diff --git a/src/two_body_rdm/all_states_full_2_rdm_prov.irp.f b/src/two_body_rdm/all_states_full_orb_prov.irp.f similarity index 100% rename from src/two_body_rdm/all_states_full_2_rdm_prov.irp.f rename to src/two_body_rdm/all_states_full_orb_prov.irp.f diff --git a/src/two_body_rdm/state_av_2rdm.irp.f b/src/two_body_rdm/state_av_2rdm.irp.f index e4a34abd..c8c625bc 100644 --- a/src/two_body_rdm/state_av_2rdm.irp.f +++ b/src/two_body_rdm/state_av_2rdm.irp.f @@ -1,9 +1,9 @@ - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_alpha_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + 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_openmp_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs +! state_av_act_two_rdm_alpha_alpha_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-alpha electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -11,20 +11,20 @@ integer :: ispin ! condition for alpha/beta spin ispin = 1 - state_av_act_two_rdm_openmp_alpha_alpha_mo = 0.D0 + state_av_act_two_rdm_alpha_alpha_mo = 0.D0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_alpha_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_two_rdm_state_av_openmp(state_av_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)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_openmp_alpha_alpha_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_two_rdm_alpha_alpha_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_beta_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + 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_openmp_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs +! state_av_act_two_rdm_beta_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for beta-beta electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -32,20 +32,20 @@ integer :: ispin ! condition for alpha/beta spin ispin = 2 - state_av_act_two_rdm_openmp_beta_beta_mo = 0.d0 + state_av_act_two_rdm_beta_beta_mo = 0.d0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_beta_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_two_rdm_state_av_openmp(state_av_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)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_openmp_beta_beta_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_two_rdm_beta_beta_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_alpha_beta_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + 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_openmp_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs +! state_av_act_two_rdm_alpha_beta_mo(i,j,k,l) = state average physicist two-body rdm restricted to the ACTIVE indices for alpha-beta electron pairs ! = END_DOC allocate(state_weights(N_states)) @@ -55,26 +55,26 @@ print*,'' print*,'' print*,'' - print*,'providint state_av_act_two_rdm_openmp_alpha_beta_mo ' + print*,'providint state_av_act_two_rdm_alpha_beta_mo ' ispin = 3 print*,'ispin = ',ispin - state_av_act_two_rdm_openmp_alpha_beta_mo = 0.d0 + state_av_act_two_rdm_alpha_beta_mo = 0.d0 call wall_time(wall_1) double precision :: wall_1, wall_2 - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_alpha_beta_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + call orb_range_two_rdm_state_av_openmp(state_av_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)) call wall_time(wall_2) - print*,'Wall time to provide state_av_act_two_rdm_openmp_alpha_beta_mo',wall_2 - wall_1 + print*,'Wall time to provide state_av_act_two_rdm_alpha_beta_mo',wall_2 - wall_1 END_PROVIDER - BEGIN_PROVIDER [double precision, state_av_act_two_rdm_openmp_spin_trace_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)] + 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_openmp_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices +! state_av_act_two_rdm_spin_trace_mo(i,j,k,l) = state average physicist spin trace two-body rdm restricted to the ACTIVE indices ! The active part of the two-electron energy can be computed as: ! -! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_openmp_spin_trace_mo(i,j,k,l) * < ii jj | kk ll > +! \sum_{i,j,k,l = 1, n_act_orb} state_av_act_two_rdm_spin_trace_mo(i,j,k,l) * < ii jj | kk ll > ! ! with ii = list_act(i), jj = list_act(j), kk = list_act(k), ll = list_act(l) END_DOC @@ -84,14 +84,14 @@ integer :: ispin ! condition for alpha/beta spin ispin = 4 - state_av_act_two_rdm_openmp_spin_trace_mo = 0.d0 + state_av_act_two_rdm_spin_trace_mo = 0.d0 integer :: i call wall_time(wall_1) double precision :: wall_1, wall_2 - print*,'providing state_av_act_two_rdm_openmp_spin_trace_mo ' - call orb_range_two_rdm_state_av_openmp(state_av_act_two_rdm_openmp_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1)) + print*,'providing state_av_act_two_rdm_spin_trace_mo ' + call orb_range_two_rdm_state_av_openmp(state_av_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)) call wall_time(wall_2) - print*,'Time to provide state_av_act_two_rdm_openmp_spin_trace_mo',wall_2 - wall_1 + print*,'Time to provide state_av_act_two_rdm_spin_trace_mo',wall_2 - wall_1 END_PROVIDER diff --git a/src/two_body_rdm/test_2_rdm.irp.f b/src/two_body_rdm/test_2_rdm.irp.f index fe010abe..620bb03d 100644 --- a/src/two_body_rdm/test_2_rdm.irp.f +++ b/src/two_body_rdm/test_2_rdm.irp.f @@ -42,10 +42,10 @@ subroutine routine_active_only vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map) - rdmab_omp = state_av_act_two_rdm_openmp_alpha_beta_mo(l,k,j,i) - rdmbb_omp = state_av_act_two_rdm_openmp_beta_beta_mo(l,k,j,i) - rdmaa_omp = state_av_act_two_rdm_openmp_alpha_alpha_mo(l,k,j,i) - rdmtot_omp = state_av_act_two_rdm_openmp_spin_trace_mo(l,k,j,i) + rdmab_omp = state_av_act_two_rdm_alpha_beta_mo(l,k,j,i) + rdmbb_omp = state_av_act_two_rdm_beta_beta_mo(l,k,j,i) + rdmaa_omp = state_av_act_two_rdm_alpha_alpha_mo(l,k,j,i) + rdmtot_omp = state_av_act_two_rdm_spin_trace_mo(l,k,j,i) rdmaa = all_states_act_two_rdm_alpha_alpha_mo(l,k,j,i,istate) rdmbb = all_states_act_two_rdm_beta_beta_mo(l,k,j,i,istate)