Fixed Travis

plugins/Psiref_CAS/overwrite_with_cas.irp.f

@@ -1,5 +0,0 @@
-program overwrite_w_cas
-  read_wf = .True.
-  TOUCH read_wf
-  call extract_ref
-end

plugins/dress_zmq/EZFIO.cfg

@@ -1,39 +0,0 @@
-[lambda_type]
-type: Positive_int
-doc: lambda type 
-interface: ezfio,provider,ocaml
-default: 0
-
-[energy]
-type: double precision
-doc: Calculated energy
-interface: ezfio
-
-[energy_pt2]
-type: double precision
-doc: Calculated energy with PT2 contribution
-interface: ezfio
-
-[perturbative_triples]
-type: logical
-doc: Compute perturbative contribution of the Triples
-interface: ezfio,provider,ocaml
-default: false
-
-[energy]
-type: double precision
-doc: Calculated energy
-interface: ezfio
-
-[thresh_dressed_ci]
-type: Threshold
-doc: Threshold on the convergence of the dressed CI energy
-interface: ezfio,provider,ocaml
-default: 1.e-5
-
-[n_it_max_dressed_ci]
-type: Strictly_positive_int
-doc: Maximum number of dressed CI iterations
-interface: ezfio,provider,ocaml
-default: 10
-

plugins/dress_zmq/EZFIO.cfg.example

@@ -0,0 +1,12 @@
+[thresh_dressed_ci]
+type: Threshold
+doc: Threshold on the convergence of the dressed CI energy
+interface: ezfio,provider,ocaml
+default: 1.e-5
+
+[n_it_max_dressed_ci]
+type: Strictly_positive_int
+doc: Maximum number of dressed CI iterations
+interface: ezfio,provider,ocaml
+default: 10
+

plugins/dress_zmq/NEEDED_CHILDREN_MODULES

@@ -1,2 +1 @@
-Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ DavidsonDressed
-
+Selectors_full Generators_full ZMQ 

plugins/dress_zmq/dress_general.irp.f

@@ -27,7 +27,7 @@ subroutine run(N_st,energy)
     enddo
     SOFT_TOUCH psi_coef ci_energy_dressed
     call write_double(6,ci_energy_dressed(1),"Final dress energy")
-    call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
+!   call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
     call save_wavefunction
   else
     E_new = 0.d0
@@ -53,7 +53,7 @@ subroutine run(N_st,energy)
       call write_double(6,delta_E,"delta_E")
       delta_E = dabs(delta_E)
       call save_wavefunction
-      call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
+!     call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
       if (iteration >= n_it_dress_max) then
         exit
       endif
@@ -79,7 +79,7 @@ subroutine print_cas_coefs
 end
 
 
-subroutine run_pt2(N_st,energy) 
+subroutine run_pt2(N_st,energy,pt2) 
   implicit none 
   integer :: i,j,k 
   integer, intent(in)          :: N_st 
@@ -128,7 +128,7 @@ subroutine run_pt2(N_st,energy)
   print *,  'E+PT2    = ', energy+pt2 
   print *,  '-----' 
 
-  call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
+!  call ezfio_set_dress_zmq_energy_pt2(energy(1)+pt2(1))
 
 end 
 

plugins/dress_zmq/dress_slave.irp.f

@@ -1,7 +1,7 @@
 subroutine dress_slave
   implicit none
   BEGIN_DOC
-! Helper program to compute the dress in distributed mode.
+! Helper subroutine to compute the dress in distributed mode.
   END_DOC
   read_wf = .False.
   distributed_davidson = .False.

plugins/mrcc_sto/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-dress_zmq
+dress_zmq DavidsonDressed Psiref_CAS MRPT_Utils Perturbation MRCC_Utils

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -5,6 +5,7 @@ program mrcc_sto
 ! TODO
   END_DOC
   call dress_zmq()
+  call ezfio_set_mrcc_sto_energy(ci_energy_dressed(1))
 end