Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
parser-gpaw
Commits
9175fb03
Commit
9175fb03
authored
Jun 13, 2016
by
Mikkel Strange
Browse files
conv internal xc names to libxc names
parent
cf3d6a83
Changes
1
Show whitespace changes
Inline
Side-by-side
parser/parser-gpaw/libxc_names.py
0 → 100644
View file @
9175fb03
short_names
=
{
'LDA'
:
'LDA_X+LDA_C_PW'
,
'PW91'
:
'GGA_X_PW91+GGA_C_PW91'
,
'PBE'
:
'GGA_X_PBE+GGA_C_PBE'
,
'PBEsol'
:
'GGA_X_PBE_SOL+GGA_C_PBE_SOL'
,
'revPBE'
:
'GGA_X_PBE_R+GGA_C_PBE'
,
'RPBE'
:
'GGA_X_RPBE+GGA_C_PBE'
,
'BLYP'
:
'GGA_X_B88+GGA_C_LYP'
,
'HCTH407'
:
'GGA_XC_HCTH_407'
,
'WC'
:
'GGA_X_WC+GGA_C_PBE'
,
'AM05'
:
'GGA_X_AM05+GGA_C_AM05'
,
# 'M06-L': 'MGGA_X_M06_L+MGGA_C_M06_L',
# 'TPSS': 'MGGA_X_TPSS+MGGA_C_TPSS',
# 'revTPSS': 'MGGA_X_REVTPSS+MGGA_C_REVTPSS',
'mBEEF'
:
'MGGA_X_MBEEF+GGA_C_PBE_SOL'
}
def
get_libxc_name
(
name
):
if
name
in
short_names
:
libxc_name
=
short_names
[
name
]
else
:
libxc_name
=
name
return
libxc_name
if
__name__
==
'__main__'
:
print
get_libxc_name
(
'LDA'
)
print
get_libxc_name
(
'GGA_X_PBE'
)
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment