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71 lines
1.6 KiB
Plaintext
71 lines
1.6 KiB
Plaintext
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
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nextorb 280
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nblk_max 200
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nopt_iter 2
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sr_tau 1.023
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sr_eps 0.001
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sr_adiag 0.05
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energy_tol 0.0
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opt.optimize_wavefunction no
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opt.optimize_ci No
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opt.optimize_jastrow yes
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opt.optimize_orbitals False
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# The sub blocks currently does not parse.
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%block general
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pool_directory pool
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pseudopotential BFD
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basis BFD-T-normf0
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%endblock
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%block mixed
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max_iteration 3
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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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phonon-energy 344 cm**-1
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%endblock
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# Read molecule's geometry directly from the xyz file
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# molecule caffeine.xyz
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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 0.00000
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H 0.00000 2.49029 0.00000
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C -1.21479 0.70136 0.00000
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H -2.15666 1.24515 0.00000
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C -1.21479 -0.70136 0.00000
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H -2.15666 -1.24515 0.00000
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C 0.00000 -1.40272 0.00000
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H 0.00000 -2.49029 0.00000
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C 1.21479 -0.70136 0.00000
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H 2.15666 -1.24515 0.00000
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C 1.21479 0.70136 0.00000
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H 2.15666 1.24515 0.00000
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%endblock
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# %include pool/BFD-T.bfinfo
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### To be implemented (large file reading support, possibly hdf5 files)
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#%include TZ_1M_500.det
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#%include jastrow_good_b3lyp.0
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