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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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%module general
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title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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pool ./pool
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pseudopot BFD
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basis BFD-T-normf0
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pool ./pool
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pseudopot BFD
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basis BFD-T-normf0
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%endmodule
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%include global.inp
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load basis BFD-T-normf0.bas
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#load determinants TZ_1M_500.det
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#load molecule benzene.xyz
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#%block molecule < caffeine.xyz
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load molecule benzene.xyz
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%block Coordinates
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%block molecule
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12
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some optional comment or a blank line
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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pool ./pool
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molecule benzene.xyz
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molecule default.xyz # default value
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pseudopot default.psp # default value
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basis BFD-T-normf0.bas
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determinants default.det # default value
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@ -32,7 +32,10 @@ etrial -408.1744362 eV
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# above item originally: etrial -15.00000000 Ha
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excess_charge 0 # default value
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multiplicity 1 # default value
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%block Coordinates
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%block molecule
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%block molecule
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12
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some optional comment or a blank line
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C 0.00000 1.40272 0
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H 0.00000 2.49029 0
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C -1.21479 0.70136 0
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@ -45,6 +48,6 @@ multiplicity 1 # default value
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H 2.15666 -1.24515 0
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C 1.21479 0.70136 0
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H 2.15666 1.24515 0
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%endblock Coordinates
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%endblock molecule
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#:block? determinants F
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#:defined? determinants F
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