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Pietro Bonfa cdd440a230 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
..
Makefile Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
README.md [skip-CI] Small update, just to prompt buildbot to rebuild everything! 2020-05-03 22:35:19 +02:00
TODO_upflib.md First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
atom.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
atomic_number.f90 Small correction to pseudopotential converters 2020-05-04 17:28:10 +02:00
casino2upf.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
casino_pp.f90 There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00
emend_upf.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
fixfiles.py First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
gth.f90 Merge branch 'develop' into gpu-develop 2020-05-28 15:19:12 +02:00
hgh2qe.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
make.depend There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00
make.gpu Fixed make dependencies 2020-05-04 10:00:05 +02:00
pseudo_types.f90 POINTER => ALLOCATABLE 2020-04-30 15:43:04 +00:00
radial_grids.f90 Unused routines removed 2020-05-02 09:18:00 +02:00
read_cpmd.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
read_fhi.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
read_ncpp.f90 More missing initializations in old formats, leading to strange errors 2020-05-02 13:58:25 +00:00
read_upf_schema.f90 POINTER => ALLOCATABLE 2020-04-30 15:43:04 +00:00
read_upf_v1.f90 More missing initializations in old formats, leading to strange errors 2020-05-02 13:58:25 +00:00
read_upf_v2.f90 POINTER => ALLOCATABLE 2020-04-30 15:43:04 +00:00
read_uspp.f90 More missing initializations in old formats, leading to strange errors 2020-05-02 13:58:25 +00:00
simpsn.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
simpsn_gpu.f90 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
splinelib.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
splinelib_gpu.f90 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
upf.f90 POINTER => ALLOCATABLE 2020-04-30 15:43:04 +00:00
upf_auxtools.f90 There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00
upf_const.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_erf.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_error.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_free_unit.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_invmat.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_io.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_kinds.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_kinds.h First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_parallel_include.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_params.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upf_to_internal.f90 There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00
upf_utils.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
upfconv.f90 Small correction to pseudopotential converters 2020-05-04 17:28:10 +02:00
uspp.f90 Merge branch 'develop' into gpu-develop (first attempt) 2020-04-29 18:54:24 +02:00
uspp_gpu.f90 Fix compilation of stress and upflib 2020-05-03 21:07:03 +02:00
virtual_v2.f90 POINTER => ALLOCATABLE 2020-04-30 15:43:04 +00:00
write_upf.f90 First compiling version of QE with initial "pseudolib" in upflib/. 2020-04-25 19:13:15 +00:00
write_upf_schema.f90 There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00
write_upf_v2.f90 There was a radial grid in upf%, an additional one with more variables (of 2020-04-28 08:15:50 +00:00

README.md

Library of pseudopotential code

This directory contains a library of pseudopotential-related code, extracted from the Quantum ESPRESSO distribution. This library is almost stand-alone, except for the usage of FoX modules and routines, for some calls to LAPACK routines, and for the need to include a suitable ../make.inc file in Makefile. Other than this, it can be independently compiled.

Currently, it includes basic definitions of the UPF (Unified Pseudopotential File) format and I/O operations on them. UPF specifications are here: http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format

In addition to the libupf.a library, two executable utilities are produced:

  • upfconv.x, converting pseudopotentials in other formats into UPF: see upfconv.x -h for more

  • virtual_v2.x, courtesy Jingyang Wang (jw598@cornell.edu), generates an averaged pseudopotential suitable for Virtual Crystal Approximation

A python script fixfile.py is also present, to remove undesired & characters from UPF files that hinder their parsing by xml tools.