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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
6c7d768730
@ -13,11 +13,9 @@ addons:
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packages:
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- gfortran
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- gcc
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# - liblapack-dev
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- libatlas-dev
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- liblapack-dev
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- libblas-dev
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- graphviz
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# - zlib1g-dev
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# - libgmp3-dev
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cache:
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directories:
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@ -11,7 +11,7 @@
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#
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[COMMON]
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FC : gfortran -ffree-line-length-none -I .
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LAPACK_LIB : -llapack -lblas
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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
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32
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@ -11,7 +11,7 @@
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#
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[COMMON]
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FC : gfortran -g -ffree-line-length-none -I .
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LAPACK_LIB : -llapack -lblas
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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
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert
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@ -142,8 +142,8 @@ subroutine ao_bielec_integrals_in_map_collector
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer*8 :: control, accu
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integer :: task_id, more, sze
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integer*8 :: control, accu, sze
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integer :: task_id, more
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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@ -1,6 +1,6 @@
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integer, parameter :: max_dim = 511
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integer, parameter :: SIMD_vector = 32
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integer, parameter :: N_int_max = 16
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integer, parameter :: N_int_max = 32
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double precision, parameter :: pi = dacos(-1.d0)
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double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
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