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https://github.com/QuantumPackage/qp2.git
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538 lines
20 KiB
Fortran
538 lines
20 KiB
Fortran
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_ab_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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implicit none
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state_av_full_occ_2_rdm_ab_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons
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!
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! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,beta} a_{l,beta} a_{k,alpha} |Psi_{istate}>
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * N_{\beta}
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! For efficiency reasons, electron 1 is ALPHA, electron 2 is BETA
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!
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! state_av_full_occ_2_rdm_ab_mo(i,j,k,l) = i:alpha, j:beta, j:alpha, l:beta
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!
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! Therefore you don't necessary have symmetry between electron 1 and 2
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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state_av_full_occ_2_rdm_ab_mo = 0.d0
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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! alph beta alph beta
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state_av_full_occ_2_rdm_ab_mo(lorb,korb,jorb,iorb) = &
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state_av_act_2_rdm_ab_mo(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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!! BETA ACTIVE - ALPHA inactive
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA ACTIVE - BETA inactive
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA INACTIVE - BETA INACTIVE
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!!
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do j = 1, n_inact_orb
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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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! alph beta alph beta
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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
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enddo
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enddo
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!!!!!!!!!!!!
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!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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!!!!!!!!!!!! CAN BE USED
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if (.not.no_core_density)then
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!! BETA ACTIVE - ALPHA CORE
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,iorb) = one_e_dm_mo_beta_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA ACTIVE - BETA CORE
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_ab_mo(jorb,korb,iorb,korb) = one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA CORE - BETA CORE
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!!
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do j = 1, n_core_orb
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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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! alph beta alph beta
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state_av_full_occ_2_rdm_ab_mo(korb,jorb,korb,jorb) = 1.D0
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_aa_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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implicit none
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state_av_full_occ_2_rdm_aa_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_aa_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/alpha electrons
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!
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! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,alpha} a^{\dagger}_{j,alpha} a_{l,alpha} a_{k,alpha} |Psi_{istate}>
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)/2
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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!! PURE ACTIVE PART ALPHA-ALPHA
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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state_av_full_occ_2_rdm_aa_mo(lorb,korb,jorb,iorb) = &
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state_av_act_2_rdm_aa_mo(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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!! ALPHA ACTIVE - ALPHA inactive
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA INACTIVE - ALPHA INACTIVE
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do j = 1, n_inact_orb
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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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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
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enddo
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enddo
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!!!!!!!!!!
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!!!!!!!!!! if "no_core_density" then you don't put the core part
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!!!!!!!!!! CAN BE USED
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if (.not.no_core_density)then
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!! ALPHA ACTIVE - ALPHA CORE
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_aa_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! ALPHA CORE - ALPHA CORE
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do j = 1, n_core_orb
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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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state_av_full_occ_2_rdm_aa_mo(korb,jorb,korb,jorb) += 0.5d0
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state_av_full_occ_2_rdm_aa_mo(korb,jorb,jorb,korb) -= 0.5d0
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_bb_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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implicit none
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state_av_full_occ_2_rdm_bb_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
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!
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! = \sum_{istate} w(istate) * <Psi_{istate}| a^{\dagger}_{i,beta} a^{\dagger}_{j,beta} a_{l,beta} a_{k,beta} |Psi_{istate}>
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)/2
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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!! PURE ACTIVE PART beta-beta
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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state_av_full_occ_2_rdm_bb_mo(lorb,korb,jorb,iorb) = &
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state_av_act_2_rdm_bb_mo(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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!! beta ACTIVE - beta inactive
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!!
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! beta INACTIVE - beta INACTIVE
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do j = 1, n_inact_orb
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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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state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
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state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
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enddo
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enddo
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!!!!!!!!!!!!
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!!!!!!!!!!!! if "no_core_density" then you don't put the core part
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!!!!!!!!!!!! CAN BE USED
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if (.not.no_core_density)then
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!! beta ACTIVE - beta CORE
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_bb_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_bb_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_bb_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! beta CORE - beta CORE
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do j = 1, n_core_orb
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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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state_av_full_occ_2_rdm_bb_mo(korb,jorb,korb,jorb) += 0.5d0
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state_av_full_occ_2_rdm_bb_mo(korb,jorb,jorb,korb) -= 0.5d0
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enddo
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, state_av_full_occ_2_rdm_spin_trace_mo, (n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb,n_core_inact_act_orb)]
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implicit none
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state_av_full_occ_2_rdm_spin_trace_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb
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BEGIN_DOC
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! state_av_full_occ_2_rdm_bb_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta/beta electrons
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!
