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

.travis.yml

@@ -13,11 +13,9 @@ addons:
     packages:
     - gfortran
     - gcc
-#    - liblapack-dev
-    - libatlas-dev
+    - liblapack-dev
+    - libblas-dev
     - graphviz
-#    - zlib1g-dev
-#    - libgmp3-dev
 
 cache:
   directories:

config/gfortran.cfg

@@ -11,7 +11,7 @@
 #
 [COMMON]
 FC           : gfortran -ffree-line-length-none -I . 
-LAPACK_LIB   : -llapack -lblas
+LAPACK_LIB   :  -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_gf_lp64.a ${MKLROOT}/lib/intel64/libmkl_gnu_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread -lm -ldl
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32
 

config/gfortran_debug.cfg

@@ -11,7 +11,7 @@
 #
 [COMMON]
 FC           : gfortran -g -ffree-line-length-none -I . 
-LAPACK_LIB   : -llapack -lblas
+LAPACK_LIB   :  -Wl,--start-group /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_gf_lp64.a /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_gnu_thread.a /usr/local/intel_new/2016_3/compilers_and_libraries/../mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lgomp -lpthread -lm -ldl
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert
 

src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f

@@ -142,8 +142,8 @@ subroutine ao_bielec_integrals_in_map_collector
   integer(ZMQ_PTR), external     :: new_zmq_pull_socket
   integer(ZMQ_PTR)               :: zmq_socket_pull
   
-  integer*8                      :: control, accu
-  integer                        :: task_id, more, sze
+  integer*8                      :: control, accu, sze
+  integer                        :: task_id, more
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_pull = new_zmq_pull_socket()

src/Utils/constants.include.F

@@ -1,6 +1,6 @@
 integer, parameter :: max_dim = 511
 integer, parameter :: SIMD_vector = 32
-integer, parameter :: N_int_max = 16
+integer, parameter :: N_int_max = 32
 
 double precision, parameter :: pi =  dacos(-1.d0)
 double precision, parameter :: sqpi =  dsqrt(dacos(-1.d0))