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98 lines
1.9 KiB
Plaintext
98 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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pseudopot BFD
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basis BFD-T-normf0
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# %include global.fdf
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%block molecule < caffeine.xyz
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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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# Initial spaces, in-between tabs do not matter
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max_iteration 2147483647 # Max allowed int
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Energy_Cutoff 500.0 eV
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float_value 3.14e10
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filename 'sample read input.txt'
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# An alternative way to provide coordinates
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%block Coordinates
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C 0.00000 1.40272 0 # can have comments in between or after the data
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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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%block inline_xyz
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3
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sample comment
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O 4.013 0.831 -9.083
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H 4.941 0.844 -8.837
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H 3.750 -0.068 -9.293
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%endblock inline_xyz
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### Two blocks with the same name not supported. Ignored without warning
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%block molecule2 < benzene.xyz %dump
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## To include another file having fdf syntax
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%include temp.fdf
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## Lists
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%block ListBlock
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list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ]
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%endblock ListBlock
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list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 ]
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### Read determinants directly from the .det file
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#%block determinants < TZ_1M_500.det # sample.det
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%block determinants < sample.det
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