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fock_a_tot_3e_bi_orth_new work

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eginer 2022-11-18 17:54:33 +01:00
parent c91b0b21fb
commit 8bafde48ed
1 changed files with 25 additions and 24 deletions
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49
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -1,16 +1,14 @@
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
implicit none implicit none
integer :: i,a,j,k integer :: i,a,j,k
double precision :: contrib_sss double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_a_tmp2_bi_ortho = 0.d0 fock_a_tot_3e_bi_orth_new = 0.d0
do i = 1, mo_num do i = 1, mo_num
do a = 1, mo_num do a = 1, mo_num
do j = 1, elec_alpha_num fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
do k = elec_beta_num+1, elec_alpha_num fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i)
call contrib_3e_sss(a,i,j,k,contrib_sss) fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i)
fock_a_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo enddo
enddo enddo
END_PROVIDER END_PROVIDER
@ -66,21 +64,6 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
fock_a_tot_3e_bi_orth_new = 0.d0
do i = 1, mo_num
do a = 1, mo_num
fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i)
fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)] BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
implicit none implicit none
integer :: i,a,j,k integer :: i,a,j,k
@ -109,6 +92,24 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss
fock_a_tmp2_bi_ortho = 0.d0
do i = 1, mo_num
do a = 1, mo_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_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
END_PROVIDER