TABLE OF CONTENTS
2.6 Data Retrieval and Loading Functions
DESCRIPTION
- Loading input data from existing pw.x, pp.x, ph.x ... input files
- Loading structure data from pw.x output and XSF files
- Retrieving data from pw.x output
- Retrieving data from XSF files
- Retrieving instances of currently stored input data
User commands for loading input files and retrieving data from QE output and XSF files as well as for retrieving instances of currently stored input data.
Loading input data from existing pw.x, pp.x, ph.x ... input files
List of commands for loading input files into PWTK:
- for pw.x: ::pwtk::pwi::load_fromPWI
- for cw.x: ::pwtk::cpi::load_fromCPI
- for neb.x: ::pwtk::nebi::load_fromNEBI
- for pp.x: ::pwtk::ppi::load_fromPPI
- for dos.x: ::pwtk::di::load_fromDI
- for bands.x: ::pwtk::bi::load_fromBI
- for projwfc.x: ::pwtk::pri::load_fromPRI
- for molecularpdos.x: ::pwtk::mpdi::load_fromMPDI
- for ph.x: ::pwtk::phi::load_fromPHI
- for dynmat.x: ::pwtk::dmi::load_fromDMI
- for matdyn.x: ::pwtk::mdi::load_fromMDI
- for q2r.x: ::pwtk::q2ri::load_fromQ2RI
- for hp.x: ::pwtk::hpi::load_fromHPI
- for turbo_davidson.x => ::pwtk::davi::load_fromDAVI
- for turbo_lanczos.x => ::pwtk::lani::load_fromLANI
- for turbo_eels.x => ::pwtk::eelsi::load_fromEELSI
- for turbo_spectrum.x => ::pwtk::speci::load_fromSPECI
Loading structure data from pw.x output and XSF files
Load atomic positions:
Load cell parameters:
Load cell parameters + atomic positions:
- ::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromPWO
- ::pwtk::pwi::CELL_PARAMETERS_and_ATOMIC_POSITIONS_fromXSF
Inserting and deleting atoms:
For more functionality, see ::pwtk::pwi (also ::pwtk::phi, ::pwtk::ppi, ::pwtk::pri ...)
Retrieving data from pw.x output
Retrieving energies, total forces, etc: see ::pwtk::pwo
Retrieving atomic structural data: see pwo_struct_utils
Retrieving data from XSF files
Retrieving atomic structural data: see xsf_struct_utils
Retrieving instances of currently stored input data
Retrieving individual namelist: ::pwtk::input::namelistGet
Retrieving value of a given namelist's variable: ::pwtk::input::namelistGetVarValue
Retrieving individual card: ::pwtk::input::cardGet
Retrieving only the flag of individual card: ::pwtk::input::cardGetFlags
Retrieving only the content of individual card: ::pwtk::input::cardGetContent
Retrieving atomic structural info/data: see pwi_struct_utils