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fix trailing whitespace and unnecessary blank lines
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jimustafa committed Jun 1, 2019
1 parent d343830 commit bb8b005
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5 changes: 2 additions & 3 deletions config/make.inc.alpha
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,6 @@
#======

F90 = f90
FCOPTS = -fast
LDOPTS = -fast
FCOPTS = -fast
LDOPTS = -fast
LIBS = -lcxml

5 changes: 1 addition & 4 deletions config/make.inc.g95
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
# g95
#===================
F90 = g95
FCOPTS = -O2
FCOPTS = -O2
LDOPTS = -O2


Expand All @@ -18,6 +18,3 @@ LDOPTS = -O2
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lblas



13 changes: 4 additions & 9 deletions config/make.inc.gfort
Original file line number Diff line number Diff line change
Expand Up @@ -4,14 +4,14 @@
F90 = gfortran

#Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper
#COMMS = mpi
#COMMS = mpi
#MPIF90 = mpgfortran #mpif90

FCOPTS = -O3
FCOPTS = -O3
LDOPTS =

#Next two lines are good for debugging
#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
#LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace


Expand All @@ -25,7 +25,7 @@ LDOPTS =
#=======================
# NETLIB LAPACK and BLAS
#=======================
#LIBDIR = /rscratch/jry20/LIB/gfortran
#LIBDIR = /rscratch/jry20/LIB/gfortran
#LIBS = -L$(LIBDIR) -llapack -lblas

#=======================
Expand All @@ -35,8 +35,3 @@ LDOPTS =
# on Ubuntu
#=======================
LIBS = -llapack -lblas





11 changes: 3 additions & 8 deletions config/make.inc.gfort.dynlib
Original file line number Diff line number Diff line change
Expand Up @@ -4,14 +4,14 @@
F90 = gfortran

#Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper
#COMMS = mpi
#COMMS = mpi
#MPIF90 = mpgfortran #mpif90

FCOPTS = -O3 -fPIC
LDOPTS = -fPIC

#Next two lines are good for debugging
#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
#LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace


Expand All @@ -25,7 +25,7 @@ LDOPTS = -fPIC
#=======================
# NETLIB LAPACK and BLAS
#=======================
#LIBDIR = /rscratch/jry20/LIB/gfortran
#LIBDIR = /rscratch/jry20/LIB/gfortran
#LIBS = -L$(LIBDIR) -llapack -lblas

#=======================
Expand All @@ -35,8 +35,3 @@ LDOPTS = -fPIC
# on Ubuntu
#=======================
LIBS = -llapack -lblas





7 changes: 3 additions & 4 deletions config/make.inc.gfort.travisci
Original file line number Diff line number Diff line change
Expand Up @@ -4,12 +4,12 @@
F90 = gfortran

# Keep these committed - we test for the time being only the serial version
#COMMS = mpi
#COMMS = mpi
#MPIF90 = mpgfortran #mpif90

# Options for debugging When we move to 4.9 add -fsanitize=leak
FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace
LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace

#=======================
# System LAPACK and BLAS
Expand All @@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-poin
# on Ubuntu
#=======================
LIBS = -llapack -lblas

5 changes: 2 additions & 3 deletions config/make.inc.ifort
Original file line number Diff line number Diff line change
Expand Up @@ -5,8 +5,8 @@
F90 = ifort
COMMS=mpi
MPIF90=mpiifort
FCOPTS=-O2
LDOPTS=-O2
FCOPTS=-O2
LDOPTS=-O2

#========================================================
# Intel mkl libraries. Set LIBPATH if not in default path
Expand All @@ -20,4 +20,3 @@ LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas

5 changes: 2 additions & 3 deletions config/make.inc.ifort_tcm
Original file line number Diff line number Diff line change
Expand Up @@ -7,7 +7,7 @@ F90 = ifort
COMMS=mpi
MPIF90=mpifort
FCOPTS = -O3
LDOPTS =
LDOPTS =

#useful debuf options
#FCOPTS=-Ddebug -O0 -g -fno-omit-frame-pointer -debug extended -traceback -C -Ddebug -stand f95 -warn all
Expand All @@ -17,11 +17,10 @@ LDOPTS =
# Intel mkl libraries. Set LIBPATH if not in default path
#========================================================

LIBS = -L$(LIBDIR) -Bstatic -lmkl
LIBS = -L$(LIBDIR) -Bstatic -lmkl

#=======================
# ATLAS Blas and LAPACK
#=======================
#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas

10 changes: 4 additions & 6 deletions config/make.inc.macosx.homebrew
Original file line number Diff line number Diff line change
Expand Up @@ -31,15 +31,13 @@ SHAREDLIBFLAGS=-dynamiclib
## then compile with the -ff2c option to gfortran to use
## C-style conventions for functions returning complex values -
## otherwise, we get sigsev... however, -ff2c is not compatible
## with openmpi from brew!!! (at least on March 2017).
## with openmpi from brew!!! (at least on March 2017).
## This is because -ff2c implies -fsecond-underscore
## (see https://gcc.gnu.org/onlinedocs/gfortran/Code-Gen-Options.html)
##
##
## Therefore, you need first to install blas/lapack libraries from
## brew install homebrew/science/openblas
## and then use the following options
FCOPTS=-O2
LDOPTS=-O2
FCOPTS=-O2
LDOPTS=-O2
LIBS = -L/usr/local/opt/openblas/lib -lblas -llapack


