Modules II

 The program package QIRM can be used to simulate the volme as well as the surface of a specific material. Phonons can be simulated as far as the size of the simulation cell is able to represent the wave vector. First studies of the electron-phonon coupling have been performed with this code, too. In this package also the old version (Harald Eckstein`s) is included because some of the old features have not been implemented in the new version. Some of the modules have been completely changed, some only slightly varied.

Section 2.1 contains the names of the new modules in parenthesis ,,[...]`` appearing after the old modules that refer to the same task. Here, all the modules are listed by their new names with short remarks describing either their task or referring to the old modules explained in 2.1.

bhrbgsahga:

A main program for a batch run; it replaces `gsahga' for the layer resolved bulk (first `b') by programming the three-dimensional lattice from a layer basis; `stdout' is deviated to `DSGSAHGA_OUTPUT6.???' (second `b' for batch).

bhrgitq:

Replaces `gitsc'; it does the backfolding for orthorhombic 3D periodicity, i.e. bulk.

bhrgsahga:

The same as `bhrbgsahga', but without piping `stdout'.

hrakf:

Replaces `akf'; name of input file has been changed.

hraqd:

Replaces `aqd' for equidistant tabulating; only with `stdout' piping.

hrbdsgsahga:

A main program for batch; replaces `gsahga' for the surface using a layer resolved thin slab (letters `ds'); `stdout' deviated to `DSGSAHGA_OUTPUT6.???'.

hrbsvewtab:

A main program for batch; tabulates the layer resolved Ewald potential for surface and bulk excluding the zeroth order superlattice displacement; piping `stdin' to `SVEWTAB.INP'; works analogously as `vewtab'.

hrbsvewtab_z0:

A main program for batch as `hrbsvewtab', but with variable thickness of jellium z<sub>0</sub> (user input); for jobcard see  `muster.hrsvewtab_z0.job'.

hrbvewtab:

A main program analogous to `hrbsvewtab'; calculates the 3D Ewald potential for orthorhombische geometry without derivative; `stdin' deviated to `VEWTAB.INP'; works analogously as `vewtab'.

hrdsgsahga:

as `hrbdsgsahga', for interactive use, and consequently without `stdout' piping.

hrdumtime:

Copy of `dumtime' as dummy for time measurement.

hrgeo:

Constructs the lattice vectors etc. for 2D or 3D orthorhombic symmetry (input dependent); primitive translations of the lattice of the nuclei is hardcoded.

hrgeosc:

analogous to `hrgeo' for simple cubic as special orthorhombic lattice; for testing purposes.

hrforran:

Copy of `forran' for generation of random numbers with `ran(i)'.

hrgitq:

Replaces `gitsc'; it does the backfolding for orthorhombic 2D periodicity, i.e. surface.

hrgitter:

Replaces `gitter'; essential aid for initialization, calculation, and organization of the distances in almost every subroutine.

hrham:

Replaces `ham'; completing subroutine `ECNSTINIT'; new subroutine `POTKKS' for the direct (zeroth order of superlattice) term between all nuclei; new subroutines `EJDP*' to calculate dipole contribution of jellium.

hrhammc:

Replaces `hammc', but partly out of date; is replaced by the next module `hrhammcpt':

hrhammcpt:

Replaces `hammc/hrhammc'; essential change in subroutine `ESET' in constructing the electron-nucleus potential; for the confinement factor in the wave function; interface to modul `hrmmpi' (MPI parallel processing).

hrherskil:

Copy of `herskil'.

hrjastrowu:

Copy of `jastrowu' except I/O and parameter statements.

hrjpuga:

Replaces `jpuga'; a few but important changes in calls to the calculation of the electron-electron part in the Jastrow factor.

hrksw:

Aid for change of coordinates with rotation matrices etc.

hrkswdum:

Dummy for skipping `hrksw', i.e. the unit matrix in the sc case.

hrljpall:

Copy of `ljpall' except change of edge length of primitive cell `WK' to 3D array `WK(3)´.

hrlpha:

Replaces `lpha'; change of `WK' as in `hrljpall'; local variable `HYBCOEF' in subroutines `LPHI*' has been extended by one dimension to denote different nuclei.

hrmc:

Replaces `mc'; single important change is the random choice of the step vector in a rotated coordinate system.

hrmgit110symz:

A main program for generating the lattice files `gitgs*.dat' as e.g. `gitgsquad020208symz.dat' and `gitgsdsduke020208symz.dat' for the ideal and Duke surface of GaAs(110), resp. [make target is hrmgit].

hrmgit110symz_phonon:

Module for generating the lattice files `gitgs*.dat' for the ideal and Duke surface of GaAs(110) with phonon displacements [make target is hrmphgit, main program contained in  `hrtmgit110symz_phonon'].

hrmgit110symz_phonon_bulk:

Module for generating the lattice files `gitgs*.dat' for layer resolved bulk with phonon displacements [make target is hrmphgit_bulk, for main program see  `hrtmgit110symz_phonon'].

hrmgit110symz_phonon_caxis:

Module for generating the lattice files `gitgs*.dat' for the ideal and Duke surface of GaAs(110) with distortion of the perpendicular layer distance. [make target is hrmphgit_caxis, for main program see  `hrtmgit110symz_phonon'].

