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Merge branch 'dev' into csf
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commit
4aeb0a5f17
@ -38,7 +38,7 @@ subroutine update_pt2_and_variance_weights(pt2_data, N_st)
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avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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dt = 2.d0 !* selection_factor
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dt = 8.d0 !* selection_factor
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do k=1,N_st
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do k=1,N_st
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element = exp(dt*(pt2(k)/avg - 1.d0))
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element = exp(dt*(pt2(k)/avg - 1.d0))
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element = min(2.0d0 , element)
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element = min(2.0d0 , element)
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@ -674,6 +674,19 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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! of $\alpha$ and $\beta$ determinants
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! of $\alpha$ and $\beta$ determinants
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END_DOC
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END_DOC
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logical, intent(in) :: truncate
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logical, intent(in) :: truncate
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call generate_all_alpha_beta_det_products
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call update_wf_of_psi_bilinear_matrix(truncate)
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end
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subroutine update_wf_of_psi_bilinear_matrix(truncate)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Updates a wave function when psi_bilinear_matrix was modified
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END_DOC
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logical, intent(in) :: truncate
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integer :: i,j,k
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integer :: i,j,k
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integer(bit_kind) :: tmp_det(N_int,2)
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integer(bit_kind) :: tmp_det(N_int,2)
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integer :: idx
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integer :: idx
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@ -681,7 +694,6 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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double precision :: norm(N_states)
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double precision :: norm(N_states)
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PROVIDE psi_bilinear_matrix
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PROVIDE psi_bilinear_matrix
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call generate_all_alpha_beta_det_products
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norm = 0.d0
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norm = 0.d0
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PARALLEL DO DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,k,idx,tmp_det) &
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!$OMP PRIVATE(i,j,k,idx,tmp_det) &
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@ -717,7 +729,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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enddo
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enddo
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psi_det = psi_det_sorted_bit
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psi_det = psi_det_sorted_bit
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psi_coef = psi_coef_sorted_bit
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psi_coef = psi_coef_sorted_bit
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TOUCH psi_det psi_coef
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TOUCH psi_det psi_coef N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
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psi_det = psi_det_sorted
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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psi_coef = psi_coef_sorted
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norm(1) = 0.d0
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norm(1) = 0.d0
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@ -733,7 +745,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
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endif
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endif
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enddo
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enddo
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N_det = min(i,N_det)
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N_det = min(i,N_det)
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SOFT_TOUCH psi_det psi_coef N_det
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SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_beta_unique psi_det_alpha_unique
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end
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end
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@ -773,7 +785,7 @@ subroutine generate_all_alpha_beta_det_products
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deallocate(tmp_det)
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deallocate(tmp_det)
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call copy_H_apply_buffer_to_wf
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call copy_H_apply_buffer_to_wf
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SOFT_TOUCH psi_det psi_coef N_det
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SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_alpha_unique psi_det_beta_unique
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end
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end
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530
src/two_body_rdm/two_e_dm_mo.irp.f
Normal file
530
src/two_body_rdm/two_e_dm_mo.irp.f
Normal file
@ -0,0 +1,530 @@
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BEGIN_PROVIDER [double precision, two_e_dm_ab_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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implicit none
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two_e_dm_ab_mo = 0.d0
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integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
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BEGIN_DOC
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! two_e_dm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons
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!
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! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \beta} a_{l \beta} a_{k \alpha} |Psi>
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!
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! WHERE ALL ORBITALS (i,j,k,l) BELONG 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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! two_e_dm_ab_mo(i,j,k,l,istate) = 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 ARE SET TO ZERO
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END_DOC
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two_e_dm_ab_mo = 0.d0
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do istate = 1, N_states
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!! PURE ACTIVE PART ALPHA-BETA
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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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two_e_dm_ab_mo(lorb,korb,jorb,iorb,istate) = act_2_rdm_ab_mo(l,k,j,i,istate)
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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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two_e_dm_ab_mo(korb,jorb,korb,iorb,istate) = 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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!! 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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two_e_dm_ab_mo(jorb,korb,iorb,korb,istate) = 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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!! 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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two_e_dm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
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enddo
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enddo
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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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two_e_dm_ab_mo(korb,jorb,korb,iorb,istate) = 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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!! 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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two_e_dm_ab_mo(jorb,korb,iorb,korb,istate) = 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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!! 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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two_e_dm_ab_mo(korb,jorb,korb,jorb,istate) = 1.D0
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, two_e_dm_aa_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
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implicit none
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BEGIN_DOC
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|
! two_e_dm_aa_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/alpha electrons
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|
!
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|
! <Psi| a^{\dagger}_{i \alpha} a^{\dagger}_{j \alpha} a_{l \alpha} a_{k \alpha} |Psi>
|
||||||
|
!
|
||||||
|
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
|
!
|
||||||
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\alpha} * (N_{\alpha} - 1)/2
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||||
|
!
|
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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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|
two_e_dm_aa_mo = 0.d0
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|
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
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|
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|
do istate = 1, N_states
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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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|
two_e_dm_aa_mo(lorb,korb,jorb,iorb,istate) = &
|
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|
act_2_rdm_aa_mo(l,k,j,i,istate)
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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
|
||||||
|
!!
|
||||||
|
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)
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||||||
|
! 1 2 1 2 : DIRECT TERM
|
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|
two_e_dm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
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|
two_e_dm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
!! 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
|
||||||
|
two_e_dm_aa_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_aa_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_aa_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_aa_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_aa_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_aa_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, two_e_dm_bb_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
|
||||||
|
!
