From 5b9bc492e855d1709f64a788e7f81891ca9a4b74 Mon Sep 17 00:00:00 2001 From: Ravindra Shinde Date: Thu, 9 Jun 2022 09:44:28 +0200 Subject: [PATCH] minor changes to webpage --- index.md | 44 +++++++++++--------------------------------- 1 file changed, 11 insertions(+), 33 deletions(-) diff --git a/index.md b/index.md index 2961ccd..2bc3ef5 100644 --- a/index.md +++ b/index.md @@ -5,29 +5,7 @@ | **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)| - - - + This repository contains a modern Fortran-based input file parser. It uses a modified libfdf library. @@ -83,15 +61,15 @@ 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 @@ -116,7 +94,7 @@ 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 @@ -129,7 +107,7 @@ 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. @@ -138,19 +116,19 @@ The second number in the bracket denotes the default value. 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: