TREX/fparser

mirror of https://github.com/TREX-CoE/fparser.git synced 2025-01-08 04:19:38 +01:00

Ravindra Shinde 69496b3bb6 clean up

2021-03-25 16:33:48 +01:00

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Configuration file (markdown format)

No category

A string containing a filename
```
  filename = 'another_file'
```

general

a basis file with its location
```
  basis = './pool/BFD-T-normf0'
```
output directory
```
  output_directory = './'
```
a pool directory containing required files
```
  pool = './pool'
```
a pseudopotential file with its location
```
  pseudo = './pool/BFD'
```

mixed

Maximum iterations
```
  maximum_iterations = 1000
```
Restart VMC ?
```
  restart_vmc = T
```

Trial energies

  trial_energy =    12.000000    12.400000    12.600000    12.800000    13.000000

Energy unit
```
  unit = 'Ha'
```

No category

Molecule’s coordinates in xyz file format
```
  molecule = 'benzene.xyz'
```

optimization_flags

optimize ci
```
  optimize_ci = T
```
optimize jastrow
```
  optimize_jastrow = T
```
optimize orbitals
```
  optimize_orbitals = T
```
optimize wavefunctions
```
  optimize_wavefunction = F
```

No category

A string containing a filename

  title = 'A sample champ input file specification in config format'