hrmhsmesh:

A main program to generate a Herman-Skilman grid with user input; e.g. for using another pseudopotential (see `hrvkppnlgsbs*').

hrmmpi:

Interface to MPI processing as MPI_Gather etc.

hrmmpi_dum:

Dummy module replacing `hrmmpi', if MPI is not available. In this case a separate postprocessing of the QMC results is required, see  module `hrtwls' [make target wls].

hrmympp:

Interface to MPP routines.

hrnaqd:

Tabulation and ordering on a non-equidistant grid in the irreducible part of Wigner-Seitz cell of direct space; especially for layer resolved surface and bulk Ewald potentials; assumes orthorhombic 2D or 3D symmetry.

hrnaqd_cdir:

As `hrnaqd' but with T3E compiler directives in subroutines `WSUMVC?' for ``random gather`` from a big data array.

hrphasp:

Ersetzt `phasp'; essential changes related to compression of dangling bond orbitals, especially read-in of new variational parameters; slight changes in I/O, parameter statements, vector `WK(3)' instead of `WK', and 3 component `DEZWK' instead of `EZWK'.

hrpshgs:

Replaces `pshgs'; essential changes of the initialization of the wave function in subroutine `PSIINIT'; read-in of new variational parameters; changed calls to subroutines `PSIN', `LPHIHYB2', `LPHI3HYB2'; can be used for bulk, too.

hrpshgs_dbdummy:

Dummy instead of `hrpshgs'; used for read-in of the variational parameters of the dangling-bond angle only.

hrpszdum:

Copy of `pszdum' except parameter specifications; default for macro 'PSZ'.

hrpsznprdlc:

Module for the analysis of an excited state within the N-particle system:here, delocalized constant function; switching on with macro 'PSZ' dummy input through file 'TMP/NPR.INP'.

hrpsznprdlpw:

Module for the analysis of an excited state within the N-paticle system: here, delocalized plane wave; switching on with macro 'PSZ' and input through file 'TMP/NPRDLPW.INP' or specifically for a processing unit.

hrpsznprlg:

Module for the analysis of an excited state within the N-paticle system: here, localized Gaussian function; switching on with macro 'PSZ' and input through file 'TMP/NPR.INP' or specifically for a processing unit.

hrpwls_*:

Out of date parser programs for the change of shellscript generated QMC output files (tot*,TOT*) in input files (wls*,WLS*) for `hrwls'.

hrpwlsphonon:

Parser program to prepare a regression analysis for phonon calculations; actually calls the module `hrmgit110symz_phonon'.

hrqf:

Module yielding the modelling function for the regression analysis in `hrwls', here a symmetric quadratic form as total energy.

hrslater:

Replaces `slater'; only Fortran90 changes in subroutine `SLASMWS' for performance.

hrsvew:

Replaces `vew' comprising the old purpose; essential changes and generalizations, though external access being unchanged.

hrsvewtab:

A main program as `hrbsvewtab', but interactive `stdin'.

hrsvewtab_z0:

A main program as `hrbsvewtab_z0', but interactive `stdin'.

hrsysmpi:

Replacing MPP routines in favour of MPI routines.

hrsysnomp:

Replacing MPP routines for the case of 1 processor applications withou MPI.

hrt3eran:

Replaces `xran' or `forran'; interface to the random number generator of T3E (ranf, ranset).

hrtimef:

Interface to a time subroutine (T3E: timef), may-be system specific, to get a generic name (TIMEP(T)) is available; on most systems it is necessary to take a difference for getting the run time.

hrtmgit110symz_phonon:

A main program to construct lattice files for phonon-displaced positions, see `hrmgit110symz_phonon'.

hrtwls:

A main program for the regression analysis performed in `hrwls'.

hruti:

Copy of `uti'.

hrvewtab:

A main program analogous to `hrbvewtab', but interactive `stdin'.

hrvkpplgs:

Copy of `vkpplgs' except I/O and parameter statements.

hrvkppnlgs:

Replaces `vkppnlgs; besides I/O and parameter statements essential changes in subroutine `VKPPNLN' at the calculation of distances and calls of the subroutines PSIN' and `JPU'.

hrvkppnlgsbs*:

Analogous to `hrvkppnlgs' for the use of other pseudopotentials; read the pseudopotential data from other input files.

hrwls:

Module for the regression analysis of the QMC data via weighted least square fit; for postprocessing as well as for parallel data exchange with MPI.

hrxran:

Should replace `xran' at a CRAY; actually not running.

hrzptopf:

Yields the confinement factor of the wave function, it is the third part in the wave function besides `hrslater' and `hrjastrowu'; yields also its derivative; read-in of new variational parameters.

hrzptopf_dummy:

Dummy for `hrzptopf'; without function except read-in of variational parameters from input unit 5.

hrzusdum:

Copy of `zusdum'.

hrzustypz:

Testmodule for backfolding the cube corners of the random steps.

hrzustypz:

Testmodule for output of some geometric variables.

hrzuszsamp:

Additional module for the analysis of the z-resolved electron density.