Parameters::ase_nwchem_options_t Struct Reference

#include <Parameters.h>

Public Attributes
std::string	path
std::string	nproc {"1"}
std::string	mpi_launcher {"mpirun"}
std::string	multiplicity
double	scf_thresh {1e-5}
long	scf_maxiter {200}

Detailed Description

Definition at line 364 of file Parameters.h.

Member Data Documentation

mpi_launcher

std::string eonc::Parameters::ase_nwchem_options_t::mpi_launcher {"mpirun"}

Definition at line 368 of file Parameters.h.

{"mpirun"};

multiplicity

std::string eonc::Parameters::ase_nwchem_options_t::multiplicity

Definition at line 369 of file Parameters.h.

nproc

std::string eonc::Parameters::ase_nwchem_options_t::nproc {"1"}

Definition at line 366 of file Parameters.h.

{"1"};

path

std::string eonc::Parameters::ase_nwchem_options_t::path

Definition at line 365 of file Parameters.h.

scf_maxiter

long eonc::Parameters::ase_nwchem_options_t::scf_maxiter {200}

Definition at line 371 of file Parameters.h.

{200};

scf_thresh

double eonc::Parameters::ase_nwchem_options_t::scf_thresh {1e-5}

Definition at line 370 of file Parameters.h.

{1e-5};

---

The documentation for this struct was generated from the following file:

• /home/runner/work/eOn/eOn/include/eon/Parameters.h