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PWSCF converter

Contents

  1. 1 Running pw.x and pw2qmcpack.x
  2. 2 Espresso 4.2
  3. 3 Espresso 4.1
    1. 3.1 Installation
  4. 4 Changing the % of Exact exchange used in B3LYP/PBE0 functional
  5. 5 Sample make.sys
XML/HDF5 files generated by any tool are portable, although the files generated by pwscf may not be portable.  Simply copy HDF5 files and use them anywhere.

Running pw.x and pw2qmcpack.x

  1. Run pw.x 
  2. Run pw2qmcpack.x < convert.in with convert.in
&inputPP
    prefix= 'PREFIX',
    outdir='OUTDIR',
    write_psir=.false.
/
Note on pw2qmcpack.x
  • Run only serially : need help from experts
  • write_psir=.false. is the default. 
    • Only the orbitals in the PW basis are written to reduce the file size and time to write the file.
    • Make sure to compile QMCPACK with FFTW.

Espresso 4.2

Download a distribution with PP/pw2qmcpack.f90 via subversion
svn co http://qmctools.googlecode.com/svn/dft/espresso-4.2/
  • configure as instructed by QE documentations
  • edit make.sys: modify DFLAGS, CFLAGS and add HDF5_LIBS 
HDF5_HOME = location of HDF5 library
DFLAGS         =  [existing options]  -DH5_USE_16_API
CFLAGS         = [existing options] -std=c99 -I$(HDF5_HOME)/include
HDF5_LIBS    = -L$(HDF5_HOME)/lib -lhdf5_hl -lhdf5

Several examples of make.sys are available. 
  • make.sys_jaguarpf : Jaguar at OLCF, using GNU compilers, updated on 2012-07-16
  • make.sys_forge_ncsa : forge cluster at NCSA, using Intel compilers, update on 2012-07-16
  • make.i7.sys : a workstation, using Intel compilers

Espresso 4.1

Installation

  1. untar CHANGES.tar in espresso-4.1/
  2. ./configure
  3. edit make.sys
    • add -DEXX to DFLAGS
    • add -I${HDF5_INCLUDE} to IFLAGS
    • add -c99 to CPPFLAGS and CFLAGS
    • add HDF5_LIBS to LIBS
  4. make pw pp

The make.sys in the CHANGES.tar is meant as an example. You will need to edit this by hand to compile.


Changing the % of Exact exchange used in B3LYP/PBE0 functional

To change % of exact exchange in B3LYP/PBE0
  1. open Modules/functionals.f90
    • on line 402 or 407 edit the exx_fraction
default value is 20% 
    ! PBE0
    IF ( iexch==6 .or. igcx ==8 ) exx_fraction = 0.25_DP
    ! HF or OEP
    IF ( iexch==4 .or. iexch==5 ) exx_fraction = 1.0_DP
    !B3LYP
    IF ( matches( 'B3LP',dft ) .OR. matches( 'B3LYP',dft ) ) &
                                  exx_fraction = 0.2_DP

Note that B3LYP is pretty bad for solids/metals.

Paier, J.; Marsman, M.; Kresse, G., “Why does the B3LYP hybrid functional fail for metals?.” The Journal of Chemical Physics, 127 (2) 024103-10 (2007).

Sample make.sys

This make.sys is a non-parallel version built on mcminis.physics.uiuc.edu. Using the MKL math libraries, the intel compilers, hdf5-1.8.3 (build with -v1.6), and the internal pwscf FFT.
# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
#       $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#       $(CPP) $(CPPFLAGS) $< -o $*.F90
#       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
        $(MPIF90) $(F90FLAGS) -c $<

# .f.o and .c.o: do not modify

.f.o:
        $(F77) $(FFLAGS) -c $<

.c.o:
        $(CC) $(CFLAGS)  -c $<


# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas

DFLAGS         =  -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -DEXX
FDFLAGS        = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include

IFLAGS         = -I../include -I/home/mcminis2/src/hdf5-1.8.3/include -I/opt/intel/Compiler/11.1/046/mkl/include/fftw -I/opt/intel/Compiler/11.1/046/mkl/include

# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH  -I../EE -I../GIPAW

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = ifort
#F90           = ifort
CC             = icc
F77            = ifort
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -c99 -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax

CFLAGS         = -c99 -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -O0 -assume byterecl

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD             = ifort
LDFLAGS        = -i-static -openmp
LD_LIBS        =

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy : ../flib/blas.a

BLAS_LIBS      = -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_core -lmkl_intel_thread

# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    =  -L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_lapack  -lmkl_core -lmkl_intel_thread -lmkl_intel_lp64

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS       =

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS      =

# pgplot libraries (used by some post-processing tools)

PGPLOT_LIBS    =

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

HDF5_LIBS = -L/home/mcminis2/src/hdf5-1.8.3/lib -lhdf5 -lhdf5_hl
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a ../Multigrid/mglib.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS) $(HDF5_LIBS)
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