..
Makefile
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
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
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
fixfiles.py
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
gth.f90
More missing initializations in old formats, leading to strange errors
2020-05-02 13:58:25 +00:00
hgh2qe.f90
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
make.depend
version.h renamed qe_version.h to prevent conflicts with other software
2020-08-12 09:19:29 +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_new.f90
Added comment explaining why the array is set to zero and what should be done
2020-09-01 13:59:09 +00:00
read_upf_schema.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +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
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +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
splinelib.f90
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
upf.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +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
WIP: FoX replacement for pseudo-lib
2020-06-03 12:54:30 +02:00
uspp.f90
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
virtual_v2.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
write_upf.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
write_upf_new.f90
version.h renamed qe_version.h to prevent conflicts with other software
2020-08-12 09:19:29 +02:00
write_upf_schema.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
write_upf_v2.f90
FoX is no longer used to read and write pseudopotential files, unless
2020-08-31 16:46:18 +00:00
xmltools.f90
Improved handling of an error case, improved printout of debug information
2020-08-25 18:00:20 +02:00