Merge pull request #201 from scemama/master

DIIS in HF + Fixed FCI bugs (correlation_ratio)

.travis.yml

@@ -4,6 +4,8 @@
 #  - sudo apt-get install gfortran liblapack-dev gcc
 #  - sudo apt-get install graphviz
 
+dist: trusty
+
 sudo: false
 
 addons:
@@ -25,7 +27,7 @@ python:
     - "2.6"
 
 script: 
-  - ./configure  --production ./config/travis.cfg
+  - ./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 ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -

config/gfortran_debug.cfg

@@ -13,7 +13,7 @@
 FC           : gfortran -g -ffree-line-length-none -I . 
 LAPACK_LIB   : -llapack -lblas
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32 
+IRPF90_FLAGS : --ninja --align=32 --assert
 
 # Global options
 ################

config/ifort_mpi.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : mpif90
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DMPI
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 1          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FCFLAGS  : -xAVX -O2 -ip -ftz -g -traceback
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C  -fpe0 
+IRPF90_FLAGS : --openmp
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -openmp
+IRPF90_FLAGS : --openmp
+

configure

@@ -2,26 +2,18 @@
 # -*- coding: utf-8 -*-
 """configure
 
-Usage: configure <config_file> (--production | --development)
+Usage: configure <config_file> 
 
 
 Options:
 
     config_file   A config file with all the information for compiling.
                   Example config_files are given in config/
 
-   --production   You can only compile **all** the modules with this flag,
-                  but it will compile lighting fast.
-
-   --development  this will create a build.ninja for each directory which 
-                  contains a binary. In a second step you may compile them
-                  individually if you like.
-
-
 Examples:
 
-    ./configure config/gfortran.cfg --production
-    ./configure config/ifort.cfg    --development
+    ./configure config/gfortran.cfg 
+    ./configure config/ifort.cfg    
 
 
 """
@@ -34,10 +26,7 @@ import sys
 
 from os.path import join
 
-if not any(i in ["--production", "--development"] for i in sys.argv):
-    sys.argv += ["--development"]
-
-if len(sys.argv) != 3:
+if len(sys.argv) != 2:
     print __doc__
     sys.exit()
 
@@ -528,7 +517,7 @@ def create_ninja_and_rc(l_installed):
     qp_create_ninja = os.path.join(QP_ROOT, "scripts", "compilation",
                                    "qp_create_ninja.py")
 
-    l = [qp_create_ninja, "create"] + sys.argv[1:]
+    l = [qp_create_ninja, "create", "--development"] + sys.argv[1:]
 
     try:
         with open('/dev/null', 'w') as dnull:

data/basis/v5z-bfd

@@ -862,7 +862,7 @@ S 9
   4 0.174186      0.435946
   5 0.312836      -0.008188
   6 0.561850      0.049509
-  7 9077      -0.114576
+  7 1.009077     -0.114576
   8 1.812290      -0.067207
   9 3.254852      0.017250
 S 1

data/basis/vdz-bfd

@@ -898,7 +898,7 @@ S 9
   4 0.174186      0.435946
   5 0.312836      -0.008188
   6 0.561850      0.049509
-  7 9077      -0.114576
+  7 1.009077     -0.114576
   8 1.812290      -0.067207
   9 3.254852      0.017250
 S 1

data/basis/vqz-bfd

@@ -688,7 +688,7 @@ S 9
   4 0.174186      0.435946
   5 0.312836      -0.008188
   6 0.561850      0.049509
-  7 9077      -0.114576
+  7 1.009077     -0.114576
   8 1.812290      -0.067207
   9 3.254852      0.017250
 S 1

data/basis/vtz-bfd

@@ -1150,7 +1150,7 @@ S 9
   4 0.174186      0.435946
   5 0.312836      -0.008188
   6 0.561850      0.049509
-  7 9077      -0.114576
+  7 1.009077     -0.114576
   8 1.812290      -0.067207
   9 3.254852      0.017250
 S 1