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

plugins/dress_zmq/dress_zmq_routines.irp.f

@@ -6,7 +6,7 @@ subroutine dress_zmq()
   threshold_generators = 1d0 
 
   read_wf = .True.
-  SOFT_TOUCH read_wf
+  SOFT_TOUCH read_wf threshold_generators threshold_selectors
   
   if (.True.) then
     integer :: i,j

plugins/dress_zmq/dressing.irp.f

@@ -102,9 +102,9 @@ BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
   !  else
   !    errr = 1d-4
   !  end if
-    relative_error = 1.d-2
+    relative_error = 1.d-3
 
-    call write_double(6,relative_error,"Convergence of the stochastic algorithm")
+    call write_double(6,relative_error,"Relative error for the stochastic algorithm")
     
     call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error), N_det_delta_ij)
     delta_ij_tmp(:,:,1) = del(:,:)

plugins/mrcepa0/EZFIO.cfg

@@ -18,7 +18,7 @@ interface: ezfio
 type: logical
 doc: Compute perturbative contribution of the Triples
 interface: ezfio,provider,ocaml
-default: false
+default: true
 
 [energy]
 type: double precision
@@ -35,5 +35,5 @@ default: 1.e-5
 type: Strictly_positive_int
 doc: Maximum number of dressed CI iterations
 interface: ezfio,provider,ocaml
-default: 10
+default: 30
 

plugins/mrcepa0/dressing.irp.f

@@ -470,7 +470,7 @@ END_PROVIDER
   
   double precision, allocatable  :: mrcc(:)
   double precision               :: E_CI_before!, relative_error
-  double precision, save :: target_error = 2d-2
+  double precision               :: target_error 
 
   allocate(mrcc(N_states))
 
@@ -482,11 +482,7 @@ END_PROVIDER
   E_CI_before = mrcc_E0_denominator(1) + nuclear_repulsion
   threshold_selectors = 1.d0
   threshold_generators = 1d0 
-  if(target_error /= 0d0) then
-    target_error = target_error * 0.5d0 ! (-mrcc_E0_denominator(1) + mrcc_previous_E(1)) / 1d1
-  else
-    target_error = -1d-4
-  end if
+  target_error = thresh_dressed_ci * 5.d-2
   call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
 
   mrcc_previous_E(:) = mrcc_E0_denominator(:)
@@ -1182,7 +1178,7 @@ subroutine get_cc_coef(tq,c_alpha)
         dIK(i_state) = dij(i_I, k_sd, i_state)
       enddo
 
-      if (maxval(abs(dIk))) < 1.d-10) then
+      if (maxval(abs(dIk)) < 1.d-10) then
         cycle
       endif
 

plugins/mrcepa0/mrcc_zmq.irp.f

@@ -6,9 +6,9 @@ program mrsc2sub
   !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
   mrmode = 5
 
-threshold_generators = 1.d0
-threshold_selectors = 1.d0
-TOUCH threshold_generators threshold_selectors
+  threshold_generators = 1.d0
+  threshold_selectors = 1.d0
+  TOUCH threshold_generators threshold_selectors
 
   read_wf = .True.
   SOFT_TOUCH read_wf

plugins/shiftedbk/EZFIO.cfg

@@ -18,7 +18,7 @@ default: 1.e-5
 type: Strictly_positive_int
 doc: Maximum number of dressed CI iterations
 interface: ezfio,provider,ocaml
-default: 10
+default: 30
 
 [h0_type]
 type: Perturbation