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Added TRANSFILE option to the config-parser

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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
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24
python/vasp/inpconf.py
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@ -57,7 +57,8 @@ class ConfigParameters:
self.sh_optional = {
'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 = {
'shells': ('shells', lambda s: map(int, s.split())),
@ -167,6 +168,21 @@ class ConfigParameters:
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()
@ -176,10 +192,10 @@ class ConfigParameters:
"""
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
range is taken to be equal to EMIN, EMAX of a shell.
2. One integer (number of energy points). In this case the energy
range is taken to be equal to EMIN, EMAX of a shell.
The parser returns a dictionary:
{'n_points': int,