134 lines
5.4 KiB
Fortran
134 lines
5.4 KiB
Fortran
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_generators_restart, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_generators_restart, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, norm_generators_restart]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix for the generators restart
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END_DOC
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integer :: j,k,l,m
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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 :: exc(0:2,2,2),n_occ_alpha
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double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
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integer :: degree_respect_to_HF_k
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integer :: degree_respect_to_HF_l,index_ref_generators_restart
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double precision :: inv_coef_ref_generators_restart
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integer :: i
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do i = 1, N_det_generators_restart
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! Find the reference determinant for intermediate normalization
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call get_excitation_degree(ref_generators_restart,psi_det_generators_restart(1,1,i),degree,N_int)
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if(degree == 0)then
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index_ref_generators_restart = i
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inv_coef_ref_generators_restart = 1.d0/psi_coef_generators_restart(i,1)
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exit
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endif
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enddo
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norm_generators_restart = 0.d0
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do i = 1, N_det_generators_restart
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psi_coef_generators_restart(i,1) = psi_coef_generators_restart(i,1) * inv_coef_ref_generators_restart
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norm_generators_restart += psi_coef_generators_restart(i,1)**2
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enddo
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one_body_dm_mo_alpha_generators_restart = 0.d0
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one_body_dm_mo_beta_generators_restart = 0.d0
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
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!$OMP tmp_a, tmp_b, n_occ_alpha)&
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!$OMP SHARED(psi_det_generators_restart,psi_coef_generators_restart,N_int,elec_alpha_num,&
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!$OMP elec_beta_num,one_body_dm_mo_alpha_generators_restart,one_body_dm_mo_beta_generators_restart,N_det_generators_restart,mo_tot_num_align,&
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!$OMP mo_tot_num,N_states, state_average_weight)
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allocate(tmp_a(mo_tot_num_align,mo_tot_num), tmp_b(mo_tot_num_align,mo_tot_num) )
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tmp_a = 0.d0
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tmp_b = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do k=1,N_det_generators_restart
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call bitstring_to_list(psi_det_generators_restart(1,1,k), occ(1,1), n_occ_alpha, N_int)
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call bitstring_to_list(psi_det_generators_restart(1,2,k), occ(1,2), n_occ_alpha, N_int)
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do m=1,N_states
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ck = psi_coef_generators_restart(k,m)*psi_coef_generators_restart(k,m) * state_average_weight(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) += ck
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enddo
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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) += ck
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enddo
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enddo
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do l=1,k-1
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call get_excitation_degree(psi_det_generators_restart(1,1,k),psi_det_generators_restart(1,1,l),degree,N_int)
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if (degree /= 1) then
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cycle
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endif
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call get_mono_excitation(psi_det_generators_restart(1,1,k),psi_det_generators_restart(1,1,l),exc,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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do m=1,N_states
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ckl = psi_coef_generators_restart(k,m) * psi_coef_generators_restart(l,m) * phase * state_average_weight(m)
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if (s1==1) then
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tmp_a(h1,p1) += ckl
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tmp_a(p1,h1) += ckl
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else
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tmp_b(h1,p1) += ckl
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tmp_b(p1,h1) += ckl
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endif
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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one_body_dm_mo_alpha_generators_restart = one_body_dm_mo_alpha_generators_restart + tmp_a
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!$OMP END CRITICAL
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!$OMP CRITICAL
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one_body_dm_mo_beta_generators_restart = one_body_dm_mo_beta_generators_restart + tmp_b
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!$OMP END CRITICAL
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deallocate(tmp_a,tmp_b)
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!$OMP BARRIER
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!$OMP END PARALLEL
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do i = 1, mo_tot_num
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print*,'DM restat',i,one_body_dm_mo_beta_generators_restart(i,i) + one_body_dm_mo_alpha_generators_restart(i,i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_dm_mo_generators_restart, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! One-body density matrix for the generators_restart
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END_DOC
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one_body_dm_mo_generators_restart = one_body_dm_mo_alpha_generators_restart + one_body_dm_mo_beta_generators_restart
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_spin_density_mo_generators_restart, (mo_tot_num_align,mo_tot_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_body_spin_density_mo_generators_restart = one_body_dm_mo_alpha_generators_restart - one_body_dm_mo_beta_generators_restart
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_osoci, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_osoci, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix that will be used for the OSOCI approach
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END_DOC
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha_1h1p, (mo_tot_num_align,mo_tot_num) ]
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&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_1h1p, (mo_tot_num_align,mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Alpha and beta one-body density matrix that will be used for the 1h1p approach
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END_DOC
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END_PROVIDER
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