Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit b8cd5815bce14c9b880e3c5ea3d5fc2652f5955c
+Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

src/dft_utils_func/rho_ab_to_rho_tot.irp.f

@@ -66,10 +66,27 @@ subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b)
  END_DOC
  double precision, intent(in)  :: v_rho_o,v_rho_c
  double precision, intent(out) :: v_rho_a,v_rho_b
+! print*,'in v_rho_oc_to_v_rho_ab'
+! print*, v_rho_c , v_rho_o
  v_rho_a = v_rho_c + v_rho_o
  v_rho_b = v_rho_c - v_rho_o
 end
 
+subroutine v_grad_rho_ab_to_v_grad_rho_oc(v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b,v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c)
+ implicit none
+ double precision, intent(in) :: v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b
+ double precision, intent(out)  :: v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c
+ BEGIN_DOC
+! convert  (v_grad_rho_a_2, v_grad_rho_b_2, v_grad_rho_a.grad_rho_b) 
+!
+! to       (v_grad_rho_c_2, v_grad_rho_o_2, v_grad_rho_o.grad_rho_c) 
+!
+! rho_c = total density, rho_o spin density
+ END_DOC
+ v_grad_rho_c_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 + v_grad_rho_a_b)
+ v_grad_rho_o_2 = 0.25d0 * (v_grad_rho_a_2 + v_grad_rho_b_2 - v_grad_rho_a_b)
+ v_grad_rho_o_c = 0.25d0 * (2d0 * v_grad_rho_a_2 - 2d0 * v_grad_rho_b_2    )
+end
 
 
 subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b)
@@ -88,21 +105,3 @@ subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_r
  v_grad_rho_a_b = -2d0 * v_grad_rho_o_2 + 2d0 * v_grad_rho_c_2
 end
 
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-

src/dft_utils_in_r/dm_in_r.irp.f

@@ -45,6 +45,8 @@
    call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b,  dm_a_grad, dm_b_grad, aos_array, grad_aos_array)
 
    ! alpha/beta density 
+   dm_a(istate) = max(dm_a(istate),1.d-12)
+   dm_b(istate) = max(dm_b(istate),1.d-12)
    one_e_dm_and_grad_alpha_in_r(4,i,istate)  =  dm_a(istate)
    one_e_dm_and_grad_beta_in_r(4,i,istate)   =  dm_b(istate)
 
@@ -80,6 +82,7 @@
   enddo
  enddo
  !$OMP END PARALLEL DO
+ print*,'density and gradients provided'
 
 END_PROVIDER
 

src/tc_bi_ortho/slater_tc_opt_diag.irp.f

@@ -16,7 +16,7 @@
  else
   ref_tc_energy_3e = 0.d0
  endif
- ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e
+ ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
  END_PROVIDER 
 
 subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)

src/two_body_rdm/example.irp.f

@@ -17,6 +17,7 @@ subroutine routine_active_only
  double precision :: wee_ab_st_av, rdm_ab_st_av
  double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
  double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
+ double precision :: accu_aa, accu_bb, accu_ab, accu_tot
 
  wee_ab  = 0.d0
  wee_bb  = 0.d0
@@ -64,14 +65,23 @@ subroutine routine_active_only
  do istate = 1, N_states
    !! PURE ACTIVE PART 
    !! 
+   accu_aa  = 0.d0
+   accu_bb  = 0.d0
+   accu_ab  = 0.d0
+   accu_tot = 0.d0
    do i = 1, n_act_orb
     iorb = list_act(i)
     do j = 1, n_act_orb
      jorb = list_act(j)
+     accu_bb += act_2_rdm_bb_mo(j,i,j,i,1)
+     accu_aa += act_2_rdm_aa_mo(j,i,j,i,1)
+     accu_ab += act_2_rdm_ab_mo(j,i,j,i,1)
+     accu_tot += act_2_rdm_spin_trace_mo(j,i,j,i,1)
      do k = 1, n_act_orb
       korb = list_act(k)
       do l = 1, n_act_orb
        lorb = list_act(l)
+       !                               1 2 1 2                                   2 1 2 1
        if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
         print*,'Error in act_2_rdm_spin_trace_mo'
         print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
@@ -79,6 +89,7 @@ subroutine routine_active_only
         print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
        endif
 
+      !                                1 2 1 2                                   1 2 1 2 
        if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
         print*,'Error in act_2_rdm_spin_trace_mo'
         print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
@@ -131,6 +142,15 @@ subroutine routine_active_only
    print*,'wee_tot                 = ',wee_tot(istate)
    print*,'Full energy '
    print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
+   print*,'--------------------------'
+   print*,'accu_aa       = ',accu_aa
+   print*,'N_a (N_a-1)/2 = ', elec_alpha_num*(elec_alpha_num-1)*0.5
+   print*,'accu_bb       = ',accu_bb
+   print*,'N_b (N_b-1)/2 = ', elec_beta_num*(elec_beta_num-1)*0.5
+   print*,'accu_ab       = ',accu_ab
+   print*,'N_a N_b       = ', elec_beta_num*elec_alpha_num
+   print*,'accu_tot      = ',accu_tot
+   print*,'Ne(Ne-1)/2    = ',(elec_num-1)*elec_num * 0.5
   enddo
  wee_aa_st_av  = 0.d0
  wee_bb_st_av  = 0.d0