convertwf

Description

This command converts a wavefunction to a format specified by an option -to [sd|agps|agpu|pf].

Synopsis

turbogenius convertwf [ACTION] [OPTIONS]

ACTION specifies the target wavefunction ansatz in a form -to [sd|agps|agpu|pf]. It is mandatory.

turbogenius convertwf --help

This command shows the list of available options.

Options

option	default value	description
-hyb LIST	[]	Specify the number of added hybrid orbitals for each atom (0, 5, …)
-nosym	false	flag for nosymmetry
-rot FLOAT	0.0	Specify rotate angle (-0.5 - + 0.5)
-grid FLOAT	0.0	Specify grid size
-log TEXT	INFO	Specify log level. The argument is DEBUG, INFO, or ERROR.

Note that the general options -g, -r, -post are available but not used.

External commands

This command internall calls the following commands according to the target wavefunction ansatz.

-to sd

convertfort10mol.x

-to agps

makefort10.x, convertfort10.x, copyjas.x

-to agpu

makefort10.x, convertfort10.x

-to pdf

makefort10.x, convertpfaff.x, copyjas.x

Environment variables

TURBOCOMVERTFORT10MOL_RUN_COMMAND

This specifies the execution command used in the conversion of wavefunction. The default is convertfort10mol.x.

TURBOMAKEFORT10_RUN_COMMAND

This specifies the execution command used in the conversion of wavefunction. The default is makefort10.x.

TURBOCOPYJAS_RUN_COMMAND

This specifies the execution command used in the conversion of wavefunction. The default is copyjas.x.

Input and output files

• input:

  • fort.10

• output:

  • fort.10

  • fort.10_bak (backup of the original fort.10)