BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC ! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha electrons ! ! ! ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" END_DOC allocate(state_weights(N_states)) state_weights = state_average_weight integer :: ispin ! condition for alpha/beta spin ispin = 1 state_av_act_two_rdm_alpha_alpha_mo = 0.D0 call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, state_av_act_two_rdm_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC ! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of beta electrons ! ! ! ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" END_DOC allocate(state_weights(N_states)) state_weights = state_average_weight integer :: ispin ! condition for alpha/beta spin ispin = 2 state_av_act_two_rdm_beta_beta_mo = 0.d0 call orb_range_two_rdm_state_av(state_av_act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, state_av_act_two_rdm_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) BEGIN_DOC ! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM of alpha/beta electrons ! ! ! ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" END_DOC allocate(state_weights(N_states)) state_weights = state_average_weight integer :: ispin ! condition for alpha/beta spin print*,'' print*,'' print*,'' print*,'providint state_av_act_two_rdm_alpha_beta_mo ' ispin = 3 print*,'ispin = ',ispin state_av_act_two_rdm_alpha_beta_mo = 0.d0 call orb_range_two_rdm_state_av(state_av_act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, state_av_act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none BEGIN_DOC ! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = STATE AVERAGE physicist notation for 2RDM ! ! \sum_{\sigma, \sigma'} ! ! !!!!! WARNING !!!!! ALL SLATER DETERMINANTS IN PSI_DET MUST BELONG TO AN ACTIVE SPACE DEFINED BY "list_act" END_DOC double precision, allocatable :: state_weights(:) allocate(state_weights(N_states)) state_weights = state_average_weight integer :: ispin ! condition for alpha/beta spin ispin = 4 state_av_act_two_rdm_spin_trace_mo = 0.d0 integer :: i double precision :: wall_0,wall_1 call wall_time(wall_0) print*,'providing the state average TWO-RDM ...' print*,'psi_det_size = ',psi_det_size print*,'N_det = ',N_det call orb_range_two_rdm_state_av(state_av_act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,list_act_reverse,state_weights,ispin,psi_coef,N_states,size(psi_coef,1)) call wall_time(wall_1) print*,'Time to provide the state average TWO-RDM',wall_1 - wall_0 END_PROVIDER