TREX/fparser
1
0
Fork 0
mirror of https://github.com/TREX-CoE/fparser.git synced 2024-08-24 22:21:45 +02:00
Code Issues Projects Releases Wiki Activity

uploading trial_output for demonstration

Browse Source
This commit is contained in:
Ravindra Shinde 2021-03-05 08:45:35 +01:00
parent de3a5cfbff
commit b69b89d558
2 changed files with 548 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
src/test-champ.out
View File

@ -1,6 +1,6 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool
molecule caffein.xyz
molecule caffeine.xyz
pseudopot default.psp # default value
basis BFD-T-normf0.bas
determinants TZ_1M_500.det
@ -32,3 +32,33 @@ etrial -408.1744362 eV
# above item originally: etrial -15.00000000 Ha
excess_charge 0 # default value
multiplicity 1 # default value
%block molecule
%block molecule
24
molecule 1,3,7-Trimethylpurine-2,6-dione
N 1.5808 0.7027 -0.2279
C 1.7062 -0.7374 -0.2126
N 0.5340 -1.5671 -0.3503
C 0.3231 1.3600 0.0274
C -0.8123 0.4553 0.0817
C -0.6967 -0.9322 -0.0662
N -2.1886 0.6990 0.2783
C -2.8512 -0.5205 0.2532
N -1.9537 -1.5188 0.0426
C 0.6568 -3.0274 -0.1675
O 2.8136 -1.2558 -0.1693
O 0.2849 2.5744 0.1591
C -2.8096 2.0031 0.5032
C 2.8301 1.5004 -0.1968
H -3.9271 -0.6787 0.3762
H 1.4823 -3.4046 -0.7865
H -0.2708 -3.5204 -0.4868
H 0.8567 -3.2990 0.8788
H -2.4123 2.7478 -0.2017
H -2.6042 2.3621 1.5221
H -3.8973 1.9344 0.3695
H 3.5959 1.0333 -0.8314
H 3.2249 1.5791 0.8255
H 2.6431 2.5130 -0.5793
%endblock molecule
#:defined? determinants T

543
src/trial_output
View File

File diff suppressed because one or more lines are too long