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== General keywords == === Keyword1 === {{{#!wiki xxx }}} === Keyword2 === {{{#!wiki xxx }}} == Expert keywords == === Keyword3 === {{{#!wiki xxx }}} === Keyword4 === {{{#!wiki xxx }}} = Depend Files = || Filename || Description || Format || || || || || = Examples = = Insert latex = You can insert latex formula as {{{#!latex \begin{equation} \rho_{\mu}=\sum_i w_i*\chi_{\mu}(r_i)\chi_{\mu}(r_i) \end{equation} }}} You can also insert a latex formular inline The basis is <<latex($\chi_{\mu}$)>> |
Add new a module into BDF package
Contents
Add a new module into BDF package takes several steps.
1 Prepare you source codes and store it in a directory named "newmodule" .
2 Copy the directory "newmodule" into BDF source code directory $BDFHOME/source.
3 Copy a Makefile from any BDF module directory to "newmodule" to compile and link you program.
4 If you program is linked correctly, you will have a executable file name "newmodule.x" in the directory $BDFHOME/bin.
5 Append a line with the content "newmodule" into the file "$BDFHOME/database/program.dat". This file defines all available BDF modules which will be executed by BDF driver.
6 Edit the file "$BDFHOME/database/xianest.mh". Add your module name "newmodule "into variable PRGLIST.
- PRGLIST = dpdmrpt2 compass xuanyuan mcscf ... newmode
7 Edit the file "$BDFHOME/configure.in", add you module name "newmodule" into variable "xianlistf"
- xianlistf = "class module compass sys_util ... newmodule"
8 Goto directory "$BDFHOME", run command "autoconf" to generate new configure file.