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three body terms in TCSCF work for energy gradients but not for the print of energy

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eginer 2022-11-03 18:53:44 +01:00
parent 67c08c4089
commit 10b602c503
6 changed files with 26 additions and 20 deletions
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6
src/tc_bi_ortho/slater_tc_3e.irp.f
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@ -169,8 +169,6 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
! is == ispin in ::: s1 is is s1 is is s1 is is s1 is is
! < h1 j i | p1 j i > - < h1 j i | p1 i j >
!
! direct_int = three_body_ints_bi_ort(jj,ii,p1,jj,ii,h1) ! USES THE 6-IDX tensor
! exchange_int = three_body_ints_bi_ort(jj,ii,p1,ii,jj,h1) ! USES THE 6-IDX tensor
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
exchange_int = three_e_4_idx_exch23_bi_ort(jj,ii,p1,h1)
hthree += direct_int - exchange_int
@ -182,14 +180,10 @@ subroutine single_htilde_three_body_ints_bi_ort(Nint, key_j, key_i, hthree)
ii = occ(i,ispin) ! other spin
do j = 1, Ne(s1) ! same spin
jj = occ(j,s1) ! same spin
! direct_int = three_body_ints_bi_ort(jj,ii,p1,jj,ii,h1) ! USES THE 6-IDX tensor
! exchange_int = three_body_ints_bi_ort(jj,ii,p1,h1,ii,jj) ! exchange the spin s1 :: 6-IDX tensor
direct_int = three_e_4_idx_direct_bi_ort(jj,ii,p1,h1)
exchange_int = three_e_4_idx_exch13_bi_ort(jj,ii,p1,h1)
! < h1 j i | p1 j i > - < h1 j i | j p1 i >
hthree += direct_int - exchange_int
! print*,'h1,p1,ii,jj = ',h1,p1,ii,jj
! print*,direct_int, exchange_int
enddo
enddo
!

5
src/tc_bi_ortho/test_tc_fock.irp.f
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@ -134,8 +134,8 @@ subroutine routine_3()
print*, ' HF det'
call debug_det(det_i, N_int)
do i = 1, elec_alpha_num ! occupied
do a = elec_alpha_num+1, mo_num ! virtual
do i = 1, elec_num_tab(s1)
do a = elec_num_tab(s1)+1, mo_num ! virtual
det_i = ref_bitmask
@ -162,6 +162,7 @@ subroutine routine_3()
print*, ' warning on', i, a
print*, ref,new,err_ai
endif
print*, ref,new,err_ai
err_tot += err_ai
write(22, *) htilde_ij

20
src/tc_scf/fock_tc.irp.f
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@ -76,13 +76,13 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)]
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
END_DOC
Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
END_PROVIDER
!BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ]
! implicit none
! BEGIN_DOC
! ! Total alpha+beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis
! END_DOC
! Fock_matrix_tc_ao_tot = 0.5d0 * (Fock_matrix_tc_ao_alpha + Fock_matrix_tc_ao_beta)
!END_PROVIDER
! ---
@ -94,6 +94,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num) ]
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_alpha += fock_a_tot_3e_bi_orth
endif
else
call ao_to_mo( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) &
, Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) )
@ -110,6 +113,9 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ]
if(bi_ortho)then
call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )
if(three_body_h_tc)then
Fock_matrix_tc_mo_beta += fock_b_tot_3e_bi_orth
endif
else
call ao_to_mo( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) &
, Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) )

3
src/tc_scf/fock_tc_mo_tot.irp.f
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@ -113,6 +113,9 @@
enddo
enddo
endif
if(.not.bi_ortho .and. three_body_h_tc)then
Fock_matrix_tc_mo_tot += fock_3_mat
endif
END_PROVIDER

1
src/tc_scf/fock_three.irp.f
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@ -16,6 +16,7 @@ BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
fock_3_mat(j,i) = -contrib
enddo
enddo
else if(bi_ortho.and.three_body_h_tc)then
!! !$OMP END DO
!! !$OMP END PARALLEL
!! do i = 1, mo_num

11
src/tc_scf/fock_three_bi_ortho_new.irp.f
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@ -33,8 +33,9 @@ BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth, (mo_num, mo_num)]
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_alpha_num
do j = 1, elec_alpha_num ! a
do k = 1, elec_beta_num ! b
! a b a a b a
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
fock_a_aba_3e_bi_orth(a,i) += direct_int - exch_13_int
@ -82,7 +83,7 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
BEGIN_DOC
! fock_a_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
END_DOC
fock_a_tot_3e_bi_orth = fock_a_aaa_3e_bi_orth + fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth
fock_a_tot_3e_bi_orth = fock_a_abb_3e_bi_orth + fock_a_aba_3e_bi_orth + fock_a_aaa_3e_bi_orth
END_PROVIDER
@ -121,8 +122,8 @@ BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth, (mo_num, mo_num)]
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_alpha_num
! b a b b a b
call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13