Writes BSE excitations in the plain-text electronic-state format read by Diabat 2.0 (https://github.com/laughtale-lab/diabat) as statefile. More...

#include <diabatwriter.h>

Public Member Functions
void	WriteFile (const std::string &filename, const Orbitals &orbitals, QMStateType type, Index nstates=-1) const
void	Write (std::ostream &out, const Orbitals &orbitals, QMStateType type, Index nstates=-1) const

Static Public Attributes
static constexpr const char *	FormatIdentifier
	First line Diabat 2.0 uses to recognise its native state format.

Detailed Description

Writes BSE excitations in the plain-text electronic-state format read by Diabat 2.0 (https://github.com/laughtale-lab/diabat) as statefile.

The file is meant to be used together with an fchk written by GaussianWriter with UseBSEOrbitals(true) from the same Orbitals object (Diabat mofile): amplitudes refer to those MOs by absolute 1-based index.

Conventions (closed-shell, restricted, as in Diabat's own TDDFT files):

only alpha amplitudes are listed; spin-adapted singlet/triplet vectors are scaled by 1/sqrt(2), so that sum x^2 - sum y^2 = 1/2,
i --> a lines carry the resonant part X, i <-- a lines the anti-resonant part Y (full BSE only); method label is TDA or TDDFT,
energies: reference = DFT total energy, state = reference + Omega_BSE.

Diabat identifies the file type by its first line, so that line has to be Diabat's own header string verbatim.

Definition at line 53 of file diabatwriter.h.

Member Function Documentation

◆ Write()

void votca::xtp::DiabatWriter::Write	(	std::ostream &	out,
		const Orbitals &	orbitals,
		QMStateType	type,
		Index	nstates = -1 ) const

Definition at line 47 of file diabatwriter.cc.

◆ WriteFile()

void votca::xtp::DiabatWriter::WriteFile	(	const std::string &	filename,
		const Orbitals &	orbitals,
		QMStateType	type,
		Index	nstates = -1 ) const

Write the first nstates states of type (Singlet or Triplet); nstates <= 0 writes all available states.

Definition at line 37 of file diabatwriter.cc.

Member Data Documentation

◆ FormatIdentifier

const char* votca::xtp::DiabatWriter::FormatIdentifier

staticconstexpr

Initial value:

=

"# Information of wavefunction generated by Diabat 2.0"

First line Diabat 2.0 uses to recognise its native state format.

Definition at line 64 of file diabatwriter.h.

The documentation for this class was generated from the following files:

xtp/include/votca/xtp/diabatwriter.h
xtp/src/libxtp/diabatwriter.cc