makefort10

Description

This command generates a wavefunction file fort.10.

Synopsis

turbogenius makefort10 [ACTION] [OPTIONS]

ACTION is one or any combination of -g (generate an input file), -r (run a program), or -post (perform postprocess). It is mandatory.

turbogenius makefort10 --help

This command shows the list of available options.

Options

general option

This option affects all actions.

option	default value	description
-log TEXT	INFO	Specify log level. The argument is DEBUG, INFO, or ERROR.

generate (-g) options

These options affect the generation of the input file datasvmc.input.

option	default value	description
-str TEXT		Specify a structure file.
-s INTEGER…		Specify a supercell.
-detbasis STR		Specify a basis set for the determinant part. See below.
-jasbasis STR		Specify a bais set for the Jastrow part. See below.
-detcont	false	flag for contraction of the determinant part
-jascont	false	flag for contraction of the Jastrow part
-jasallele	false	flag for all-electron for the Jastrow basis set
-pp STR		Specify pseudopotential. BDF or ccECP
-detcutbasis	false	flag for cutting the determinant basis set according to a default criteria
-jascutbasis	false	flag for cutting the Jastrow basis set according to a default criteria
-complex	false	flag for a complex wavefunction
-phaseup FLOAT…	[]	Specify a phase. e.g. 0.0 0.0 0.0
-phasedn FLOAT…	[]	Specify a phase. e.g. 0.0 0.0 0.0
-neldiff INTEGER	0	Specify difference between up and down electrons

• The available basis sets for the determinant part are:

  • For all-electrons:

    • cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, ang-cc-pVDZ, ang-cc-pVTZ, ang-cc-pVQZ, ang-cc-pV5Z, ang-cc-pV6Z

  • For pseudo-potentials:

    • ccECP:

      • cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, ang-cc-pVDZ, ang-cc-pVTZ, ang-cc-pVQZ, ang-cc-pV5Z, ang-cc-pV6Z

    • BFD:

      • vdz, vtz, vqz, v5z, v6z

• The available basis sets for the Jastrow part are:

  • cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z, ang-cc-pVDZ, ang-cc-pVTZ, ang-cc-pVQZ, ang-cc-pV5Z, ang-cc-pV6Z

Environment variables

TURBOMAKEFORT10_RUN_COMMAND

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

Input and output files

This subcommand generates makefort10.input, each variable is described in turborvbtutorial_command_makefort10.x.

action	input	output	rename
-g	a structure file specified by -str option	makefort10.input pseudo.dat makefort10_genius_cli.pkl
-r	makefort10.input makefort10_genius_cli.pkl	fort.10_new out_make structure.xsf symmetries.dat
-post	out_make makefort10_genius_cli.pkl		fort.10_new → fort.10