convertfort10mol

Description

This command manages the conversion of a wavefunction to AGPn/SD. It internally calls convertfort10mol.x.

Synopsis

turbogenius convertfort10mol [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 convertfort10mol --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. The correspondence between the options and the input parameters are described in the note section.

option	default value	description
--random_mo	true	flag for adding random molecular orbitals (MO). to disable this feature, specify --no-random_mo.
--add_mo INTEGER	0	Specify the number of additional molecular orbitals.
--grid_size FLOAT	0.10	Specify grid_size

Environment variables

TURBOCONVERTFORT10MOL_RUN_COMMAND

This specifies the execution command used in the conversion. The default is convertfort10mol-serial.x. If the MPI parallel version is to be used, set the variable, for example, to mpiexec -n 16 convertfort10mol-mpi.x, where mpiexec is the MPI launch command, and -n 16 specifies the number of MPI processes (16 in this case).

Input and output files

This subcommand generates a namelist convertfort10mol.input, each variable is described in turborvbtutorial_command_convertfort10mol.x.

action	input	output	rename
-g	fort.10_in pseudo.dat	convertfort10mol.input convertfort10mol_genius_cli.pkl
-r	convertfort10mol.input fort.10_in pseudo.dat convertfort10mol_genius_cli.pkl	fort.10_new out_mol
-post	out_mol convertfort10mol_genius_cli.pkl		fort.10_new → fort.10

Notes

Corresponding input parameters

The correspondence between the options and the input parameters in convertfort10mol.input is summarized as follows.

turbogenius option	section	paramter
additional_mo (–add_mo)	&molec_info	nmol (neldn in fort.10 + additonal_mo)
grid_size (-grid)	&mesh_info	when add_random_mo is false nx, ny, nz for periodic systems &molecul nx, ny, nz are given by Lx/ax, Ly/ay, Lz/az (round up to even integers), respectively, where Lx, Ly, Lz are norms of lattice vectors, and ax, ay, az are grid_size, though ax, ay, az are commented out. ax, ay, az, nx, ny, nz for open systems &molecul ax, ay, az are specified by grid_size. &molecul nx, ny, nz are given by Lx/ax, Ly/ay, Lz/az (round up to even integers), respectively, where Lx, Ly, Lz are the sum of the extent of the molecule along x, y, z axes plus 15.0, representing that the box is taken by \(\pm\) 7.5 bohr from the edges of the molecules.