Merge branch 'master' of https://github.com/scemama/quantum_package

plugins/Full_CI_ZMQ/fci_routines.irp.f

@@ -42,9 +42,13 @@ subroutine ZMQ_selection(N_in, pt2)
       endif
   !$OMP END PARALLEL
   call end_parallel_job(zmq_to_qp_run_socket, 'selection') 
+  do i=1,N_states
+      print *, 'E+PT2(', i, ') = ', ci_electronic_energy(i) + pt2(i)
+  enddo
   if (N_in > 0) then
     call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
     call copy_H_apply_buffer_to_wf()
+    call save_wavefunction
   endif
 end subroutine
 

plugins/Full_CI_ZMQ/pt2_stoch.irp.f

@@ -28,7 +28,7 @@ subroutine run
   
   threshold_selectors = 1.d0
   threshold_generators = 1d0 
-  relative_error = 1.d-3
+  relative_error = 1.d-6
   call ZMQ_pt2(pt2, relative_error)
   print *,  'Final step'
   print *,  'N_det    = ', N_det

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -158,7 +158,8 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
   integer, allocatable :: task_id(:)
   integer :: done, Nindex
   integer, allocatable :: index(:)
-  double precision :: time, time0, timeLast
+  double precision, save :: time0 = -1.d0
+  double precision :: time, timeLast
   double precision, external :: omp_get_wtime
   integer :: tooth, firstTBDcomb, orgTBDcomb
   integer, allocatable :: parts_to_get(:)
@@ -181,7 +182,9 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
   zmq_socket_pull = new_zmq_pull_socket()
   allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det), index(N_det))
   more = 1
+  if (time0 < 0.d0) then
       time0 = omp_get_wtime()
+  endif
   timeLast = time0
   
   print *, 'N_deterministic = ', first_det_of_teeth(1)-1

plugins/Full_CI_ZMQ/target_pt2_ratio_zmq.irp.f

@@ -78,6 +78,9 @@ program fci_zmq
         Nmin = N_det
     else
         Nmax = N_det
+        psi_coef_ref = psi_coef
+        psi_det_ref  = psi_det
+        TOUCH psi_det psi_coef
     endif
     N_det = Nmin + (Nmax-Nmin)/2
     print *,  '-----'
@@ -85,6 +88,7 @@ program fci_zmq
     print *,  'Ratio           : ', ratio, '  ~  ', var_pt2_ratio
     print *,  'N_det     = ', N_det
     print *,  'E         = ', CI_energy(1)
+    call save_wavefunction
   enddo
   call ZMQ_selection(0, pt2)
   print *,  '------'

plugins/mrcc_selected/ezfio_interface.irp.f

@@ -1,6 +1,6 @@
 ! DO NOT MODIFY BY HAND
 ! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
+! from file /ccc/work/cont003/gen1738/scemama/quantum_package/src/mrcc_selected/EZFIO.cfg
 
 
 BEGIN_PROVIDER [ double precision, thresh_dressed_ci  ]

src/Davidson/EZFIO.cfg

@@ -28,3 +28,9 @@ doc: If true, disk space is used to store the vectors
 default: False
 interface: ezfio,provider,ocaml
 
+[distributed_davidson]
+type: logical
+doc: If true, use the distributed algorithm
+default: False
+interface: ezfio,provider,ocaml
+

src/Davidson/diagonalization_hs2.irp.f

@@ -223,8 +223,11 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
       ! -----------------------------------------
       
        
-!      call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
+      if (distributed_davidson) then
+          call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
+      else
           call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
+      endif
       
       
       ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>

src/Integrals_Bielec/mo_bi_integrals.irp.f

@@ -35,6 +35,8 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_in_map ]
     call map_load_from_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
     print*, 'MO integrals provided'
     return
+  else
+    PROVIDE ao_bielec_integrals_in_map
   endif
   
   if(no_vvvv_integrals)then