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! = \sum_{istate} w(istate) * \sum_{sigma,sigma'} <Psi_{istate}| a^{\dagger}_{i,sigma} a^{\dagger'}_{j,sigma} a_{l,sigma'} a_{k,sigma} |Psi_{istate}>
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!
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
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!
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! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
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!
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! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
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!
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! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
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END_DOC
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!!!!!!!!!!!!!!!!
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!!!!!!!!!!!!!!!!
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!! PURE ACTIVE PART SPIN-TRACE
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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do k = 1, n_act_orb
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korb = list_act(k)
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do l = 1, n_act_orb
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lorb = list_act(l)
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state_av_full_occ_2_rdm_spin_trace_mo(lorb,korb,jorb,iorb) += &
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state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
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enddo
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enddo
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enddo
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enddo
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!!!!!!!!!!!!!!!!
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!!!!!!!!!!!!!!!!
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!!!!! BETA-BETA !!!!!
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!! beta ACTIVE - beta inactive
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_act_orb
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jorb = list_act(j)
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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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state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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! 1 2 1 2 : EXCHANGE TERM
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state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
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enddo
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enddo
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enddo
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!! beta INACTIVE - beta INACTIVE
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do j = 1, n_inact_orb
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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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state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
|
|
enddo
|
|
enddo
|
|
if (.not.no_core_density)then
|
|
!! beta ACTIVE - beta CORE
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
! 1 2 1 2 : DIRECT TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!! beta CORE - beta CORE
|
|
do j = 1, n_core_orb
|
|
jorb = list_core(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
!!!!!!!!!!!!!!!!
|
|
!!!!! ALPHA-ALPHA !!!!!
|
|
!! ALPHA ACTIVE - ALPHA inactive
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
do k = 1, n_inact_orb
|
|
korb = list_inact(k)
|
|
! 1 2 1 2 : DIRECT TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!! ALPHA INACTIVE - ALPHA INACTIVE
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
do k = 1, n_inact_orb
|
|
korb = list_inact(k)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
|
|
enddo
|
|
enddo
|
|
if (.not.no_core_density)then
|
|
!! ALPHA ACTIVE - ALPHA CORE
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
! 1 2 1 2 : DIRECT TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
! 1 2 1 2 : EXCHANGE TERM
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,korb,iorb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,iorb,korb) += -0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!! ALPHA CORE - ALPHA CORE
|
|
do j = 1, n_core_orb
|
|
jorb = list_core(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5d0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,jorb,korb) -= 0.5d0
|
|
enddo
|
|
enddo
|
|
endif
|
|
|
|
!!!!!!!!!!!!!!!!
|
|
!!!!!!!!!!!!!!!!
|
|
!!!!! ALPHA-BETA + BETA-ALPHA !!!!!
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
do k = 1, n_inact_orb
|
|
korb = list_inact(k)
|
|
! ALPHA INACTIVE - BETA ACTIVE
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
! beta alph beta alph
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
! BETA INACTIVE - ALPHA ACTIVE
|
|
! beta alph beta alpha
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5d0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!! ALPHA INACTIVE - BETA INACTIVE
|
|
do j = 1, n_inact_orb
|
|
jorb = list_inact(j)
|
|
do k = 1, n_inact_orb
|
|
korb = list_inact(k)
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
|
|
enddo
|
|
enddo
|
|
|
|
!!!!!!!!!!!!
|
|
!!!!!!!!!!!! if "no_core_density" then you don't put the core part
|
|
!!!!!!!!!!!! CAN BE USED
|
|
if (.not.no_core_density)then
|
|
do i = 1, n_act_orb
|
|
iorb = list_act(i)
|
|
do j = 1, n_act_orb
|
|
jorb = list_act(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
!! BETA ACTIVE - ALPHA CORE
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
! beta alph beta alph
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_beta_average(jorb,iorb)
|
|
!! ALPHA ACTIVE - BETA CORE
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,iorb,korb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
! beta alph beta alph
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,iorb) += 0.5D0 * one_e_dm_mo_alpha_average(jorb,iorb)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!! ALPHA CORE - BETA CORE
|
|
do j = 1, n_core_orb
|
|
jorb = list_core(j)
|
|
do k = 1, n_core_orb
|
|
korb = list_core(k)
|
|
! alph beta alph beta
|
|
state_av_full_occ_2_rdm_spin_trace_mo(korb,jorb,korb,jorb) += 0.5D0
|
|
state_av_full_occ_2_rdm_spin_trace_mo(jorb,korb,jorb,korb) += 0.5D0
|
|
enddo
|
|
enddo
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|