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https://github.com/QuantumPackage/qp2.git
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406 lines
12 KiB
Fortran
406 lines
12 KiB
Fortran
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BEGIN_PROVIDER [ double precision, one_e_dm_mo_alpha_average, (mo_num,mo_num) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta_average, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! $\alpha$ and $\beta$ one-body density matrix for each state
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END_DOC
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integer :: i
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one_e_dm_mo_alpha_average = 0.d0
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one_e_dm_mo_beta_average = 0.d0
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do i = 1,N_states
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one_e_dm_mo_alpha_average(:,:) += one_e_dm_mo_alpha(:,:,i) * state_average_weight(i)
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one_e_dm_mo_beta_average(:,:) += one_e_dm_mo_beta(:,:,i) * state_average_weight(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_mo_diff, (mo_num,mo_num,2:N_states) ]
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implicit none
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BEGIN_DOC
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! Difference of the one-body density matrix with respect to the ground state
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END_DOC
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integer :: i,j, istate
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do istate=2,N_states
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do j=1,mo_num
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do i=1,mo_num
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one_e_dm_mo_diff(i,j,istate) = &
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one_e_dm_mo_alpha(i,j,istate) - one_e_dm_mo_alpha(i,j,1) +&
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one_e_dm_mo_beta (i,j,istate) - one_e_dm_mo_beta (i,j,1)
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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, one_e_dm_mo_spin_index, (mo_num,mo_num,N_states,2) ]
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implicit none
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integer :: i,j,ispin,istate
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ispin = 1
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do istate = 1, N_states
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do j = 1, mo_num
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do i = 1, mo_num
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one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_alpha(i,j,istate)
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enddo
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enddo
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enddo
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ispin = 2
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do istate = 1, N_states
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do j = 1, mo_num
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do i = 1, mo_num
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one_e_dm_mo_spin_index(i,j,istate,ispin) = one_e_dm_mo_beta(i,j,istate)
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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, one_e_dm_dagger_mo_spin_index, (mo_num,mo_num,N_states,2) ]
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implicit none
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integer :: i,j,ispin,istate
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ispin = 1
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do istate = 1, N_states
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do j = 1, mo_num
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one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_alpha(j,j,istate)
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do i = j+1, mo_num
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one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate)
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one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_alpha(i,j,istate)
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enddo
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enddo
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enddo
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ispin = 2
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do istate = 1, N_states
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do j = 1, mo_num
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one_e_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_e_dm_mo_beta(j,j,istate)
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do i = j+1, mo_num
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one_e_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_e_dm_mo_beta(i,j,istate)
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one_e_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_e_dm_mo_beta(i,j,istate)
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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, one_e_dm_mo_alpha, (mo_num,mo_num,N_states) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_mo_beta, (mo_num,mo_num,N_states) ]
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implicit none
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BEGIN_DOC
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! $\alpha$ and $\beta$ one-body density matrix for each state
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END_DOC
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integer :: j,k,l,m,k_a,k_b
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integer :: occ(N_int*bit_kind_size,2)
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double precision :: ck, cl, ckl
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double precision :: phase
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integer :: h1,h2,p1,p2,s1,s2, degree
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integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
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integer :: exc(0:2,2),n_occ(2)
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double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:)
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integer :: krow, kcol, lrow, lcol
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PROVIDE psi_det
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one_e_dm_mo_alpha = 0.d0
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one_e_dm_mo_beta = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
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!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
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!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
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!$OMP elec_beta_num,one_e_dm_mo_alpha,one_e_dm_mo_beta,N_det,&
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!$OMP mo_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
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!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
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!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
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!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
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allocate(tmp_a(mo_num,mo_num,N_states), tmp_b(mo_num,mo_num,N_states) )
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tmp_a = 0.d0
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!$OMP DO SCHEDULE(dynamic,64)
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do k_a=1,N_det
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krow = psi_bilinear_matrix_rows(k_a)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_columns(k_a)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
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! Diagonal part
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! -------------
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call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
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do m=1,N_states
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ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,m)
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do l=1,elec_alpha_num
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j = occ(l,1)
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tmp_a(j,j,m) += ck
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enddo
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enddo
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if (k_a == N_det) cycle
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l = k_a+1
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lrow = psi_bilinear_matrix_rows(l)
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lcol = psi_bilinear_matrix_columns(l)
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! Fix beta determinant, loop over alphas
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do while ( lcol == kcol )
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tmp_det2(:) = psi_det_alpha_unique(:, lrow)
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call get_excitation_degree_spin(tmp_det(1,1),tmp_det2,degree,N_int)
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if (degree == 1) then
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exc = 0
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call get_mono_excitation_spin(tmp_det(1,1),tmp_det2,exc,phase,N_int)
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call decode_exc_spin(exc,h1,p1,h2,p2)
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do m=1,N_states
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ckl = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(l,m) * phase
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tmp_a(h1,p1,m) += ckl
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tmp_a(p1,h1,m) += ckl
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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lrow = psi_bilinear_matrix_rows(l)
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lcol = psi_bilinear_matrix_columns(l)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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one_e_dm_mo_alpha(:,:,:) = one_e_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_a)
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tmp_b = 0.d0
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!$OMP DO SCHEDULE(dynamic,64)
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do k_b=1,N_det
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krow = psi_bilinear_matrix_transp_rows(k_b)
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ASSERT (krow <= N_det_alpha_unique)
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kcol = psi_bilinear_matrix_transp_columns(k_b)
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ASSERT (kcol <= N_det_beta_unique)
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tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
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tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
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! Diagonal part
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! -------------
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call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
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do m=1,N_states
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ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,m)
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do l=1,elec_beta_num
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j = occ(l,2)
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tmp_b(j,j,m) += ck
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enddo
