec_PxxQ_no_chol
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accu = 0.d0
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do i_mo = 1, mo_num
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do i_core_inact = 1, n_core_inact_act_orb
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ii_core_inact = list_core_inact_act(i_core_inact)
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do j_core_inact = 1, n_core_inact_act_orb
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jj_core_inact = list_core_inact_act(j_core_inact)
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do j_mo = 1, mo_num
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exact = bielec_PxxQ_no(j_mo, j_core_inact, i_core_inact,i_mo)
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! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
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new = bielec_PxxQ_no_chol(j_mo, j_core_inact, i_core_inact,i_mo)
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error = dabs(exact-new)
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accu += error
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if(dabs(exact).gt.1.d-10)then
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print*,exact,new,error
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
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end
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subroutine routine_bielecCI_no
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implicit none
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integer :: i_ca, j_ca, k_ca, i_mo
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double precision :: exact, new, error, accu, bielec_no_basis_chol
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double precision :: bielecCI_no_chol
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accu = 0.d0
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do i_mo = 1, mo_num
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do i_ca = 1, n_act_orb
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do j_ca = 1, n_act_orb
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do k_ca = 1, n_act_orb
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exact =bielecCI_no(k_ca, j_ca, i_ca, i_mo)
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new = bielecCI_no_chol(k_ca, j_ca, i_ca, i_mo)
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error = dabs(exact-new)
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accu += error
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if(dabs(exact).gt.1.d-10)then
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print*,exact,new,error
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endif
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
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end
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