Merge branch 'master' into master

plugins/mrcepa0/energy.irp.f

@@ -13,6 +13,8 @@ BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ]
  END_DOC
  if (initialize_mrcc_E0_denominator) then
   mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states)
+! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
+! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
   call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
  else
    mrcc_E0_denominator = -huge(1.d0)

plugins/mrcepa0/ezfio_interface.irp.f

@@ -0,0 +1,80 @@
+! DO NOT MODIFY BY HAND
+! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
+! from file /home/garniron/quantum_package/src/mrcepa0/EZFIO.cfg
+
+
+BEGIN_PROVIDER [ logical, perturbative_triples  ]
+  implicit none
+  BEGIN_DOC
+! Compute perturbative contribution of the Triples
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcepa0_perturbative_triples(has)
+  if (has) then
+    call ezfio_get_mrcepa0_perturbative_triples(perturbative_triples)
+  else
+    print *, 'mrcepa0/perturbative_triples not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, thresh_dressed_ci  ]
+  implicit none
+  BEGIN_DOC
+! Threshold on the convergence of the dressed CI energy
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcepa0_thresh_dressed_ci(has)
+  if (has) then
+    call ezfio_get_mrcepa0_thresh_dressed_ci(thresh_dressed_ci)
+  else
+    print *, 'mrcepa0/thresh_dressed_ci not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, n_it_max_dressed_ci  ]
+  implicit none
+  BEGIN_DOC
+! Maximum number of dressed CI iterations
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcepa0_n_it_max_dressed_ci(has)
+  if (has) then
+    call ezfio_get_mrcepa0_n_it_max_dressed_ci(n_it_max_dressed_ci)
+  else
+    print *, 'mrcepa0/n_it_max_dressed_ci not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, lambda_type  ]
+  implicit none
+  BEGIN_DOC
+! lambda type
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  
+  call ezfio_has_mrcepa0_lambda_type(has)
+  if (has) then
+    call ezfio_get_mrcepa0_lambda_type(lambda_type)
+  else
+    print *, 'mrcepa0/lambda_type not found in EZFIO file'
+    stop 1
+  endif
+
+END_PROVIDER

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -11,6 +11,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
   implicit none
   
   character(len=64000)           :: task
+
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
   integer, external              :: omp_get_thread_num
   double precision, intent(in)   :: relative_error, E
@@ -40,6 +41,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
   print *, ' Samples        Energy         Stat. Error         Seconds      '
   print *, '========== ================= ================= ================='
   
+
   call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'mrcc')
   
   integer, external              :: zmq_put_psi
@@ -63,7 +65,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
 !  do i=1,comb_teeth
 !    print *, "TOOTH", first_det_of_teeth(i+1) - first_det_of_teeth(i)
 !  end do
-  
+
   integer(ZMQ_PTR), external     :: new_zmq_to_qp_run_socket
   integer                        :: ipos
   ipos=1
@@ -75,6 +77,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
         if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
           stop 'Unable to add task to task server'
         endif
+
         ipos=1
       endif
     else
@@ -105,6 +108,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
   i = omp_get_thread_num()
   if (i==0) then
     call mrcc_collector(zmq_socket_pull,E(mrcc_stoch_istate), relative_error, delta, delta_s2, mrcc)
+
   else
     call mrcc_slave_inproc(i)
   endif
@@ -123,14 +127,18 @@ subroutine mrcc_slave_inproc(i)
 end
 
 
+
 subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, mrcc)
+
   use dress_types
   use f77_zmq
   use bitmasks
   implicit none
 
   
+
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
+
   double precision, intent(in) :: relative_error, E
   double precision, intent(out)  :: mrcc(N_states)
   double precision, allocatable  :: cp(:,:,:,:)
@@ -236,11 +244,13 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
       end if
     end do
 
+
     integer, external :: zmq_delete_tasks
     if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,ntask,more) == -1) then
         stop 'Unable to delete tasks'
     endif
 
+
     time = omp_get_wtime()
     
     
@@ -262,6 +272,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
       !!!!!!!!!!!!
       double precision :: su, su2, eqt, avg, E0, val
       integer, external :: zmq_abort
+
       su = 0d0
       su2 = 0d0
       
@@ -284,6 +295,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)  .or. total_computed == N_det_generators) then
         ! Termination
         !print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
+
 !        print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
         if (zmq_abort(zmq_to_qp_run_socket) == -1) then
           call sleep(1)
@@ -296,6 +308,7 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
         if (cur_cp > old_cur_cp) then
           old_cur_cp = cur_cp
 !          print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
+
           !print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
         endif
       endif
@@ -326,6 +339,8 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
   mrcc(1) = E
   
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+
+  call end_zmq_pull_socket(zmq_socket_pull)
 end subroutine
 
 

plugins/mrcepa0/mrcepa0_general.irp.f

@@ -47,6 +47,10 @@ subroutine run(N_st,energy)
       enddo
       call diagonalize_ci_dressed(lambda)
       E_new = mrcc_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
+
+!  if (.true.) then
+!    provide delta_ij_mrcc_pouet
+!  endif
       delta_E = (E_new - E_old)/dble(N_states)
       print *,  ''
       call write_double(6,thresh_mrcc,"thresh_mrcc")