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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)| | **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)|
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This repository contains a modern Fortran-based input file parser. It uses a modified libfdf library. 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: 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: 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, 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 4. Read molecular coordinates directly from the input file using
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5. Read molecular coordinates from an external .xyz file using 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 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. 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. 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. 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. 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. 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. 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: 11. List of public functions available for parsing the data: