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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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fd63ab1355
commit
c95f1ee0ac
@ -150,7 +150,7 @@ subroutine routine_active_only
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print*,'accu_ab = ',accu_ab
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print*,'N_a N_b = ', elec_beta_num*elec_alpha_num
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print*,'accu_tot = ',accu_tot
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print*,'Ne(Ne-1)/2 = ',(elec_num-1)*elec_num
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print*,'Ne(Ne-1) = ',(elec_num-1)*elec_num
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enddo
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wee_aa_st_av = 0.d0
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wee_bb_st_av = 0.d0
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@ -319,7 +319,7 @@ subroutine routine_full_mos
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print*,'N_alpha * N_beta *2 = ',elec_num_tab(1) * elec_num_tab(2) * 2
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print*,''
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print*,'tot_norm(istate) = ',tot_norm(istate)
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print*,'N(N-1)/2 = ',elec_num*(elec_num - 1)
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print*,'N(N-1) = ',elec_num*(elec_num - 1)
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enddo
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! return
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@ -50,7 +50,7 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = 2.d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -64,7 +64,7 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = 2.d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -76,7 +76,7 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
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full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 2.D0
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enddo
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enddo
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@ -93,7 +93,7 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb,istate) = 2.d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -107,7 +107,7 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb,istate) = 2.d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -119,7 +119,7 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! alph beta alph beta
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full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
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full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb,istate) = 2.D0
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enddo
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enddo
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endif
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@ -172,11 +172,11 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -186,8 +186,8 @@
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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@ -203,11 +203,11 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -217,8 +217,8 @@
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jorb = list_core(j)
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do k = 1, n_core_orb
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korb = list_core(k)
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full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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endif
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@ -270,11 +270,11 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -284,8 +284,8 @@
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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@ -301,11 +301,11 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -315,8 +315,8 @@
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jorb = list_core(j)
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do k = 1, n_core_orb
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korb = list_core(k)
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full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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endif
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@ -377,11 +377,11 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -390,8 +390,8 @@
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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if (.not.no_core_density)then
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@ -403,11 +403,11 @@
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do k = 1, n_core_orb
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korb = list_core(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -416,8 +416,8 @@
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jorb = list_core(j)
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do k = 1, n_core_orb
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korb = list_core(k)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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enddo
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enddo
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endif
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@ -433,11 +433,11 @@
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do k = 1, n_inact_orb
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korb = list_inact(k)
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! 1 2 1 2 : DIRECT TERM
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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! 1 2 1 2 : EXCHANGE TERM
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
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enddo
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enddo
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enddo
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@ -446,8 +446,8 @@
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jorb = list_inact(j)
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do k = 1, n_inact_orb
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korb = list_inact(k)
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
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full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0d0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
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||||
enddo
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||||
enddo
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if (.not.no_core_density)then
|
||||
@ -459,11 +459,11 @@
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do k = 1, n_core_orb
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korb = list_core(k)
|
||||
! 1 2 1 2 : DIRECT TERM
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
! 1 2 1 2 : EXCHANGE TERM
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb,istate) += -1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -472,8 +472,8 @@
|
||||
jorb = list_core(j)
|
||||
do k = 1, n_core_orb
|
||||
korb = list_core(k)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0d0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb,istate) -= 1.0d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
@ -489,14 +489,14 @@
|
||||
korb = list_inact(k)
|
||||
! ALPHA INACTIVE - BETA ACTIVE
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
! beta alph beta alph
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
! BETA INACTIVE - ALPHA ACTIVE
|
||||
! beta alph beta alpha
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -506,8 +506,8 @@
|
||||
do k = 1, n_inact_orb
|
||||
korb = list_inact(k)
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0D0
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 1.0D0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -523,14 +523,14 @@
|
||||
korb = list_core(k)
|
||||
!! BETA ACTIVE - ALPHA CORE
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
! beta alph beta alph
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||
!! ALPHA ACTIVE - BETA CORE
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb,istate) += 1.0D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
! beta alph beta alph
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb,istate) += 1.0D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
@ -540,8 +540,8 @@
|
||||
do k = 1, n_core_orb
|
||||
korb = list_core(k)
|
||||
! alph beta alph beta
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 0.5D0
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 0.5D0
|
||||
full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb,istate) += 1.0D0
|
||||
full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb,istate) += 1.0D0
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user