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64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
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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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basis BFD-T-normf0
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%endmodule
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# Include another input file
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%include global.inp
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# load the data files using "load"
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load basis BFD-T-normf0.bas
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load determinants TZ_1M_500.det
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# Option 1 (higher priority compared to option 2)
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%block molecule < caffeine.xyz
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# Option 2
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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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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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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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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
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%module optimization
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optimize_wavefunction 1
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optimize_ci false
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optimize_jastrow yes
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optimize_orbitals true
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sr_tau 0.025
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sr_eps 0.001
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sr_adiag 0.01
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energy_tol 1.0E-5
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ncore 0 no_active 0
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nextorb 280 ; nblk_max 200
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nopt_iter 2
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opt_method sr_n
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multiple_adiag no
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%endmodule
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%module DMC
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tau = 0.04
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etrial = -15 Ha
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%endmodule
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