edited by Julian Lukwata
All instructions concerning my code are labled QEdark_1k
10.08.2017

CONTENTS

• QEdark basic description
• Important info, disclaimer and acknowledgements
• QEdark quick installation guide
• QEdark execution guidelines

QEdark

Code to evaluate and integrate the form factor as in eq (3.16) in Essig et.al. -- arXiV:1509.01598 and integrals of this quantity in order to calculate the DM-electron scattering rate.

QEdark calculation modes:

• calculation_mode='f2'

  gives eq. (4.4) as the output quantity.

• calculation_mode='multimass'

  computes the crystal form factor multiplied by the weight eta(vmin(Ei, Ei')), giving an output quantity that is proportional to the scattering rate.

QEdark_1k

QEdark calculation modes:

• calculation_mode='f2_1k'

  computes the fomrfaktor for one fix k-value devided by a prefactor

• calculation_mode='multimass_f2'

  computes the the scattering rate devided by a prefactor uses as input the file C.dat, which contains the formfaktor.

IMPORTANT

QEdark is an extension to the PWscf code of the Quantum ESPRESSO package. It has been written to work with QE version v.5.1.2. It may work with other versions but this is not guranteed.
We greatly acknowledge the Quantum ESPRESSO team for making their code community accessible. See the following publication for details P. Giannozzi et.al. J. Phys. Condens. Matter 21, 395502 (2009)

QEdark QUICK EXECUTION GUIDELINES

1. The file dm.in must exist in the directory where the code is being run since it contains the input data to QEdark.

2. QEdark is executed within Quantum ESPRESSO's pw.x program which is copied to the bin/ directory. Execute as QEdark_dir/bin/pw.x < QEinputfile > QEoutputfile

3. In order to run the multithreaded version, the value of OMP_STACKSIZE will most likely need to be increased. For Si and Ge we have found that setting it to 512M has been enough.

   In bash this can be done by entering the commmand export OMP_STACKSIZE=512M

4. Users are encouraged to get familiar with the code by going through the examples in the folder QEdark_examples/, which have been chosen to introduce the user into several features of QEdark.

5. Previous knowledge of Quantum ESPRESSO is highly recommended. There are plenty of tutorials and examples at the link http://www.quantum-espresso.org/tutorials/

QEdark_1k execution

Look inside the folder QEdark_examples/ex_1k/. There you find a help script to run the code on a Sun Grid Engine.

QEdark quick installation guide

1. Download QuantumESPRESSO v.5.1.2 from http://www.qe-forge.org/gf/download/frsrelease/185/753/espresso-5.1.2.tar.gz

2. Modify pwscf.f90 by including the code line

    call qedark()
   

   just above the line

    CALL stop_run( exit_status )
   

3. Modify PW/src/Makefile to include dependencies on two new files. Simply add

    qedark.o \
    qedark_routines.o \
    qedark_f2.o \
    qedark_multimass.o \
    qedark_read_input.o \
   

   directly below

    wyckoff.o \
   

4. Copy the files qedark.f90, qedark_routines.f90, qedark_f2.f90 and qedark_multimass.f90 from QEdark_files into Quantum ESPRESSO's directory PW/src/

5. Run configure script in QE main directory as

    ./configure --disable-parallel
   

   For OpenMP multithreaded version, run configure as

    ./configure --disable-parallel --enable-openmp
   

   QEdark v1.0 does not support OpenMPI parallelization

6. Compile by typing the following command in QE main directory

    make pw
   

QEdark_1k installation guide

edit Julian Lukwata 10.08.2017

1. Download QuantumESPRESSO v.5.1.2 from http://www.qe-forge.org/gf/download/frsrelease/185/753/espresso-5.1.2.tar.gz and unpack it

   tar -xvzf espresso-5.1.2.tar.gz
   

2. Go in folder espresso-5.1.2/PW/src/

   cd espresso-5.1.2/PW/src/
   

   Create the a copie pwscf_qedark_1k.f90 of pwscf.f90

   cp pwscf.f90 pwscf_dark_1k.f90
   

3. Open the file and rename the program from pwscf to pwscf_dark_1k, you have to do it one time at the beginning and a second time at the end.

   insert the line

   call qedark_1k()
   

   directly above

   call stop_run( exit_status )
   

   if there is a line

   call qedark()
   

   remove it

4. You can choose if

   1. just copy the file Makefile into the QuatumESPRESSO folder PW/src/.

       cp ../../../QEdark_files/Makefile ./
      

      It contains the instructions for QEdark and QEdark_1k So you need to do the instruction 2) & 4) of the QEdark installation guide above or if you only want QEdark_1k

   2. you can edit the Makefile manually. Insert in ./Makefile following lines.

      Below

      PWOBJS = \
      pwscf.o
      

      insert the lines

      PWDARKOBJS = \
      pwscf_dark_1k.o
      
      DARK1KSUMOBJS = \
      qedark_1k_sum.o
      
      DARK1KMULTIOBJS = \
      qedark_1k_multimass.o
      

      Below

      wyckoff.o \
      

      insert the lines

      qedark_read_input.o \
      qedark_routines.o \
      qedark_1k.o \
      qedark_1k_f2.o \
      qedark_1k_f2_3d.o \
      qedark_1k_f2_sum.o \
      qedark_1k_multimass_sub.o \ 
      

      Replace

      all : tldeps pw.x manypw.x generate_vdW_kernel_table.x generate_rVV10_kernel_table.x
      

      with

      all : tldeps pw.x pw_dark_1k.x qedark_1k_sum.x qedark_1k_multimass.x manypw.x generate_vdW_kernel_table.x generate_rVV10_kernel_table.x
      

      Below the expression

      pw.x:...
      

      insert the lines

      pw_dark_1k.x : $(PWDARKOBJS) libpw.a $(LIBOBJS) $(QEMODS)
              $(LD) $(LDFLAGS) -o $@ \
                 $(PWDARKOBJS) libpw.a $(QEMODS) $(LIBOBJS) $(LIBS)
              - ( cd ../../bin; ln -fs ../PW/src/$@ . )
      
      qedark_1k_sum.x : $(DARK1KSUMOBJS) libpw.a $(LIBOBJS) $(LIBS)
              $(LD) $(LDFLAGS) -o $@ \
                      $(DARK1KSUMOBJS) libpw.a $(QEMODS) $(LIBOBJS) $(LIBS)
              - ( cd ../../bin; ln -fs ../PW/src/$@ . )
      
      qedark_1k_multimass.x : $(DARK1KMULTIOBJS) libpw.a $(LIBOBJS) $(LIBS)
              $(LD) $(LDFLAGS) -o $@ \
                      $(DARK1KMULTIOBJS) libpw.a $(QEMODS) $(LIBOBJS) $(LIBS)
              - ( cd ../../bin; ln -fs ../PW/src/$@ . )
      

      Save the file.

5. Copy the files qedark_1k.f90, qedark_1k_f2.f90, qedark_1k_f2_3d.f90, qedark_f2_1k_sum.f90, qedark_1k_multimass_sub.f90 and qedark_1k_multimass.f90 form QEdark_files into the QE folder PW/src/.

   cd ../../../QEdark_files
   cp qedark_1k* qedark_routines.f90 qedark_read_input.f90 ../espresso-5.1.2/PW/src/
   

6. Run the configure script in QE main directory as

   cd ../espresso-5.1.2/
   ./configure --disable-parallel
   

7. Compile by typing the following command in QE main directory

   make pw