gmx::anonymous_namespace{qmmminputgenerator.cpp} Namespace Reference

Functions
bool	isBuiltInFunctional (QMMMQMMethod method)
bool	isXtbMethod (QMMMQMMethod method)
bool	isTightBindingMethod (QMMMQMMethod method)
int	nextFftFriendlyGridSize (int minimumSize)
	Helper function that returns the next number >= minimumSize that is a product of 2, 3 and 5 only. More...
std::array< int, DIM >	spmeGridForBox (const matrix &box)
	Helper function that calculates SPME grid sizes for a given box. More...
std::string	generateSpmeEwaldSection (const char *indentation, const std::array< int, DIM > &grid)
	Helper function that generates &EWALD section for CP2K input for usage of SPME. More...
float	minBoxVectorNorm (const matrix &box)
	Helper function that returns the minimum length among box vectors. More...

Variables
static const EnumerationArray < QMMMQMMethod, std::array < const char *, 10 > >	sc_functionalParameters

Function Documentation

std::string gmx::anonymous_namespace{qmmminputgenerator.cpp}::generateSpmeEwaldSection	(	const char *	indentation,
		const std::array< int, DIM > &	grid
	)

Helper function that generates &EWALD section for CP2K input for usage of SPME.

Parameters

[in]	indentation	String with indentation for the section
[in]	grid	Array with grid sizes for each dimension

Returns

String with &EWALD section for CP2K input

float gmx::anonymous_namespace{qmmminputgenerator.cpp}::minBoxVectorNorm

(

const matrix &

box

)

Helper function that returns the minimum length among box vectors.

Parameters

[in]

box

Matrix with box vectors

Returns

minimum length among box vectors

int gmx::anonymous_namespace{qmmminputgenerator.cpp}::nextFftFriendlyGridSize

(

int

minimumSize

)

Helper function that returns the next number >= minimumSize that is a product of 2, 3 and 5 only.

Parameters

[in]

minimumSize

Minimum size of the grid

Returns

Next number >= minimumSize that is a product of 2, 3 and 5 only

std::array<int, DIM> gmx::anonymous_namespace{qmmminputgenerator.cpp}::spmeGridForBox

(

const matrix &

box

)

Helper function that calculates SPME grid sizes for a given box.

Parameters

[in]

box

Matrix with box vectors

Returns

Array with grid sizes for each dimension

Variable Documentation

const EnumerationArray<QMMMQMMethod, std::array<const char*, 10> > gmx::anonymous_namespace{qmmminputgenerator.cpp}::sc_functionalParameters

static

The strings with various functional-dependent parameters 0) Name of functional as accepted by CP2K within &XC_FUNCTIONAL 1) Name of the REFERENCE_FUNCTIONAL for D3 dispersion correction 2) Basis set file name 3) Basis set name 4) Potential file name 5) Potential name 6) For hybrid/range-separated functionals: INTERACTION_TYPE within &INTERACTION_POTENTIAL 7) For range-separated functionals: OMEGA within &INTERACTION_POTENTIAL 8) For range-separated functionals: SCALE_COULOMB within &INTERACTION_POTENTIAL 9) For range-separated functionals: SCALE_LONGRANGE within &INTERACTION_POTENTIAL