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47 lines
1.9 KiB
Plaintext
47 lines
1.9 KiB
Plaintext
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
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pool ./pool
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basis BFD-T-normf0.bas
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determinants TZ_1M_500.det
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optimize_wavefunction T
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ncore 0
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sr_eps 0.1000000000E-02
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Debug T # default value
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sr_tau 0.2500000000E-01
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nspin1 1 # default value
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energy_tol 0.1000000000E-04
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opt_method sr_n
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multiple_adiag F
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tau 0.3999999911E-01
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etrial -408.1744362 eV
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# above item originally: etrial -15.00000000 Ha
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%block molecule
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%block molecule
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24
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molecule 1,3,7-Trimethylpurine-2,6-dione
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N 1.5808 0.7027 -0.2279
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C 1.7062 -0.7374 -0.2126
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N 0.5340 -1.5671 -0.3503
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C 0.3231 1.3600 0.0274
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C -0.8123 0.4553 0.0817
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C -0.6967 -0.9322 -0.0662
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N -2.1886 0.6990 0.2783
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C -2.8512 -0.5205 0.2532
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N -1.9537 -1.5188 0.0426
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C 0.6568 -3.0274 -0.1675
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O 2.8136 -1.2558 -0.1693
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O 0.2849 2.5744 0.1591
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C -2.8096 2.0031 0.5032
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C 2.8301 1.5004 -0.1968
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H -3.9271 -0.6787 0.3762
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H 1.4823 -3.4046 -0.7865
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H -0.2708 -3.5204 -0.4868
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H 0.8567 -3.2990 0.8788
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H -2.4123 2.7478 -0.2017
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H -2.6042 2.3621 1.5221
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H -3.8973 1.9344 0.3695
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H 3.5959 1.0333 -0.8314
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H 3.2249 1.5791 0.8255
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H 2.6431 2.5130 -0.5793
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%endblock molecule
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#:defined? determinants T
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