6 changes: 3 additions & 3 deletions config/make.inc.macosx.macports
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ CC = cc
## two lines.
## To get openmpi with MacPorts, use for instance
## sudo port install openmpi-default
## Note that with MacPorts, the
## Note that with MacPorts, the
## 'mpirun' executable needed to run the code
## is called 'mpirun-openmpirun-mp'
## (You could also use mpich instead of openmpi.)
Expand All @@ -42,7 +42,7 @@ SHAREDLIBFLAGS=-dynamiclib
## libraries provided by Apple are compiled with the
## C interface instead of the Fortran interface.
## Instead, remove the -ff2c flags (both from FCOPTS
## and from LDOPTS) if you have downloaded and
## and from LDOPTS) if you have downloaded and
## compiled the BLAS and LAPACK libraries from netlib.org.
##
## IF YOU DON'T DO THE CORRECT THING, THE CODE COMPILES BUT
Expand All @@ -60,4 +60,4 @@ LIBS = -framework Accelerate
# other options: do not use -ff2c but instead:
# port vecLibfort (wrapper to Accelerate): LIBS = -L/opt/local/lib -lvecLibFort
# port atlas: LIBS = -L/opt/local/lib -lsatlas
# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas
# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas
14 changes: 6 additions & 8 deletions config/make.inc.nag
Original file line number Diff line number Diff line change
@@ -1,25 +1,23 @@
#=======================
# NAG
#=======================
# NAG
#=======================

F90 = nagfor
FCOPTS = -DNAG
F90 = nagfor
FCOPTS = -DNAG

#=======================
# ATLAS Blas and LAPACK
#=======================
LIBDIR = /usr/local/lib
LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas

#=======================
# NETLIB LAPACK and BLAS
#=======================

#LIBDIR = /usr/local/lib
#LIBS = -L$(LIBDIR) -llapack -lblas


# ACML for blas and lapack
LIBS = -lacml


7 changes: 3 additions & 4 deletions config/make.inc.pathscale
Original file line number Diff line number Diff line change
@@ -1,9 +1,8 @@
#Pathscale
#=========
F90= pathf90
FCOPTS = -O3
LDOPTS =
LIBS = -lacml
FCOPTS = -O3
LDOPTS =
LIBS = -lacml

# ACML libraries are freely available from http://www.amd.com

10 changes: 4 additions & 6 deletions config/make.inc.pgf90
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
#=====
#pgf90
#pgf90
#=====

F90 = pgf90
Expand All @@ -9,11 +9,9 @@ F90 = pgf90
#MPIF90 = mppgf90 # mpif90

FCOPTS = -fast
LDOPTS =
LDOPTS =

# Debug options
#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard
#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard
#LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard
LIBS = -llapack -lblas


LIBS = -llapack -lblas
5 changes: 1 addition & 4 deletions config/make.inc.qe
Original file line number Diff line number Diff line change
Expand Up @@ -9,14 +9,11 @@ include ../../make.inc
# rewrite to our variable names

F90=$(MPIF90)
FCOPTS=$(F90FLAGS)
FCOPTS=$(F90FLAGS)

# here we use sed to re-write the library paths. This is only relevant
# if we are using the Q-E internal lapack and blas. Q-E refers to them
# as ../flib/*.a, when what we need is ../../flib*.a

LIBS = `echo $(LAPACK_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` \
`echo $(BLAS_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` $(MASS_LIBS)



4 changes: 0 additions & 4 deletions config/make.inc.sun
Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,3 @@ LDOPTS = -fast -xO3 -xlic_lib=sunperf

# Leave blank if asking for sun performance libraries
LIBS =




15 changes: 6 additions & 9 deletions config/make.inc.xlf
Original file line number Diff line number Diff line change
@@ -1,22 +1,19 @@
#=======================
# IBM Power series AIX
# IBM Power series AIX
# PowerPc AIX / Linux
#=======================
#

F90= xlf95_r
F90= xlf95_r
FCOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto -O3
LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto
LIBDIR =
LIBS = -L$(LIBDIR) -llapack -lessl
LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto
LIBDIR =
LIBS = -L$(LIBDIR) -llapack -lessl

# Notes: This will compile with the default addressing (either 64 or 32)
# To explicitly specify the adressing use -q64 or -q32
#
# If you machine does not have a LAPACK library build the netlib LAPACK
# http://www.netlib.org/lapack/
# and (optionally) the essl wrappers
# http://www.netlib.org/lapack/essl/



24 changes: 12 additions & 12 deletions examples/example01/gaas.win
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
! Gallium Arsenide: Tutorial Example 1

num_wann = 4
num_iter = 20
num_wann = 4
num_iter = 20


! SYSTEM
Expand All @@ -15,9 +15,9 @@ end unit_cell_cart

begin atoms_frac
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
As 0.25 0.25 0.25
end atoms_frac

begin projections
As:sp3
end projections
Expand All @@ -27,14 +27,14 @@ end projections
mp_grid : 2 2 2

begin kpoints
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
end kpoints

!We set this flag to read the bloch states from
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