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https://github.com/LCPQ/quantum_package
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config files
This commit is contained in:
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1
TODO
1
TODO
@ -49,7 +49,6 @@
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* Examples : subroutine example_module
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* Examples : subroutine example_module
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* Config file for Cray
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* Config file for Cray
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* Implicit none obligatoire
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* EZFIO sans fork
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* EZFIO sans fork
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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[OPT]
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Debugging flags
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# Debugging flags
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#################
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#################
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@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
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# -g : Extra debugging information
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# -g : Extra debugging information
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#
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#
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[DEBUG]
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[DEBUG]
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FCFLAGS : -fcheck=all -g -fimplicit-none
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FCFLAGS : -fcheck=all -g
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# OpenMP flags
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# OpenMP flags
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#################
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#################
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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[OPT]
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Debugging flags
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# Debugging flags
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#################
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#################
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@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
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# -g : Extra debugging information
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# -g : Extra debugging information
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#
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#
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[DEBUG]
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[DEBUG]
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FCFLAGS : -fcheck=all -g -fimplicit-none
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FCFLAGS : -fcheck=all -g
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# OpenMP flags
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# OpenMP flags
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#################
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#################
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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[OPT]
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -Ofast -fimplicit-none
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FCFLAGS : -Ofast
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# Debugging flags
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# Debugging flags
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#################
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#################
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@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
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# -g : Extra debugging information
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# -g : Extra debugging information
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#
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#
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[DEBUG]
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[DEBUG]
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FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fimplicit-none
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FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
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# OpenMP flags
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# OpenMP flags
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#################
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#################
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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
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# -ffast-math and the Fortran-specific
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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[OPT]
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FCFLAGS : -Ofast -msse4.2 -fimplicit-none
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FCFLAGS : -Ofast -msse4.2
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -Ofast -msse4.2 -fimplicit-none
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FCFLAGS : -Ofast -msse4.2
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# Debugging flags
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# Debugging flags
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#################
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#################
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@ -51,7 +51,7 @@ FCFLAGS : -Ofast -msse4.2 -fimplicit-none
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# -g : Extra debugging information
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# -g : Extra debugging information
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#
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#
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[DEBUG]
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[DEBUG]
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FCFLAGS : -fcheck=all -g -fimplicit-none
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FCFLAGS : -fcheck=all -g
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# OpenMP flags
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# OpenMP flags
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#################
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#################
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@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
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#
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#
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[OPT]
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[OPT]
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FC : -traceback
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FC : -traceback
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FCFLAGS : -xAVX -O2 -ip -ftz -g -implicitnone
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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# Profiling flags
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# Profiling flags
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#################
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#################
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -implicitnone
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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# Debugging flags
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#################
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#################
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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#
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[OPT]
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[OPT]
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FC : -traceback
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FC : -traceback
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FCFLAGS : -xAVX -O2 -ip -ftz -g -fimplicit-none
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FCFLAGS : -xAVX -O2 -ip -ftz -g
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# Profiling flags
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# Profiling flags
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@ -40,7 +40,7 @@ FCFLAGS : -xAVX -O2 -ip -ftz -g -fimplicit-none
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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# Debugging flags
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@ -54,7 +54,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
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#
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#
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[DEBUG]
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[DEBUG]
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FC : -g -traceback
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FC : -g -traceback
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FCFLAGS : -xSSE4.2 -C -fpe0 -fimplicit-none
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FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
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# OpenMP flags
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# OpenMP flags
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@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
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# -ftz : Flushes denormal results to zero
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# -ftz : Flushes denormal results to zero
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#
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#
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[OPT]
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[OPT]
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback -fimplicit-none
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
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# !xAVX
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# !xAVX
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# Profiling flags
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# Profiling flags
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@ -39,7 +39,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback -fimplicit-none
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#
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#
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[PROFILE]
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[PROFILE]
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FC : -p -g
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# Debugging flags
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# Debugging flags
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@ -53,7 +53,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
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#
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#
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[DEBUG]
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[DEBUG]
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FC : -g -traceback
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FC : -g -traceback
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FCFLAGS : -xSSE2 -C -fpe0 -fimplicit-none
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FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
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# OpenMP flags
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# OpenMP flags
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@ -207,10 +207,11 @@ END_PROVIDER
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BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
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BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
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&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
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&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! Array of the name of element, sorted by nuclear charge (integer)
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! Array of the name of element, sorted by nuclear charge (integer)
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END_DOC
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END_DOC
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integer :: iunit
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integer :: iunit, i
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integer, external :: getUnitAndOpen
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integer, external :: getUnitAndOpen
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character*(128) :: filename
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character*(128) :: filename
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if (mpi_master) then
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if (mpi_master) then
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double precision function rinteg(n,u)
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double precision function rinteg(n,u)
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implicit double precision(a-h,o-z)
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implicit double precision(a-h,o-z)
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include 'constants.include.F'
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include 'constants.include.F'
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! pi=dacos(-1.d0)
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ichange=1
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ichange=1
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factor=1.d0
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factor=1.d0
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if(u.lt.0.d0)then
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if(u.lt.0.d0)then
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@ -92,15 +91,6 @@
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end
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end
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!<function type="double precision function" name="erf0">
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! <arg name="x"
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! doc ="" />
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!
