Wrapper for the internal XTP DFT engine. More...

#include <xtpdft.h>

Inheritance diagram for votca::xtp::XTPDFT:

Collaboration diagram for votca::xtp::XTPDFT:

[legend]

Public Member Functions
std::string	getPackageName () const final
bool	WriteInputFile (const Orbitals &orbitals) final
	writes a coordinate file WITHOUT taking into account PBCs
bool	RunDFT () final
bool	RunActiveDFT () final
void	setSetupCache (std::shared_ptr< DFTSetupCache > cache) final
void	setSCFToleranceFloor (double energy, double error) final
void	CleanUp () final
bool	CheckLogFile ()
bool	ParseLogFile (Orbitals &orbitals) final
bool	ParseMOsFile (Orbitals &orbitals) final
StaticSegment	GetCharges () const final
Eigen::Matrix3d	GetPolarizability () const final
Public Member Functions inherited from votca::xtp::QMPackage
virtual	~QMPackage ()=default
void	Initialize (const tools::Property &options)
bool	Run ()
bool	RunActiveRegion ()
template<class MMRegion>
void	AddRegion (const MMRegion &mmregion)
void	setRunDir (const std::string &run_dir)
void	setInputFileName (const std::string &input_file_name)
void	setLogFileName (const std::string &log_file_name)
void	setMOsFileName (const std::string &mo_file)
void	setLog (Logger *pLog)
void	setCharge (Index charge)
bool	GuessRequested () const
std::string	getLogFile () const
std::string	getMOFile () const
void	setEwaldgrid (const Vxc_Grid &ewaldgrid)
void	setEwaldNuclearEnergy (double energy)
void	setWarmStart (bool warm_start)

Protected Member Functions
void	ParseSpecificOptions (const tools::Property &options) final
const std::array< Index, 49 > &	ShellMulitplier () const final
const std::array< Index, 49 > &	ShellReorder () const final
Protected Member Functions inherited from votca::xtp::QMPackage
std::vector< MinimalMMCharge >	SplitMultipoles (const StaticSite &site) const
void	ReorderOutput (Orbitals &orbitals) const
Eigen::MatrixXd	ReorderMOsBack (const Orbitals &orbitals) const
bool	isLinker (std::string name, std::vector< std::string > linker_names)
std::vector< std::string >	GetLineAndSplit (std::ifstream &input_file, const std::string separators) const

Private Member Functions
void	WriteChargeOption () final

Private Attributes
std::array< Index, 49 >	multipliers_
std::array< Index, 49 >	reorderList_
tools::Property	xtpdft_options_
std::shared_ptr< DFTSetupCache >	setup_cache_
double	scf_energy_floor_ = 0.0
double	scf_error_floor_ = 0.0
Orbitals	orbitals_

Additional Inherited Members
Protected Attributes inherited from votca::xtp::QMPackage
Index	charge_
Index	spin_
std::string	basisset_name_
std::string	cleanup_ = ""
std::string	input_file_name_
std::string	log_file_name_
std::string	mo_file_name_
std::string	run_dir_
std::string	scratch_dir_
std::string	shell_file_name_
tools::Property	options_
Logger *	pLog_
std::vector< std::unique_ptr< StaticSite > >	externalsites_
Vxc_Grid	ewaldgrid_
bool	has_ewaldgrid_ = false
double	ewald_nuclear_energy_ = 0.0
bool	has_ewald_nuclear_energy_ = false
bool	warm_start_ = false

Detailed Description

Wrapper for the internal XTP DFT engine.

Definition at line 44 of file xtpdft.h.

Member Function Documentation

◆ CheckLogFile()

bool votca::xtp::XTPDFT::CheckLogFile ( )

◆ CleanUp()

void votca::xtp::XTPDFT::CleanUp ( )

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 102 of file xtpdft.cc.

◆ GetCharges()

StaticSegment votca::xtp::XTPDFT::GetCharges ( ) const

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 71 of file xtpdft.h.

◆ getPackageName()

std::string votca::xtp::XTPDFT::getPackageName ( ) const

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 46 of file xtpdft.h.

◆ GetPolarizability()

Eigen::Matrix3d votca::xtp::XTPDFT::GetPolarizability ( ) const

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 76 of file xtpdft.h.

◆ ParseLogFile()

bool votca::xtp::XTPDFT::ParseLogFile ( Orbitals & orbitals )

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 123 of file xtpdft.cc.

◆ ParseMOsFile()

bool votca::xtp::XTPDFT::ParseMOsFile ( Orbitals & orbitals )

finalvirtual

Dummy, because XTPDFT adds info to orbitals directly

Implements votca::xtp::QMPackage.

Definition at line 121 of file xtpdft.cc.

◆ ParseSpecificOptions()

void votca::xtp::XTPDFT::ParseSpecificOptions ( const tools::Property & options )

finalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 38 of file xtpdft.cc.

