gmx::anonymous_namespace{qmmminputgenerator.cpp} Namespace Reference

Functions
bool	isBuiltInFunctional (QMMMQMMethod method)
float	minBoxVectorNorm (const matrix &box)
	Helper function that minimum length among box vectors. More...

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

Function Documentation

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

(

const matrix &

box

)

Helper function that minimum length among box vectors.

Parameters

[in]

box

Matrix with box vectors

Returns

minimum length among box vectors

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