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Introduction
QmcMol
a Quantum Monte-Carlo Program for Molecules
Short Presentation
version: October 23, 2003
Introduction
The Program Source Files
Compiling
Portability
Makefile
Environment Variables
Running
QmcMol
The Input File(s)
Title
The Results File
The Commands
exit or stop
Comments
How the Commands work
Including Input Files in Input Files
Interpolation and Symbols
The Output (log-)File
Files
File Types
Programming
General Philosophy
Objects Management
Arrays for Objects Information
Routine Headers
Creating a new Object
Writing a new menu
Writing a new subroutine
l_here
die, require, ensure
includes
Scalar Objects
File Management
Tools implemented inside QmcMol
Debugging a subroutine from the Input
Analyzing the routine stack when QmcMol dies
Using command line
Tracing subroutines calls hierarchy from Input
Getting the cpu time spent in a subroutine from Input
Tools from outside QmcMol
control_mod module
Already Declared Scalars
Doing a Quantum MonteCarlo Run
Bugs Report
The Parser
Bibliography
About this document ...
colonna 2003-10-23