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! <doc>
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!
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! </doc>
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!
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! <fortran>
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double precision function erf0(x)
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double precision function erf0(x)
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implicit double precision (a-h,o-z)
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implicit double precision (a-h,o-z)
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if(x.lt.0.d0)then
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if(x.lt.0.d0)then
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@ -111,24 +101,6 @@
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end
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end
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! </fortran>
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!</function>
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!<function type="double precision function" name="gammp">
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! <arg name="a"
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! doc ="" />
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! <arg name="x"
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! doc ="" />
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!
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! <doc>
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!
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! </doc>
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!
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! <calls>
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! gcf
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! gser
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! </calls>
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!
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! <fortran>
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double precision function gammp(a,x)
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double precision function gammp(a,x)
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implicit double precision (a-h,o-z)
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implicit double precision (a-h,o-z)
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if(x.lt.0..or.a.le.0.)stop 'error in gammp'
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if(x.lt.0..or.a.le.0.)stop 'error in gammp'
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@ -140,29 +112,8 @@
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endif
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endif
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return
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return
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end
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end
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! </fortran>
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!</function>
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!<function type="subroutine" name="gser">
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! <arg name="gamser"
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! doc ="" />
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! <arg name="a"
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! doc ="" />
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! <arg name="x"
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! doc ="" />
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! <arg name="gln"
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! doc ="" />
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!
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! <doc>
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!
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! </doc>
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!
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! <calledBy>
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! gammp
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! </calledBy>
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!
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! <fortran>
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subroutine gser(gamser,a,x,gln)
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subroutine gser(gamser,a,x,gln)
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implicit double precision (a-h,o-z)
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implicit double precision (a-h,o-z)
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parameter (itmax=100,eps=3.e-7)
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parameter (itmax=100,eps=3.e-7)
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1 gamser=sum*exp(-x+a*log(x)-gln)
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1 gamser=sum*exp(-x+a*log(x)-gln)
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return
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return
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end
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end
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! </fortran>
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!</function>
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!<function type="subroutine" name="gcf">
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! <arg name="gammcf"
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! doc ="" />
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! <arg name="a"
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! doc ="" />
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! <arg name="x"
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! doc ="" />
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! <arg name="gln"
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! doc ="" />
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!
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! <doc>
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!
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! </doc>
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!
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! <calledBy>
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! gammp
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! </calledBy>
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!
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! <fortran>
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subroutine gcf(gammcf,a,x,gln)
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subroutine gcf(gammcf,a,x,gln)
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implicit double precision (a-h,o-z)
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implicit double precision (a-h,o-z)
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parameter (itmax=100,eps=3.e-7)
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parameter (itmax=100,eps=3.e-7)
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@ -237,8 +167,6 @@
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return
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return
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end
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end
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! </fortran>
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!</function>
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double precision function ddfact2(n)
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double precision function ddfact2(n)
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implicit double precision(a-h,o-z)
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implicit double precision(a-h,o-z)
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if(iand(n,1).eq.0)stop 'error in ddfact2'
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if(iand(n,1).eq.0)stop 'error in ddfact2'
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@ -258,15 +186,6 @@
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b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
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b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
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end
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end
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!<function type="double precision function" name="gammln">
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! <arg name="xx"
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! doc ="" />
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!
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! <doc>
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!
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! </doc>
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!
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! <fortran>
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double precision function gammln(xx)
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double precision function gammln(xx)
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implicit double precision (a-h,o-z)
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implicit double precision (a-h,o-z)
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real*8 cof(6),stp,half,one,fpf,x,tmp,ser
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real*8 cof(6),stp,half,one,fpf,x,tmp,ser
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gammln=tmp+log(stp*ser)
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gammln=tmp+log(stp*ser)
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return
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return
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end
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end
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! </fortran>
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!</function>
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