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This commit is contained in:
Ravindra Shinde 2021-03-25 10:05:51 +01:00
parent cae507dbdf
commit 195b4b89a5
2 changed files with 17 additions and 13 deletions
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21
src/test-champ.inp
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@ -1,22 +1,23 @@
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP" %module general
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
pool ./pool pool ./pool
pseudopot BFD pseudopot BFD
basis BFD-T-normf0 basis BFD-T-normf0
%endmodule
%include global.inp %include global.inp
load basis BFD-T-normf0.bas load basis BFD-T-normf0.bas
#load determinants TZ_1M_500.det #load determinants TZ_1M_500.det
#load molecule benzene.xyz
#%block molecule < caffeine.xyz #%block molecule < caffeine.xyz
load molecule benzene.xyz %block molecule
12
%block Coordinates some optional comment or a blank line
C 0.00000 1.40272 0 C 0.00000 1.40272 0
H 0.00000 2.49029 0 H 0.00000 2.49029 0
C -1.21479 0.70136 0 C -1.21479 0.70136 0

9
src/test-champ.out
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@ -1,6 +1,6 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool pool ./pool
molecule benzene.xyz molecule default.xyz # default value
pseudopot default.psp # default value pseudopot default.psp # default value
basis BFD-T-normf0.bas basis BFD-T-normf0.bas
determinants default.det # default value determinants default.det # default value
@ -32,7 +32,10 @@ etrial -408.1744362 eV
# above item originally: etrial -15.00000000 Ha # above item originally: etrial -15.00000000 Ha
excess_charge 0 # default value excess_charge 0 # default value
multiplicity 1 # default value multiplicity 1 # default value
%block Coordinates %block molecule
%block molecule
12
some optional comment or a blank line
C 0.00000 1.40272 0 C 0.00000 1.40272 0
H 0.00000 2.49029 0 H 0.00000 2.49029 0
C -1.21479 0.70136 0 C -1.21479 0.70136 0
@ -45,6 +48,6 @@ multiplicity 1 # default value
H 2.15666 -1.24515 0 H 2.15666 -1.24515 0
C 1.21479 0.70136 0 C 1.21479 0.70136 0
H 2.15666 1.24515 0 H 2.15666 1.24515 0
%endblock Coordinates %endblock molecule
#:block? determinants F #:block? determinants F
#:defined? determinants F #:defined? determinants F