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MakefileH A D30-Nov-20201.1 KiB7054

README.mdH A D30-Nov-20201.1 KiB2617

TODO_upflib.mdH A D30-Nov-20201.1 KiB3328

atom.f90H A D30-Nov-2020887 284

atomic_number.f90H A D30-Nov-20203.8 KiB10870

casino2upf.f90H A D30-Nov-20202.5 KiB8647

casino_pp.f90H A D30-Nov-202017 KiB669454

emend_upf.f90H A D30-Nov-20203 KiB9251

fixfiles.pyH A D30-Nov-20202.5 KiB9476

gth.f90H A D30-Nov-202025.2 KiB859578

hgh2qe.f90H A D30-Nov-202027.9 KiB855562

make.dependH A D30-Nov-20202.8 KiB106105

pseudo_types.f90H A D30-Nov-202014.4 KiB312237

radial_grids.f90H A D30-Nov-202013.7 KiB425247

read_cpmd.f90H A D30-Nov-202020.7 KiB672530

read_fhi.f90H A D30-Nov-202011.7 KiB388284

read_ncpp.f90H A D30-Nov-202010.4 KiB341236

read_upf_new.f90H A D30-Nov-202029.8 KiB840622

read_upf_schema.f90H A D30-Nov-202038.9 KiB918694

read_upf_v1.f90H A D30-Nov-202025.6 KiB819532

read_upf_v2.f90H A D30-Nov-202037.9 KiB961742

read_uspp.f90H A D30-Nov-202030.6 KiB875550

simpsn.f90H A D30-Nov-20204.3 KiB13967

splinelib.f90H A D30-Nov-20208.1 KiB294157

upf.f90H A D30-Nov-20207.3 KiB216111

upf_auxtools.f90H A D30-Nov-20204.8 KiB15098

upf_const.f90H A D30-Nov-20201.2 KiB4315

upf_erf.f90H A D30-Nov-20203.8 KiB10765

upf_error.f90H A D30-Nov-20201.5 KiB5022

upf_free_unit.f90H A D30-Nov-20202.7 KiB8937

upf_invmat.f90H A D30-Nov-20201.4 KiB5322

upf_io.f90H A D30-Nov-2020673 256

upf_kinds.f90H A D30-Nov-2020753 238

upf_kinds.hH A D30-Nov-2020373 109

upf_parallel_include.f90H A D30-Nov-2020667 265

upf_params.f90H A D30-Nov-2020545 216

upf_to_internal.f90H A D30-Nov-20205.2 KiB15976

upf_utils.f90H A D30-Nov-20206.2 KiB234103

upfconv.f90H A D30-Nov-20208 KiB245179

uspp.f90H A D30-Nov-202012.8 KiB392230

virtual_v2.f90H A D30-Nov-202021.4 KiB667390

write_upf.f90H A D30-Nov-20203.1 KiB6424

write_upf_new.f90H A D30-Nov-202031.3 KiB889657

write_upf_schema.f90H A D30-Nov-202034.7 KiB825650

write_upf_v2.f90H A D30-Nov-202030.4 KiB750550

xmltools.f90H A D30-Nov-202035.1 KiB1,206734

ylmr2.f90H A D30-Nov-20203.8 KiB13865

README.md

1
2# Library of pseudopotential code
3
4This directory contains a library of pseudopotential-related code,
5extracted from the Quantum ESPRESSO distribution. This library is
6almost stand-alone, except for the usage of FoX modules and routines,
7for some calls to LAPACK routines, and for the need to include a
8suitable `../make.inc` file in Makefile. Other than this, it can be
9independently compiled.
10
11Currently, it includes basic definitions of the UPF (Unified Pseudopotential
12File) format and I/O operations on them. UPF specifications are here:
13http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format
14
15In addition to the `libupf.a` library, two executable utilities are produced:
16
17- `upfconv.x`, converting pseudopotentials in other formats into UPF:
18   see `upfconv.x -h` for more
19
20- `virtual_v2.x`, courtesy Jingyang Wang (jw598@cornell.edu), generates
21   an averaged pseudopotential suitable for Virtual Crystal Approximation
22
23A python script `fixfile.py` is also present, to remove undesired `&`
24characters from UPF files that hinder their parsing by xml tools.
25
26