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three body terms in TCSCF work for energy gradients but not for the print of energy
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@ -169,8 +169,6 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
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! is == ispin in ::: s1 is is s1 is is s1 is is s1 is is
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! < h1 j i | p1 j i > - < h1 j i | p1 i j >
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!
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! direct_int = three_body_ints_bi_ort(jj,ii,p1,jj,ii,h1) ! USES THE 6-IDX tensor
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! exchange_int = three_body_ints_bi_ort(jj,ii,p1,ii,jj,h1) ! USES THE 6-IDX tensor
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direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
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exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
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hthree += direct_int - exchange_int
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@ -182,14 +180,10 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
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ii = occ(i,ispin) ! other spin
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do j = 1, Ne(s1) ! same spin
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jj = occ(j,s1) ! same spin
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! direct_int = three_body_ints_bi_ort(jj,ii,p1,jj,ii,h1) ! USES THE 6-IDX tensor
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! exchange_int = three_body_ints_bi_ort(jj,ii,p1,h1,ii,jj) ! exchange the spin s1 :: 6-IDX tensor
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direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
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exchange_int = three_e_4_idx_exch13_bi_ort(jj,ii,p1,h1)
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! < h1 j i | p1 j i > - < h1 j i | j p1 i >
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hthree += direct_int - exchange_int
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! print*,'h1,p1,ii,jj = ',h1,p1,ii,jj
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! print*,direct_int, exchange_int
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enddo
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enddo
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!
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@ -134,8 +134,8 @@ subroutine routine_3()
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print*, ' HF det'
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call debug_det(det_i, N_int)
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do i = 1, elec_alpha_num ! occupied
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do a = elec_alpha_num+1, mo_num ! virtual
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do i = 1, elec_num_tab(s1)
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do a = elec_num_tab(s1)+1, mo_num ! virtual
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det_i = ref_bitmask
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@ -162,6 +162,7 @@ subroutine routine_3()
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print*, ' warning on', i, a
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print*, ref,new,err_ai
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endif
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print*, ref,new,err_ai
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err_tot += err_ai
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write(22, *) htilde_ij
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@ -76,13 +76,13 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)]
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
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implicit none
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BEGIN_DOC
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! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
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END_DOC
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Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
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END_PROVIDER
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!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
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! implicit none
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! BEGIN_DOC
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! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
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! END_DOC
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! Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
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!END_PROVIDER
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! ---
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@ -94,6 +94,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
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if(bi_ortho)then
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
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, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
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if(three_body_h_tc)then
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Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
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endif
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else
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call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
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, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
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@ -110,6 +113,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
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if(bi_ortho)then
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call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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if(three_body_h_tc)then
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Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
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endif
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else
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call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
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, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
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@ -113,6 +113,9 @@
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enddo
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enddo
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endif
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if(.not.bi_ortho .and. three_body_h_tc)then
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Fock_matrix_tc_mo_tot += fock_3_mat
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endif
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END_PROVIDER
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@ -16,6 +16,7 @@ BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
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fock_3_mat(j,i) = -contrib
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enddo
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enddo
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else if(bi_ortho.and.three_body_h_tc)then
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!! !$OMP END DO
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!! !$OMP END PARALLEL
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!! do i = 1, mo_num
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@ -33,8 +33,9 @@ BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth, (mo_num, mo_num)]
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_beta_num
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do k = 1, elec_alpha_num
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do j = 1, elec_alpha_num ! a
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do k = 1, elec_beta_num ! b
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! a b a a b a
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
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fock_a_aba_3e_bi_orth(a,i) += direct_int - exch_13_int
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@ -82,7 +83,7 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
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BEGIN_DOC
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! fock_a_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
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END_DOC
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fock_a_tot_3e_bi_orth = fock_a_aaa_3e_bi_orth + fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth
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fock_a_tot_3e_bi_orth = fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth + fock_a_aaa_3e_bi_orth
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END_PROVIDER
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@ -121,8 +122,8 @@ BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth, (mo_num, mo_num)]
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_alpha_num
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do k = 1, elec_beta_num
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do j = 1, elec_beta_num
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do k = 1, elec_alpha_num
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! b a b b a b
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
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