BEGIN_PROVIDER [double precision, 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(:) allocate(state_weights(N_states)) state_weights = 1.d0/dble(N_states) integer :: ispin ! condition for alpha/beta spin ispin = 1 act_two_rdm_alpha_alpha_mo = 0.D0 call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, 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(:) allocate(state_weights(N_states)) state_weights = 1.d0/dble(N_states) integer :: ispin ! condition for alpha/beta spin ispin = 2 act_two_rdm_beta_beta_mo = 0.d0 call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, 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(:) allocate(state_weights(N_states)) state_weights = 1.d0/dble(N_states) integer :: ispin ! condition for alpha/beta spin print*,'' print*,'' print*,'' print*,'providint act_two_rdm_alpha_beta_mo ' ispin = 3 print*,'ispin = ',ispin act_two_rdm_alpha_beta_mo = 0.d0 call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER BEGIN_PROVIDER [double precision, act_two_rdm_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] implicit none double precision, allocatable :: state_weights(:) allocate(state_weights(N_states)) state_weights = 1.d0/dble(N_states) integer :: ispin ! condition for alpha/beta spin ispin = 4 act_two_rdm_spin_trace_mo = 0.d0 call orb_range_two_rdm_dm_nstates_openmp(act_two_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) END_PROVIDER