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

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This commit is contained in:
Anthony Scemama 2017-08-18 11:18:58 +02:00
commit 6c7d768730
5 changed files with 7 additions and 9 deletions
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6
.travis.yml
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@ -13,11 +13,9 @@ addons:
packages: packages:
- gfortran - gfortran
- gcc - gcc
# - liblapack-dev - liblapack-dev
- libatlas-dev - libblas-dev
- graphviz - graphviz
# - zlib1g-dev
# - libgmp3-dev
cache: cache:
directories: directories:

2
config/gfortran.cfg
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@ -11,7 +11,7 @@
# #
[COMMON] [COMMON]
FC : gfortran -ffree-line-length-none -I . 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 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32

2
config/gfortran_debug.cfg
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@ -11,7 +11,7 @@
# #
[COMMON] [COMMON]
FC : gfortran -g -ffree-line-length-none -I . 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 : irpf90
IRPF90_FLAGS : --ninja --align=32 --assert IRPF90_FLAGS : --ninja --align=32 --assert

4
src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f
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@ -142,8 +142,8 @@ subroutine ao_bielec_integrals_in_map_collector
integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull integer(ZMQ_PTR) :: zmq_socket_pull
integer*8 :: control, accu integer*8 :: control, accu, sze
integer :: task_id, more, sze integer :: task_id, more
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket() zmq_socket_pull = new_zmq_pull_socket()

2
src/Utils/constants.include.F
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@ -1,6 +1,6 @@
integer, parameter :: max_dim = 511 integer, parameter :: max_dim = 511
integer, parameter :: SIMD_vector = 32 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 :: pi = dacos(-1.d0)
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0)) double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))