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enddo
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if (k_b == N_det) cycle
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l = k_b+1
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lrow = psi_bilinear_matrix_transp_rows(l)
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lcol = psi_bilinear_matrix_transp_columns(l)
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! Fix beta determinant, loop over alphas
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do while ( lrow == krow )
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tmp_det2(:) = psi_det_beta_unique(:, lcol)
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call get_excitation_degree_spin(tmp_det(1,2),tmp_det2,degree,N_int)
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if (degree == 1) then
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exc = 0
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call get_mono_excitation_spin(tmp_det(1,2),tmp_det2,exc,phase,N_int)
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call decode_exc_spin(exc,h1,p1,h2,p2)
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do m=1,N_states
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ckl = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(l,m) * phase
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tmp_b(h1,p1,m) += ckl
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tmp_b(p1,h1,m) += ckl
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enddo
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endif
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l = l+1
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if (l>N_det) exit
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lrow = psi_bilinear_matrix_transp_rows(l)
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lcol = psi_bilinear_matrix_transp_columns(l)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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one_e_dm_mo_beta(:,:,:) = one_e_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
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!$OMP END CRITICAL
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deallocate(tmp_b)
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!$OMP END PARALLEL
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_dm_mo, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! One-body density matrix
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END_DOC
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one_e_dm_mo = one_e_dm_mo_alpha_average + one_e_dm_mo_beta_average
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_spin_density_mo, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! $\rho(\alpha) - \rho(\beta)$
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END_DOC
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one_e_spin_density_mo = one_e_dm_mo_alpha_average - one_e_dm_mo_beta_average
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END_PROVIDER
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subroutine set_natural_mos
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implicit none
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BEGIN_DOC
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! Set natural orbitals, obtained by diagonalization of the one-body density matrix
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! in the |MO| basis
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END_DOC
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character*(64) :: label
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double precision, allocatable :: tmp(:,:)
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label = "Natural"
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call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
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soft_touch mo_occ
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end
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subroutine save_natural_mos
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implicit none
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BEGIN_DOC
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! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
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! the |MO| basis
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END_DOC
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call set_natural_mos
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call save_mos
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end
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BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weight of the states in the selection : $\frac{1}{c_0^2}$.
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END_DOC
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if (N_states > 1) then
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integer :: i
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double precision :: c
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do i=1,N_states
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c0_weight(i) = 1.d-31
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c = maxval(psi_coef(:,i) * psi_coef(:,i))
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c0_weight(i) = 1.d0/(c+1.d-20)
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enddo
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c = 1.d0/minval(c0_weight(:))
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do i=1,N_states
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c0_weight(i) = c0_weight(i) * c
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enddo
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else
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c0_weight = 1.d0
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weights in the state-average calculation of the density matrix
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END_DOC
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logical :: exists
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state_average_weight(:) = 1.d0
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if (used_weight == 0) then
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state_average_weight(:) = c0_weight(:)
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else if (used_weight == 1) then
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state_average_weight(:) = 1./N_states
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else
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call ezfio_has_determinants_state_average_weight(exists)
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if (exists) then
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call ezfio_get_determinants_state_average_weight(state_average_weight)
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endif
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endif
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state_average_weight(:) = state_average_weight(:)+1.d-31
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state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_e_spin_density_ao, (ao_num,ao_num) ]
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BEGIN_DOC
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! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$
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END_DOC
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implicit none
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integer :: i,j,k,l
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double precision :: dm_mo
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one_e_spin_density_ao = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, mo_num
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do j = 1, mo_num
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dm_mo = one_e_spin_density_mo(j,i)
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! if(dabs(dm_mo).le.1.d-10)cycle
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one_e_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
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enddo
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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, one_e_dm_ao_alpha, (ao_num,ao_num) ]
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&BEGIN_PROVIDER [ double precision, one_e_dm_ao_beta, (ao_num,ao_num) ]
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BEGIN_DOC
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! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
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END_DOC
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implicit none
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integer :: i,j,k,l
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double precision :: mo_alpha,mo_beta
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one_e_dm_ao_alpha = 0.d0
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one_e_dm_ao_beta = 0.d0
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do k = 1, ao_num
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do l = 1, ao_num
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do i = 1, mo_num
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do j = 1, mo_num
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mo_alpha = one_e_dm_mo_alpha_average(j,i)
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mo_beta = one_e_dm_mo_beta_average(j,i)
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! if(dabs(dm_mo).le.1.d-10)cycle
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one_e_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
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one_e_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
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enddo
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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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subroutine get_occupation_from_dets(istate,occupation)
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implicit none
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double precision, intent(out) :: occupation(mo_num)
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integer, intent(in) :: istate
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BEGIN_DOC
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! Returns the average occupation of the MOs
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END_DOC
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integer :: i,j, ispin
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integer :: list(N_int*bit_kind_size,2)
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integer :: n_elements(2)
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double precision :: c, norm_2
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ASSERT (istate > 0)
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ASSERT (istate <= N_states)
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occupation = 0.d0
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double precision, external :: u_dot_u
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norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det)
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do i=1,N_det
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c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2
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call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
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do ispin=1,2
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do j=1,n_elements(ispin)
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ASSERT ( list(j,ispin) < mo_num )
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occupation( list(j,ispin) ) += c
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enddo
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enddo
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enddo
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end
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