mirror of https://github.com/QMCPACK/qmcpack.git
17 lines
539 B
Plaintext
17 lines
539 B
Plaintext
Wave Function Generation & Conversion
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Step 1. gms: GAMESS run to generate Slater determinant of Hartree-Fock orbitals
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Step 2. convert: use convert4qmc to convert GAMESS output to QMCPACK input wave function,
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use the --add3BodyJ to include a 3-body Jastrow term.
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*Step 3. ../pseudo
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convert BFD pseudopotential from GAMESS format to QMCPACK format
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Step 4. opt: optimize Jastrow coefficients
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Diffusion Monte Carlo Systematic Biases
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====
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Step 5. dmc_timestep: check timestep bias
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Step 6. dmc_walkers : check population control bias
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