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Code Issues Releases Wiki Activity

Fix import

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This commit is contained in:
Thomas Applencourt 2015-06-04 17:37:43 +02:00
parent 62ef20c607
commit 58b683ea81
22 changed files with 41 additions and 304 deletions
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26
scripts/utility/decorator.py Normal file
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from functools import wraps
def cache(func):
"""
A decorator for lazy evaluation off true function
"""
saved = {}
@wraps(func)
def newfunc(*args):
if args in saved:
return saved[args]
result = func(*args)
saved[args] = result
return result
return newfunc
class classproperty(object):
def __init__(self, fget):
self.fget = fget
def __get__(self, owner_self, owner_cls):
return self.fget(owner_cls)

16
src/CAS_SD/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CID/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CID_SC2_selected/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CID_selected/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CIS/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CISD/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CISD_SC2_selected/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/CISD_selected/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/DDCI_selected/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

5
src/DensityFit/.gitignore vendored Normal file
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IRPF90_temp/
IRPF90_man/
irpf90.make
irpf90_entities
tags

16
src/Determinants/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/FCIdump/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/Full_CI/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/Hartree_Fock/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/Integrals_Monoelec/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/MOGuess/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/MP2/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/MRCC/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/Molden/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

16
src/QmcChem/Makefile
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@ -1,16 +0,0 @@
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar
RANLIB = ranlib
SRC=
OBJ=
LIB=
include irpf90.make
export
irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp.f) $(wildcard *.inc.f) Makefile
$(IRPF90)

10
src/Utils/constants.include.F Normal file
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integer, parameter :: max_dim = 255
integer, parameter :: SIMD_vector = 32
double precision, parameter :: pi = dacos(-1.d0)
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
double precision, parameter :: pi_5_2 = 34.9868366552d0
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))