◆ RunActiveDFT()

bool votca::xtp::XTPDFT::RunActiveDFT ( )

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 84 of file xtpdft.cc.

◆ RunDFT()

bool votca::xtp::XTPDFT::RunDFT ( )

finalvirtual

Run calls DFTENGINE

Implements votca::xtp::QMPackage.

Definition at line 54 of file xtpdft.cc.

◆ setSCFToleranceFloor()

void votca::xtp::XTPDFT::setSCFToleranceFloor	(	double	,
		double	)

inlinefinalvirtual

Lower bounds for the SCF convergence thresholds (energy in Hartree, DIIS error) of the next run; the configured thresholds apply where they are looser. Used by QM/MM, whose outer loop does not need the inner SCF converged further than it resolves itself. Only xtp uses it.

Reimplemented from votca::xtp::QMPackage.

Definition at line 58 of file xtpdft.h.

◆ setSetupCache()

void votca::xtp::XTPDFT::setSetupCache ( std::shared_ptr< DFTSetupCache > )

inlinefinalvirtual

Setup that does not change between runs on the same molecule (RI integrals, Ewald potential matrix), kept by the caller across runs. Only packages with such setup (xtp) use it.

Reimplemented from votca::xtp::QMPackage.

Definition at line 54 of file xtpdft.h.

◆ ShellMulitplier()

const std::array< Index, 49 > & votca::xtp::XTPDFT::ShellMulitplier ( ) const

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 83 of file xtpdft.h.

◆ ShellReorder()

const std::array< Index, 49 > & votca::xtp::XTPDFT::ShellReorder ( ) const

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 86 of file xtpdft.h.

◆ WriteChargeOption()

void votca::xtp::XTPDFT::WriteChargeOption ( )

inlinefinalprivatevirtual

Implements votca::xtp::QMPackage.

Definition at line 112 of file xtpdft.h.

◆ WriteInputFile()

bool votca::xtp::XTPDFT::WriteInputFile ( const Orbitals & orbitals )

finalvirtual

writes a coordinate file WITHOUT taking into account PBCs

Implements votca::xtp::QMPackage.

Definition at line 44 of file xtpdft.cc.

Member Data Documentation

◆ multipliers_

std::array<Index,49> votca::xtp::XTPDFT::multipliers_

private

Initial value:

                        ={{
          1, 
          1,1,1, 
          1,1,1,1,1, 
          1,1,1,1,1,1,1, 
          1,1,1,1,1,1,1,1,1, 
          1,1,1,1,1,1,1,1,1,1,1, 
          1,1,1,1,1,1,1,1,1,1,1,1,1 
}}

Definition at line 92 of file xtpdft.h.

◆ orbitals_

Orbitals votca::xtp::XTPDFT::orbitals_

private

Definition at line 119 of file xtpdft.h.

◆ reorderList_

std::array<Index,49> votca::xtp::XTPDFT::reorderList_

private

Initial value:

              ={{
0, 
0,0,0, 
0,0,0,0,0, 
0,0,0,0,0,0,0, 
0,0,0,0,0,0,0,0,0, 
0,0,0,0,0,0,0,0,0,0,0, 
0,0,0,0,0,0,0,0,0,0,0,0,0, 
}}

Definition at line 101 of file xtpdft.h.

◆ scf_energy_floor_

double votca::xtp::XTPDFT::scf_energy_floor_ = 0.0

private

Definition at line 116 of file xtpdft.h.

◆ scf_error_floor_

double votca::xtp::XTPDFT::scf_error_floor_ = 0.0

private

Definition at line 117 of file xtpdft.h.

◆ setup_cache_

std::shared_ptr<DFTSetupCache> votca::xtp::XTPDFT::setup_cache_

private

Definition at line 115 of file xtpdft.h.

◆ xtpdft_options_

tools::Property votca::xtp::XTPDFT::xtpdft_options_

private

Definition at line 113 of file xtpdft.h.

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

xtp/src/libxtp/qmpackages/xtpdft.h
xtp/src/libxtp/qmpackages/xtpdft.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ CheckLogFile()

◆ CleanUp()

◆ GetCharges()

◆ getPackageName()

◆ GetPolarizability()

◆ ParseLogFile()

◆ ParseMOsFile()

◆ ParseSpecificOptions()

◆ RunActiveDFT()

◆ RunDFT()

◆ setSCFToleranceFloor()

◆ setSetupCache()

◆ ShellMulitplier()

◆ ShellReorder()

◆ WriteChargeOption()

◆ WriteInputFile()

Member Data Documentation

◆ multipliers_

◆ orbitals_

◆ reorderList_

◆ scf_energy_floor_

◆ scf_error_floor_

◆ setup_cache_

◆ xtpdft_options_