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

.travis.yml

@@ -4,17 +4,21 @@
 #  - sudo apt-get install gfortran liblapack-dev gcc
 #  - sudo apt-get install graphviz
 
+os: linux
+
 dist: trusty
 
 sudo: false
 
+compiler: gfortran
+
 addons:
   apt:
     packages:
     - gfortran
     - gcc
-    - liblapack-dev
+#    - liblapack-dev
-    - libblas-dev
+#    - libblas-dev
     - graphviz
 
 cache:
@@ -28,6 +32,7 @@ python:
 script: 
   - ./configure  ./config/travis.cfg
   - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
+  - source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
   - source ./quantum_package.rc ; cd tests ; ./run_tests.sh -v

config/travis.cfg

@@ -11,7 +11,7 @@
 #
 [COMMON]
 FC           : gfortran -ffree-line-length-none -I . -g
-LAPACK_LIB   : -llapack -lblas
+LAPACK_LIB   : -llapack -lrefblas -ltmglib
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert
 

install/scripts/install_lapack.sh

@@ -0,0 +1,10 @@
+#!/bin/bash -x
+
+git clone https://github.com/Reference-LAPACK/lapack-release.git
+cd lapack-release
+cp make.inc.example make.inc
+make -j 8 
+mv librefblas.a liblapack.a libtmglib.a $QP_ROOT/lib
+
+
+

plugins/mrcepa0/mrcepa0_general.irp.f

@@ -38,12 +38,12 @@ subroutine run(N_st,energy)
     do while (delta_E > thresh_mrcc)
       iteration += 1
       print *,  '===============================================' 
-      print *,  'MRCEPA0 Iteration', iteration, '/', n_it_mrcc_max
+      print *,  'Iteration', iteration, '/', n_it_mrcc_max
       print *,  '===============================================' 
       print *,  ''
       E_old = sum(ci_energy_dressed(1:N_states))
       do i=1,N_st
-        call write_double(6,ci_energy_dressed(i),"MRCEPA0 energy")
+        call write_double(6,ci_energy_dressed(i),"Energy")
       enddo
       call diagonalize_ci_dressed(lambda)
       E_new = sum(ci_energy_dressed(1:N_states))
@@ -61,7 +61,7 @@ subroutine run(N_st,energy)
         exit
       endif
     enddo
-    call write_double(6,ci_energy_dressed(1),"Final MRCEPA0 energy")
+    call write_double(6,ci_energy_dressed(1),"Final energy")
   endif
   energy(1:N_st) = ci_energy_dressed(1:N_st)
 end