|
||||||
|
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||||
|
!
|
||||||
|
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
|
!
|
||||||
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{\beta} * (N_{\beta} - 1)/2
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||||
|
two_e_dm_bb_mo = 0.d0
|
||||||
|
|
||||||
|
do istate = 1, N_states
|
||||||
|
!! PURE ACTIVE PART beta-beta
|
||||||
|
!!
|
||||||
|
do i = 1, n_act_orb
|
||||||
|
iorb = list_act(i)
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
jorb = list_act(j)
|
||||||
|
do k = 1, n_act_orb
|
||||||
|
korb = list_act(k)
|
||||||
|
do l = 1, n_act_orb
|
||||||
|
lorb = list_act(l)
|
||||||
|
two_e_dm_bb_mo(lorb,korb,jorb,iorb,istate) = &
|
||||||
|
act_2_rdm_bb_mo(l,k,j,i,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!! beta ACTIVE - beta 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
|
||||||
|
two_e_dm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!! beta INACTIVE - beta INACTIVE
|
||||||
|
do j = 1, n_inact_orb
|
||||||
|
jorb = list_inact(j)
|
||||||
|
do k = 1, n_inact_orb
|
||||||
|
korb = list_inact(k)
|
||||||
|
two_e_dm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!! 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
|
||||||
|
two_e_dm_bb_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_bb_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_bb_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_bb_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_bb_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_bb_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
|
||||||
|
!
|
||||||
|
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||||
|
!
|
||||||
|
! WHERE ALL ORBITALS (i,j,k,l) BELONGS TO ALL OCCUPIED ORBITALS : core, inactive and active
|
||||||
|
!
|
||||||
|
! THE NORMALIZATION (i.e. sum of diagonal elements) IS SET TO N_{elec} * (N_{elec} - 1)/2
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act"
|
||||||
|
!
|
||||||
|
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO is set to zero
|
||||||
|
! The two-electron energy of each state can be computed as:
|
||||||
|
!
|
||||||
|
! \sum_{i,j,k,l = 1, n_core_inact_act_orb} two_e_dm_mo(i,j,k,l,istate) * < ii jj | kk ll >
|
||||||
|
!
|
||||||
|
! with ii = list_core_inact_act(i), jj = list_core_inact_act(j), kk = list_core_inact_act(k), ll = list_core_inact_act(l)
|
||||||
|
END_DOC
|
||||||
|
two_e_dm_mo = 0.d0
|
||||||
|
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||||
|
|
||||||
|
do istate = 1, N_states
|
||||||
|
!!!!!!!!!!!!!!!!
|
||||||
|
!!!!!!!!!!!!!!!!
|
||||||
|
!! PURE ACTIVE PART SPIN-TRACE
|
||||||
|
do i = 1, n_act_orb
|
||||||
|
iorb = list_act(i)
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
jorb = list_act(j)
|
||||||
|
do k = 1, n_act_orb
|
||||||
|
korb = list_act(k)
|
||||||
|
do l = 1, n_act_orb
|
||||||
|
lorb = list_act(l)
|
||||||
|
two_e_dm_mo(lorb,korb,jorb,iorb,istate) += &
|
||||||
|
act_2_rdm_spin_trace_mo(l,k,j,i,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!!!!!!!!!!!!!!!!
|
||||||
|
!!!!!!!!!!!!!!!!
|
||||||
|
!!!!! BETA-BETA !!!!!
|
||||||
|
!! beta ACTIVE - beta 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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!! beta INACTIVE - beta INACTIVE
|
||||||
|
do j = 1, n_inact_orb
|
||||||
|
jorb = list_inact(j)
|
||||||
|
do k = 1, n_inact_orb
|
||||||
|
korb = list_inact(k)
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_mo(korb,jorb,jorb,korb,istate) -= 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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_mo(korb,jorb,jorb,korb,istate) -= 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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! 1 2 1 2 : EXCHANGE TERM
|
||||||
|
two_e_dm_mo(jorb,korb,korb,iorb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
two_e_dm_mo(korb,jorb,iorb,korb,istate) += -0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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)
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5d0
|
||||||
|
two_e_dm_mo(korb,jorb,jorb,korb,istate) -= 0.5d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!!!!! 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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! beta alph beta alph
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! BETA INACTIVE - ALPHA ACTIVE
|
||||||
|
! beta alph beta alpha
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! alph beta alph beta
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5d0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5D0
|
||||||
|
two_e_dm_mo(jorb,korb,jorb,korb,istate) += 0.5D0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
! beta alph beta alph
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_beta(jorb,iorb,istate)
|
||||||
|
!! ALPHA ACTIVE - BETA CORE
|
||||||
|
! alph beta alph beta
|
||||||
|
two_e_dm_mo(jorb,korb,iorb,korb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
! beta alph beta alph
|
||||||
|
two_e_dm_mo(korb,jorb,korb,iorb,istate) += 0.5D0 * one_e_dm_mo_alpha(jorb,iorb,istate)
|
||||||
|
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
|
||||||
|
two_e_dm_mo(korb,jorb,korb,jorb,istate) += 0.5D0
|
||||||
|
two_e_dm_mo(jorb,korb,jorb,korb,istate) += 0.5D0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
two_e_dm_mo(:,:,:,:,:) = two_e_dm_mo(:,:,:,:,:) * 2.d0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
Loading…
Reference in New Issue
Block a user