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Ravindra Shinde 2022-06-09 09:44:28 +02:00 committed by GitHub
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| **Info** | ![Last release tag](https://img.shields.io/github/v/tag/TREX-CoE/fparser) ![Github forks](https://img.shields.io/github/forks/TREX-CoE/fparser) ![Github stars](https://img.shields.io/github/stars/TREX-CoE/fparser) ![Main Language](https://img.shields.io/github/languages/top/TREX-CoE/fparser) ![Repo Size](https://img.shields.io/github/repo-size/TREX-CoE/fparser) ![Code Size](https://img.shields.io/github/languages/code-size/TREX-CoE/fparser)|
| **License** | ![Github license](https://img.shields.io/github/license/TREX-CoE/fparser)|
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This repository contains a modern Fortran-based input file parser. It uses a modified libfdf library.
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1. Include another input file for parser to read using:
` %include global.inp`
`%include global.inp`
2. Include a data file for parser to read using:
` load label filename`
`load label filename`
3. Here, depending upon the label, parser will provide the filename. For example,
` load basis cc-pvtz.gbs`
`load basis cc-pvtz.gbs`
4. Read molecular coordinates directly from the input file using
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5. Read molecular coordinates from an external .xyz file using
` %block molecule < benzene.xyz `
`%block molecule < benzene.xyz`
6. Group certain keywords using the %module construct
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7. Logical variables accept `true`, `TRUE`, `T`, `.true.` as valid keywords for `True`. The `fdf_boolean` function can also take "1" as true and "0" as false from the input.
` optimize_wavefunction true`
`optimize_wavefunction true`
8. Single and Double precision numbers along with numbers in scientific format can be read using the `fdf_get()` function.
The second number in the bracket denotes the default value.
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9. Floats/integers/strings/booleans can be parsed generically using the interface `fdf_get()` function. Strings are limited to 132 characters per line.
` sr_tau = fdf_get('sr_tau', 0.025d0)`
`sr_tau = fdf_get('sr_tau', 0.025d0)`
` nspin1 = fdf_get('nspin1', 1)`
`nspin1 = fdf_get('nspin1', 1)`
` opt_method = fdf_get('opt_method', "sr_n")`
`opt_method = fdf_get('opt_method', "sr_n")`
` multiple_adiag = fdf_get('multiple_adiag', .false.)`
`multiple_adiag = fdf_get('multiple_adiag', .false.)`
10. Units can be specified to variables. Unit conversion is possible at the parsing.
If the input file has `etrial = -15 Ha` entry, the `etrial` variable can be assigned values using the `fdf_physical` function with unit conversion.
` etrial = fdf_physical('etrial', -20.d0, 'eV')`
`etrial = fdf_physical('etrial', -20.d0, 'eV')`
11. List of public functions available for parsing the data: