LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2025-01-02 09:35:47 +01:00
Code Issues Releases Wiki Activity

Added TRANSFILE option to the config-parser

Browse Source 
TRANSFILE option provides a filename containing transformation
matrices for all ions of a projected shell.
The parser simply reads the numbers into a 2d-array which is left
for interpretation at a later stage.
This commit is contained in:
Oleg E. Peil 2015-11-11 11:36:09 +01:00
parent a16bafefb6
commit cefaf9dda4
1 changed files with 20 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
python/vasp/inpconf.py
View File

@ -57,7 +57,8 @@ class ConfigParameters:
self.sh_optional = { self.sh_optional = {
'rtransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)), 'rtransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=True)),
'ctransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=False))} 'ctransform': ('tmatrix', lambda s: self.parse_string_tmatrix(s, real=False)),
'transfile': ('tmatrices', self.parse_file_tmatrix)}
self.gr_required = { self.gr_required = {
'shells': ('shells', lambda s: map(int, s.split())), 'shells': ('shells', lambda s: map(int, s.split())),
@ -167,6 +168,21 @@ class ConfigParameters:
return mat return mat
################################################################################
#
# parse_file_tmatrix()
#
################################################################################
def parse_file_tmatrix(self, filename):
"""
Parses a file 'filename' containing transformation matrices
for each ion. The parser returns a raw matrix that will be
interpreted elsewhere because the interpretation depends on
shell parameters.
"""
tmatrices = np.loadtxt(filename)
return tmatrices
################################################################################ ################################################################################
# #
# parse_string_ion_list() # parse_string_ion_list()
@ -176,10 +192,10 @@ class ConfigParameters:
""" """
Two formats are accepted: Two formats are accepted:
# Two floats (energy range) and an integer (number of energy points). 1. Two floats (energy range) and an integer (number of energy points).
# One integer (number of energy points). In this case the energy 2. One integer (number of energy points). In this case the energy
range is taken to be equal to EMIN, EMAX of a shell. range is taken to be equal to EMIN, EMAX of a shell.
The parser returns a dictionary: The parser returns a dictionary:
{'n_points': int, {'n_points': int,