Behavior of each utility¶
Utility fourier
¶
This utility is used as follows:
$ ${PATH}/fourier ${NAMELIST} ${GEOMETRY}
where ${PATH}
is the path to the directory where
the executable fourier
exists,
${NAMELIST} is the NameList input-file name of /mVMC, and
${GEOMETRY} is the path to the Geometry file.
The behavior of this utility is slightly different between the correlation functions from
each mode of (Lanczos, TPQ, Full diagonalization, LOBCG)
and mVMC.
In the following cases, we assume that
CDataFileHead
in the ModPara input file is "zvo"
(default).
HPhi-Lanczos¶
In this case, HPhi
writes correlation functions to the files
zvo_cisajs.dat
(one body) and zvo_cisajscktalt.dat
(two body)
in output/
directory.
fourier
utility reads this files, performs the Fourier transformation, and
generate single file zvo_corr.dat
in output/
directory.
HPhi-TPQ¶
HPhi
writes correlation functions to files
zvo_cisajs_run*step*.dat
(one body), zvo_cisajscktalt_run*step*.dat
(two body)
at each trial and TPQ step to the output/
directory.
fourier
utility reads the one- and the two-body correlation function at each trial/TPQ-step,
and performs Fourier transformation, and
write to a file zvo_corr_run*step*.dat
in output/
directory.
HPhi-Full diagonalization and LOBCG¶
HPhi
writes correlation functions to files
zvo_cisajs_eigen*.dat
(one body) and zvo_cisajscktalt_eigen*.dat
(two body)
for each wavefunction to the output/
directory.
fourier
utility reads the one- and the two-body correlation function at each state
and performs Fourier transformation, and
write to a file zvo_corr_eigen*.dat
in output/
.
mVMC¶
vmc.out
performs calculations according to the input parameters NDataIdxStart
and NDataQtySmp
in ModPara
file, and it generates
zvo_cisajs_???.dat
(one body) and zvo_cisajscktalt_???.dat
(two body)
in output/
directory.
fourier
utility reads all of these files, performs Fourier transformation,
computes the average
and the standard error
of the real- and imaginary-part of each correlation function, and
writes them to a file zvo_corr_eigen*.dat
in output/
directory.
Utility corplot
¶
This utility is used as follows:
$ ${PATH}/corplot ${CORR1} ${CORR2} ${CORR3} ...
where ${PATH}
is the path to the directory which contains the executable corplot
,
${CORR1}, ${CORR2}, ${CORR3}, ... are Correlation functions in the primitive Brillouin zone files
generated by the utility fourier
.
Therefore, this utility can plot multiple files simultaneously
(for example, to study the temperature dependence in the TPQ calculation).