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eginer 2022-11-17 17:28:03 +01:00
parent 88050f2091
commit 5825152f96
1 changed files with 36 additions and 24 deletions
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60
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -71,19 +71,25 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
enddo enddo
enddo enddo
do j = 1, elec_beta_num do j = 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
enddo
enddo
do j = elec_beta_num+1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss) call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
enddo enddo
enddo enddo
! do j = 1, elec_beta_num
! do k = elec_beta_num+1, elec_alpha_num
! call contrib_3e_sss(a,i,j,k,contrib_sss)
! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
! enddo
! enddo
!
! do j = elec_beta_num+1, elec_alpha_num
! do k = elec_beta_num+1, elec_alpha_num
! call contrib_3e_sss(a,i,j,k,contrib_sss)
! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
! enddo
! enddo
enddo enddo
enddo enddo
@ -119,22 +125,28 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
do i = 1, mo_num do i = 1, mo_num
do a = 1, mo_num do a = 1, mo_num
do j = 1, elec_beta_num ! do j = 1, elec_beta_num
do k = 1, elec_beta_num ! do k = 1, elec_beta_num
call contrib_3e_sss(a,i,j,k,contrib_sss) ! call contrib_3e_sss(a,i,j,k,contrib_sss)
call contrib_3e_soo(a,i,j,k,contrib_soo) ! call contrib_3e_soo(a,i,j,k,contrib_soo)
call contrib_3e_sos(a,i,j,k,contrib_sos) ! call contrib_3e_sos(a,i,j,k,contrib_sos)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos ! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
enddo ! enddo
enddo ! enddo
! fock_b_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i) fock_b_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
do j = elec_beta_num + 1, elec_alpha_num do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num do k = 1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo) call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo
enddo enddo
enddo enddo
! do j = elec_beta_num + 1, elec_alpha_num
! do k = 1, elec_beta_num
! call contrib_3e_soo(a,i,j,k,contrib_soo)
! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo
! enddo
! enddo
do j = 1, elec_beta_num do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num do k = elec_beta_num+1, elec_alpha_num
@ -144,12 +156,12 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
enddo enddo
enddo enddo
do j = elec_beta_num+1, elec_alpha_num ! do j = elec_beta_num+1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num ! do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo) ! call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo ! fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo
enddo ! enddo
enddo ! enddo
enddo enddo
enddo enddo