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Merge pull request #2 from QuantumPackage/good-dev-tc

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Good dev tc
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AbdAmmar 2022-11-03 19:09:47 +01:00 committed by GitHub
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6 changed files with 235 additions and 44 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
!

72
src/tc_bi_ortho/test_tc_fock.irp.f
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@ -120,44 +120,54 @@ subroutine routine_3()
implicit none
integer :: i, a, i_ok, s1
double precision :: hmono, htwoe, hthree, htilde_ij
double precision :: err_ai, err_tot
double precision :: err_ai, err_tot, ref, new
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
err_tot = 0.d0
s1 = 1
do s1 = 1, 2
det_i = ref_bitmask
call debug_det(det_i, N_int)
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
det_i = ref_bitmask
call do_single_excitation(det_i, i, a, s1, i_ok)
if(i_ok == -1) then
print*, 'PB !!'
print*, i, a
stop
endif
!print*, ' excited det'
!call debug_det(det_i, N_int)
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
err_ai = dabs(htilde_ij)
if(err_ai .gt. 1d-7) then
print*, ' warning on', i, a
print*, hmono, htwoe, htilde_ij
endif
err_tot += err_ai
write(22, *) htilde_ij
enddo
det_i = ref_bitmask
call debug_det(det_i, N_int)
print*, ' HF det'
call debug_det(det_i, N_int)
do i = 1, elec_num_tab(s1)
do a = elec_num_tab(s1)+1, mo_num ! virtual
det_i = ref_bitmask
call do_single_excitation(det_i, i, a, s1, i_ok)
if(i_ok == -1) then
print*, 'PB !!'
print*, i, a
stop
endif
!print*, ' excited det'
!call debug_det(det_i, N_int)
call htilde_mu_mat_bi_ortho(det_i, ref_bitmask, N_int, hmono, htwoe, hthree, htilde_ij)
if(dabs(hthree).lt.1.d-10)cycle
ref = hthree
if(s1 == 1)then
new = fock_a_tot_3e_bi_orth(a,i)
else if(s1 == 2)then
new = fock_b_tot_3e_bi_orth(a,i)
endif
err_ai = dabs(dabs(ref) - dabs(new))
if(err_ai .gt. 1d-7) then
print*,'s1 = ',s1
print*, ' warning on', i, a
print*, ref,new,err_ai
endif
print*, ref,new,err_ai
err_tot += err_ai
write(22, *) htilde_ij
enddo
enddo
enddo
print *, ' err_tot = ', err_tot

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

177
src/tc_scf/fock_three_bi_ortho_new.irp.f Normal file
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@ -0,0 +1,177 @@
BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_a_abb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,beta,beta contribution
END_DOC
fock_a_abb_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_23_int
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = j+1, elec_beta_num
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, i, j, k, exch_23_int)! < a k j | i j k > : E_23
fock_a_abb_3e_bi_orth(a,i) += direct_int - exch_23_int
enddo
enddo
enddo
enddo
fock_a_abb_3e_bi_orth = - fock_a_abb_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_a_aba_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_a_aba_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,beta contribution
END_DOC
fock_a_aba_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_13_int
do i = 1, mo_num
do a = 1, mo_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
enddo
enddo
enddo
enddo
fock_a_aba_3e_bi_orth = - fock_a_aba_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_a_aaa_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_a_aaa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
END_DOC
fock_a_aaa_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = j+1, elec_alpha_num
! positive terms :: cycle contrib
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, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
fock_a_aaa_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_a_aaa_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int
enddo
enddo
enddo
enddo
fock_a_aaa_3e_bi_orth = - fock_a_aaa_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
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_abb_3e_bi_orth + fock_a_aba_3e_bi_orth + fock_a_aaa_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_b_baa_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_b_baa_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,alpha contribution
END_DOC
fock_b_baa_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_23_int
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_alpha_num
do k = j+1, elec_alpha_num
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, i, j, k, exch_23_int)! < a k j | i j k > : E_23
fock_b_baa_3e_bi_orth(a,i) += direct_int - exch_23_int
enddo
enddo
enddo
enddo
fock_b_baa_3e_bi_orth = - fock_b_baa_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_b_bab_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_b_bab_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for beta electrons from beta,alpha,beta contribution
END_DOC
fock_b_bab_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_13_int
do i = 1, mo_num
do a = 1, mo_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
fock_b_bab_3e_bi_orth(a,i) += direct_int - exch_13_int
enddo
enddo
enddo
enddo
fock_b_bab_3e_bi_orth = - fock_b_bab_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_b_bbb_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_b_bbb_3e_bi_orth(a,i) = bi-ortho 3-e Fock matrix for alpha electrons from alpha,alpha,alpha contribution
END_DOC
fock_b_bbb_3e_bi_orth = 0.d0
integer :: i,a,j,k
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = j+1, elec_beta_num
! positive terms :: cycle contrib
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, i, k, c_3_int) ! < a k j | j i k >
call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
fock_b_bbb_3e_bi_orth(a,i) += direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
fock_b_bbb_3e_bi_orth(a,i) += - exch_13_int - exch_23_int - exch_12_int
enddo
enddo
enddo
enddo
fock_b_bbb_3e_bi_orth = - fock_b_bbb_3e_bi_orth
END_PROVIDER
BEGIN_PROVIDER [ double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! fock_b_tot_3e_bi_orth = bi-ortho 3-e Fock matrix for alpha electrons from all possible spin contributions
END_DOC
fock_b_tot_3e_bi_orth = fock_b_bbb_3e_bi_orth + fock_b_bab_3e_bi_orth + fock_b_baa_3e_bi_orth
END_PROVIDER