File: Readme

package info (click to toggle)
gabedit 2.4.8-1
  • links: PTS, VCS
  • area: main
  • in suites: jessie, jessie-kfreebsd
  • size: 14,768 kB
  • ctags: 14,922
  • sloc: ansic: 291,210; cpp: 2,081; sh: 1,111; makefile: 521; csh: 181
file content (24 lines) | stat: -rw-r--r-- 1,298 bytes parent folder | download | duplicates (7)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
/**************************************************************************************************
 * At this directory you have 2 programs : 
 * 1-> createMPQCLibFileForGabedit.c 
 * 2-> createMPQCLibFunctionForGabedit.c
 *
 * 1) createMPQCLibFileForGabedit.c is a program for create mpqcBasis file.
 * For this : put createMPQCLibFileForGabedit.c in the server where MPQC is installed.
 * Compile this program : cc -o createMPQCLibFileForGabedit createMPQCLibFileForGabedit.c 
 *
 * from MPQCDirectory/src/lib/chemistry/qc/basis/gaussbas.h get
 * the table of basis, delete <table> keyword, </table> keyword and
 * the first line of table (title : Element ...)
 * save this file in mpqc.bas
 *
 * Type the following order : ./createMPQCLibFileForGabedit
 * createMPQCLibFileForGabedit.c create mpqcBasis file.
 * Put this file (mpqcBasis) in .gabedit.1.2.x directroy
 * .gabedit.1.2.x is a directory created by gabedit at your local station at your home directory
 * x is the number of micro version of gabedit (x=0, 1, 2, 3, 4, 5, 6, 7, 8 or 9)
 *
 *
 * 2) createMPQCLibFunctionForGabedit.c is a program for create a function of MPQCLib.c file
 * this file is util only for Gabedit developers
***************************************************************************************************/