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mirror of https://github.com/LCPQ/quantum_package synced 2024-10-19 22:41:48 +02:00

config files

This commit is contained in:
Anthony Scemama 2018-12-21 00:45:50 +01:00
parent a4f11b12fe
commit 898c194219
10 changed files with 22 additions and 105 deletions

1
TODO
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@ -49,7 +49,6 @@
* Examples : subroutine example_module * Examples : subroutine example_module
* Config file for Cray * Config file for Cray
* Implicit none obligatoire
* EZFIO sans fork * EZFIO sans fork

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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific # -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays. # -fno-protect-parens and -fstack-arrays.
[OPT] [OPT]
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Debugging flags # Debugging flags
################# #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -fcheck=all -g -fimplicit-none FCFLAGS : -fcheck=all -g
# OpenMP flags # OpenMP flags
################# #################

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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific # -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays. # -fno-protect-parens and -fstack-arrays.
[OPT] [OPT]
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Debugging flags # Debugging flags
################# #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -fcheck=all -g -fimplicit-none FCFLAGS : -fcheck=all -g
# OpenMP flags # OpenMP flags
################# #################

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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific # -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays. # -fno-protect-parens and -fstack-arrays.
[OPT] [OPT]
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -Ofast -fimplicit-none FCFLAGS : -Ofast
# Debugging flags # Debugging flags
################# #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fimplicit-none FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
# OpenMP flags # OpenMP flags
################# #################

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@ -35,14 +35,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific # -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays. # -fno-protect-parens and -fstack-arrays.
[OPT] [OPT]
FCFLAGS : -Ofast -msse4.2 -fimplicit-none FCFLAGS : -Ofast -msse4.2
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -Ofast -msse4.2 -fimplicit-none FCFLAGS : -Ofast -msse4.2
# Debugging flags # Debugging flags
################# #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast -msse4.2 -fimplicit-none
# -g : Extra debugging information # -g : Extra debugging information
# #
[DEBUG] [DEBUG]
FCFLAGS : -fcheck=all -g -fimplicit-none FCFLAGS : -fcheck=all -g
# OpenMP flags # OpenMP flags
################# #################

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@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
# #
[OPT] [OPT]
FC : -traceback FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g -implicitnone FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags # Profiling flags
################# #################
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -implicitnone FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags # Debugging flags
################# #################

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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
# #
[OPT] [OPT]
FC : -traceback FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g -fimplicit-none FCFLAGS : -xAVX -O2 -ip -ftz -g
# Profiling flags # Profiling flags
@ -40,7 +40,7 @@ FCFLAGS : -xAVX -O2 -ip -ftz -g -fimplicit-none
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags # Debugging flags
@ -54,7 +54,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
# #
[DEBUG] [DEBUG]
FC : -g -traceback FC : -g -traceback
FCFLAGS : -xSSE4.2 -C -fpe0 -fimplicit-none FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
# OpenMP flags # OpenMP flags

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@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero # -ftz : Flushes denormal results to zero
# #
[OPT] [OPT]
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback -fimplicit-none FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
# !xAVX # !xAVX
# Profiling flags # Profiling flags
@ -39,7 +39,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback -fimplicit-none
# #
[PROFILE] [PROFILE]
FC : -p -g FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none FCFLAGS : -xSSE4.2 -O2 -ip -ftz
# Debugging flags # Debugging flags
@ -53,7 +53,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -fimplicit-none
# #
[DEBUG] [DEBUG]
FC : -g -traceback FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -fimplicit-none FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags # OpenMP flags

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@ -207,10 +207,11 @@ END_PROVIDER
BEGIN_PROVIDER [ character*(4), element_name, (0:127)] BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
&BEGIN_PROVIDER [ double precision, element_mass, (0:127) ] &BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
implicit none
BEGIN_DOC BEGIN_DOC
! Array of the name of element, sorted by nuclear charge (integer) ! Array of the name of element, sorted by nuclear charge (integer)
END_DOC END_DOC
integer :: iunit integer :: iunit, i
integer, external :: getUnitAndOpen integer, external :: getUnitAndOpen
character*(128) :: filename character*(128) :: filename
if (mpi_master) then if (mpi_master) then

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@ -46,7 +46,6 @@
double precision function rinteg(n,u) double precision function rinteg(n,u)
implicit double precision(a-h,o-z) implicit double precision(a-h,o-z)
include 'constants.include.F' include 'constants.include.F'
! pi=dacos(-1.d0)
ichange=1 ichange=1
factor=1.d0 factor=1.d0
if(u.lt.0.d0)then if(u.lt.0.d0)then
@ -92,15 +91,6 @@
end end
!<function type="double precision function" name="erf0">
! <arg name="x"
! doc ="" />
!
! <doc>
!
! </doc>
!
! <fortran>
double precision function erf0(x) double precision function erf0(x)
implicit double precision (a-h,o-z) implicit double precision (a-h,o-z)
if(x.lt.0.d0)then if(x.lt.0.d0)then
@ -111,24 +101,6 @@
end end
! </fortran>
!</function>
!<function type="double precision function" name="gammp">
! <arg name="a"
! doc ="" />
! <arg name="x"
! doc ="" />
!
! <doc>
!
! </doc>
!
! <calls>
! gcf
! gser
! </calls>
!
! <fortran>
double precision function gammp(a,x) double precision function gammp(a,x)
implicit double precision (a-h,o-z) implicit double precision (a-h,o-z)
if(x.lt.0..or.a.le.0.)stop 'error in gammp' if(x.lt.0..or.a.le.0.)stop 'error in gammp'
@ -140,29 +112,8 @@
endif endif
return return
end end
! </fortran>
!</function>
!<function type="subroutine" name="gser">
! <arg name="gamser"
! doc ="" />
! <arg name="a"
! doc ="" />
! <arg name="x"
! doc ="" />
! <arg name="gln"
! doc ="" />
!
! <doc>
!
! </doc>
!
! <calledBy>
! gammp
! </calledBy>
!
! <fortran>
subroutine gser(gamser,a,x,gln) subroutine gser(gamser,a,x,gln)
implicit double precision (a-h,o-z) implicit double precision (a-h,o-z)
parameter (itmax=100,eps=3.e-7) parameter (itmax=100,eps=3.e-7)
@ -185,28 +136,7 @@
1 gamser=sum*exp(-x+a*log(x)-gln) 1 gamser=sum*exp(-x+a*log(x)-gln)
return return
end end
! </fortran>
!</function>
!<function type="subroutine" name="gcf">
! <arg name="gammcf"
! doc ="" />
! <arg name="a"
! doc ="" />
! <arg name="x"
! doc ="" />
! <arg name="gln"
! doc ="" />
!
! <doc>
!
! </doc>
!
! <calledBy>
! gammp
! </calledBy>
!
! <fortran>
subroutine gcf(gammcf,a,x,gln) subroutine gcf(gammcf,a,x,gln)
implicit double precision (a-h,o-z) implicit double precision (a-h,o-z)
parameter (itmax=100,eps=3.e-7) parameter (itmax=100,eps=3.e-7)
@ -237,8 +167,6 @@
return return
end end
! </fortran>
!</function>
double precision function ddfact2(n) double precision function ddfact2(n)
implicit double precision(a-h,o-z) implicit double precision(a-h,o-z)
if(iand(n,1).eq.0)stop 'error in ddfact2' if(iand(n,1).eq.0)stop 'error in ddfact2'
@ -258,15 +186,6 @@
b_coef=-0.5d0*u**(n+1)*dexp(-u**2) b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
end end
!<function type="double precision function" name="gammln">
! <arg name="xx"
! doc ="" />
!
! <doc>
!
! </doc>
!
! <fortran>
double precision function gammln(xx) double precision function gammln(xx)
implicit double precision (a-h,o-z) implicit double precision (a-h,o-z)
real*8 cof(6),stp,half,one,fpf,x,tmp,ser real*8 cof(6),stp,half,one,fpf,x,tmp,ser
@ -284,5 +203,3 @@
gammln=tmp+log(stp*ser) gammln=tmp+log(stp*ser)
return return
end end
! </fortran>
!</function>