PTEROSOR/QuantumPackage
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rewritting things

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eginer 2022-11-17 17:13:58 +01:00
parent d2c6aff47d
commit 88050f2091
1 changed files with 38 additions and 13 deletions
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51
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -52,14 +52,16 @@ BEGIN_PROVIDER [double precision, fock_a_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_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos ! fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
enddo ! enddo
enddo ! enddo
fock_a_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_beta_num
@ -87,6 +89,28 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo
fock_cs_3e_bi_orth = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
call contrib_3e_soo(a,i,j,k,contrib_soo)
call contrib_3e_sos(a,i,j,k,contrib_sos)
fock_cs_3e_bi_orth(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)] BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
implicit none implicit none
integer :: i,a,j,k integer :: i,a,j,k
@ -103,11 +127,12 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
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)
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_beta_num
call contrib_3e_sss(a,i,j,k,contrib_sss) call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo
enddo enddo
enddo enddo
@ -119,10 +144,10 @@ 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_sss(a,i,j,k,contrib_sss) call contrib_3e_soo(a,i,j,k,contrib_soo)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo
enddo enddo
enddo enddo