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corrected big bug introduced before in determinants/fock_diag.irp.f

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eginer 2023-01-27 18:01:57 +01:00
parent c0f60753c2
commit 1240b324ce
1 changed files with 17 additions and 17 deletions
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34
src/determinants/fock_diag.irp.f
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@ -33,59 +33,59 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
! Occupied MOs ! Occupied MOs
do ii=1,elec_alpha_num do ii=1,elec_alpha_num
i = occ(ii,1) i = occ(ii,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_bi_ortho_tc_one_e(i,i) E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num do jj=1,elec_alpha_num
j = occ(jj,1) j = occ(jj,1)
if (i==j) cycle if (i==j) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j) E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo enddo
do jj=1,elec_beta_num do jj=1,elec_beta_num
j = occ(jj,2) j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
E0 = E0 + mo_bi_ortho_tc_two_e_jj(i,j) E0 = E0 + mo_two_e_integrals_jj(i,j)
enddo enddo
enddo enddo
do ii=1,elec_beta_num do ii=1,elec_beta_num
i = occ(ii,2) i = occ(ii,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
E0 = E0 + mo_bi_ortho_tc_one_e(i,i) E0 = E0 + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num do jj=1,elec_beta_num
j = occ(jj,2) j = occ(jj,2)
if (i==j) cycle if (i==j) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j) E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
enddo enddo
do jj=1,elec_alpha_num do jj=1,elec_alpha_num
j = occ(jj,1) j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo enddo
enddo enddo
! Virtual MOs ! Virtual MOs
do i=1,mo_num do i=1,mo_num
if (fock_diag_tmp(1,i) /= 0.d0) cycle if (fock_diag_tmp(1,i) /= 0.d0) cycle
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
do jj=1,elec_alpha_num do jj=1,elec_alpha_num
j = occ(jj,1) j = occ(jj,1)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
enddo enddo
do jj=1,elec_beta_num do jj=1,elec_beta_num
j = occ(jj,2) j = occ(jj,2)
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j) fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
enddo enddo
enddo enddo
do i=1,mo_num do i=1,mo_num
if (fock_diag_tmp(2,i) /= 0.d0) cycle if (fock_diag_tmp(2,i) /= 0.d0) cycle
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
do jj=1,elec_beta_num do jj=1,elec_beta_num
j = occ(jj,2) j = occ(jj,2)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
enddo enddo
do jj=1,elec_alpha_num do jj=1,elec_alpha_num
j = occ(jj,1) j = occ(jj,1)
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j) fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
enddo enddo
enddo enddo