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index.md
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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)|
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| **License** | ![Github license](https://img.shields.io/github/license/TREX-CoE/fparser)|
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<!--
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-- Build ![Github workflow](https://img.shields.io/github/workflow/status/TREX-CoE/fparser/CI)
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- top language ![languages](https://img.shields.io/github/languages/count/TREX-CoE/fparser)
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- contributors ![Contributors](https://img.shields.io/github/contributors/TREX-CoE/fparser)
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- Issues ![Github issues](https://img.shields.io/github/issues/TREX-CoE/fparser)
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- /github/workflow/status/:user/:repo/:workflow
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- Pull Requests ![Github Pull Requests](https://img.shields.io/github/issues-pr/TREX-CoE/fparser)
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- Forks ![Github forks](https://img.shields.io/github/forks/TREX-CoE/fparser)
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- Stars ![Github stars](https://img.shields.io/github/stars/TREX-CoE/fparser)
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- tag ![Last release tag](https://img.shields.io/github/v/tag/TREX-CoE/fparser)
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- Repo size ![Repo Size](https://img.shields.io/github/repo-size/TREX-CoE/fparser)
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- Code size ![Code Size](https://img.shields.io/github/languages/code-size/TREX-CoE/fparser)
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- Commit Status ![commit-status](https://img.shields.io/github/commit-status/TREX-CoE/fparser/minimal/17440cdde4fea69ee3136256e82fabf94304c967)
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- Last Commit ![Last Commit](https://img.shields.io/github/last-commit/TREX-CoE/fparser)
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- Commit Activity ![Commit Activity](https://img.shields.io/github/commit-activity/w/TREX-CoE/fparser)
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- Main Language ![Main Language](https://img.shields.io/github/languages/top/TREX-CoE/fparser)
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- Downloads ![Downloads](https://img.shields.io/github/downloads/TREX-CoE/fparser/total)
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- Contributors ![Contributors](https://img.shields.io/github/contributors/TREX-CoE/fparser)
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- Deployment ![Deployment](https://img.shields.io/github/deployments/TREX-CoE/fparser/stage)
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- Code Quality ![Code Quality](https://img.shields.io/scrutinizer/quality/github/TREX-CoE/fparser)
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-->
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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:
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` %include global.inp`
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`%include global.inp`
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2. Include a data file for parser to read using:
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` load label filename`
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`load label filename`
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3. Here, depending upon the label, parser will provide the filename. For example,
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` load basis cc-pvtz.gbs`
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`load basis cc-pvtz.gbs`
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4. Read molecular coordinates directly from the input file using
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5. Read molecular coordinates from an external .xyz file using
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` %block molecule < benzene.xyz `
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`%block molecule < benzene.xyz`
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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.
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` optimize_wavefunction true`
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`optimize_wavefunction true`
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8. Single and Double precision numbers along with numbers in scientific format can be read using the `fdf_get()` function.
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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.
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` sr_tau = fdf_get('sr_tau', 0.025d0)`
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`sr_tau = fdf_get('sr_tau', 0.025d0)`
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` nspin1 = fdf_get('nspin1', 1)`
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`nspin1 = fdf_get('nspin1', 1)`
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` opt_method = fdf_get('opt_method', "sr_n")`
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`opt_method = fdf_get('opt_method', "sr_n")`
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` multiple_adiag = fdf_get('multiple_adiag', .false.)`
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`multiple_adiag = fdf_get('multiple_adiag', .false.)`
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10. Units can be specified to variables. Unit conversion is possible at the parsing.
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If the input file has `etrial = -15 Ha` entry, the `etrial` variable can be assigned values using the `fdf_physical` function with unit conversion.
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` etrial = fdf_physical('etrial', -20.d0, 'eV')`
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`etrial = fdf_physical('etrial', -20.d0, 'eV')`
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11. List of public functions available for parsing the data:
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