mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-08-24 22:21:45 +02:00
28 lines
1.1 KiB
Plaintext
28 lines
1.1 KiB
Plaintext
|
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
|
||
|
|
pool ./pool
|
||
|
|
basis BFD-T-normf0.bas
|
||
|
|
determinants determinant.det
|
||
|
|
optimize_wavefunction T
|
||
|
|
ncore 0
|
||
|
|
sr_eps 0.1000000000E-02
|
||
|
|
Debug T # default value
|
||
|
|
sr_tau 0.2500000000E-01
|
||
|
|
nspin1 1 # default value
|
||
|
|
energy_tol 0.1000000000E-04
|
||
|
|
opt_method sr_n
|
||
|
|
multiple_adiag F
|
||
|
|
tau 0.3999999911E-01
|
||
|
|
etrial -408.1744362 eV
|
||
|
|
# above item originally: etrial -15.00000000 Ha
|
||
|
|
%block molecule
|
||
|
|
%block molecule
|
||
|
|
5
|
||
|
|
Methane
|
||
|
|
C 0.0000 0.0000 0.0000
|
||
|
|
H 0.5288 0.1610 0.9359
|
||
|
|
H 0.2051 0.8240 -0.6786
|
||
|
|
H 0.3345 -0.9314 -0.4496
|
||
|
|
H -1.0685 -0.0537 0.1921
|
||
|
|
%endblock molecule
|
||
|
|
#:defined? determinants T
|