DFT-D3 parameters for all elements. More...

Classes
struct	AtomParams
	Parameter set per atom type. More...

struct	PairParams
	Parameter set per pair of atom types. More...

Enumerations
enum	XC { XC_PBE , XC_PBESOL , XC_RPBE , XC_SSB , XC_TPSS , XC_HF , XC_PBE0 , XC_PBE38 , XC_HSE06 , XC_B3PW91 , XC_B3LYP , XC_CAM_B3LYP , XC_PW6B95 , XC_TPSS0 , XC_TPSSH , XC_PWB6K , XC_MPW1B95 , XC_MPWB1K , XC_BMK , XC_LC_WPBE , XC_LDA , XC_HCTH_120 , XC_M06_L , XC_M05 , XC_M05_2X , XC_M06 , XC_M06_2X , XC_M06_HF , XC_R2SCAN , XC_RSCAN , XC_B97_D , XC_BOP , XC_HSE03 , XC_BHLYP , XC_B1B95 , XC_XLYP , XC_HCTH_407 , XC_PW91 , XC_revTPSS , XC_tHCTH , XC_B3P86 , XC_B1LYP , XC_MPW1PW91 , XC_MPW1KCIS , XC_MPWKCIS1K , XC_PBE1KCIS , XC_X3LYP , XC_O3LYP , XC_B97_1 , XC_B97_2 , XC_B98 , XC_revTPSSh , XC_TPSS1KCIS , XC_M11 , XC_N12SX , XC_MN12SX , XC_MN12L , XC_MN15 , XC_SCAN }
	List of functionals grouped by currently active D3 support.

enum	FitPaper { FP_Ehlert_2021 , FP_Goerigk_2017 , FP_Brandenburg_2016 , FP_Moellmann_2014 , FP_Reimers_2015 , FP_Goerigk_2015 , FP_Goerigk_2011 , FP_Grimme_2011 , FP_None }

Functions
EnumStringMap< XC >	xcMap (D3_XC_COMMON_MAP_ENTRIES, XC_LDA, "lda", XC_HCTH_120, "gga-HCTH-120", XC_M06_L, "mgga-M06-L", XC_M05, "hyb-M05", XC_M05_2X, "hyb-M05-2X", XC_M06, "hyb-M06", XC_M06_2X, "hyb-M06-2X", XC_M06_HF, "hyb-M06-HF")
	Map XC onto shortened names:

EnumStringMap< XC >	xcMapBJ (D3_XC_COMMON_MAP_ENTRIES, XC_R2SCAN, "mgga-r2scan", XC_RSCAN, "mgga-rscan", XC_BOP, "hyb-lc-bop", XC_B97_D, "gga-b97-d", XC_XLYP, "gga-xlyp", XC_HCTH_407, "gga-hcth-407", XC_PW91, "gga-PW91", XC_tHCTH, "mgga-tau-hcth", XC_revTPSS, "mgga-revtpss", XC_HSE03, "hyb-hse03", XC_BHLYP, "hyb-bhandh", XC_B3P86, "hyb-b3p86", XC_B1LYP, "hyb-b1lyp", XC_MPW1PW91, "hyb-mpw1pw", XC_MPW1KCIS, "hyb-mpw1kcis", XC_MPWKCIS1K, "hyb-mpwkcis1k", XC_PBE1KCIS, "hyb-pbe1kcis", XC_X3LYP, "hyb-x3lyp", XC_O3LYP, "hyb-o3lyp", XC_B97_1, "hyb-b97-1", XC_B97_2, "hyb-b97-2", XC_B98, "hyb-b98", XC_revTPSSh, "hyb-revtpssh", XC_TPSS1KCIS, "hyb-tpss1kcis", XC_M11, "hyb-m11", XC_N12SX, "hyb-n12-sx", XC_MN12SX, "hyb-mn12-sx", XC_MN12L, "mgga-mn12-l", XC_MN15, "hyb-mn15", XC_SCAN, "mgga-scan", XC_B1B95, "hyb-b88b95")
	Map XC onto shortened names:

void	string_replace (string &s, string target, string replacement)

void	setXCscale (string &xcName, bool dampBJ, double &s6, double &sr6, double &s8, double &sr8)

Variables
const int	Zmax = 94
	maximum parameterized atomic number

const int	alpha6 = 14
	exponent in damping function of r^-6 term

const int	alpha8 = 16
	exponent in damping function of r^-8 term

const double	k1 = 16.
	damping factor in coordination number calculation

const double	k2 = 4./3.
	covalent radius scale factor in coordination number calculation

const double	k3 = 4.
	exponential factor in coordination number interpolation of C6

const double	sqrtQ [Zmax]
	sqrt(Q) for each element, involved in computing C8 from C6 More...

const double	k2Rcov [Zmax]
	Covalent radius in bohrs for each element, scaled by k2 = 4/3. More...

const double	R0_Angstrom [Zmax *(Zmax+1)/2]
	R0_A + R0_B for each pair of elements in Angstroms.

Detailed Description

DFT-D3 parameters for all elements.

Function Documentation

◆ setXCscale()

void D3::setXCscale	(	string &	xcName,
		bool	dampBJ,
		double &	s6,
		double &	sr6,
		double &	s8,
		double &	sr8
	)

Set scale parameters s6, s8 and damping parameters sr6, sr8 for r^-6, r^-8 terms by name of XC functional xcName. Note that xcName is canonicalized upon return, especially for LibXC functionals, to unify internal and LibXC names.

Variable Documentation

◆ k2Rcov

const double D3::k2Rcov[Zmax]

Initial value:

= {
                0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865,
                1.88972601, 1.78894056, 1.58736983, 1.61256616, 1.68815527,
                3.52748848, 3.14954334, 2.84718717, 2.62041997, 2.77159820,
                2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730,
                3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923,
                2.62041997, 2.51963467, 2.49443835, 2.54483100, 2.74640188,
                2.82199085, 2.74640188, 2.89757982, 2.77159820, 2.87238349,
                2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216,
                3.32591790, 3.12434702, 2.89757982, 2.84718717, 2.84718717,
                2.72120556, 2.89757982, 3.09915070, 3.22513231, 3.17473967,
                3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625,
                4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657,
                3.93062995, 3.90543362, 3.80464833, 3.82984466, 3.80464833,
                3.77945201, 3.75425569, 3.75425569, 3.72905937, 3.85504098,
                3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878,
                2.92277614, 2.79679452, 2.82199085, 2.84718717, 3.32591790,
                3.27552496, 3.27552496, 3.42670319, 3.30072128, 3.47709584,
                3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289,
                3.82984466, 3.85504098, 3.88023730, 3.90543362}

Covalent radius in bohrs for each element, scaled by k2 = 4/3.

◆ sqrtQ

const double D3::sqrtQ[Zmax]

Initial value:

= {
                2.00734898,   1.56637132,  5.01986934,  3.85379032,  3.64446594,
                3.10492822,   2.71175247,  2.59361680,  2.38825250,  2.21522516,
                6.58585536,   5.46295967,  5.65216669,  4.88284902,  4.29727576,
                4.04108902,   3.72932356,  3.44677275,  7.97762753,  7.07623947,
                6.60844053,   6.28791364,  6.07728703,  5.54643096,  5.80491167,
                5.58415602,   5.41374528,  5.28497229,  5.22592821,  5.09817141,
                6.12149689,   5.54083734,  5.06696878,  4.87005108,  4.59089647,
                4.31176304,   9.55461698,  8.67396077,  7.97210197,  7.43439917,
                6.58711862,   6.19536215,  6.01517290,  5.81623410,  5.65710424,
                5.52640661,   5.44263305,  5.58285373,  7.02081898,  6.46815523,
                5.98089120,   5.81686657,  5.53321815,  5.25477007, 11.02204549,
                10.15679528,  9.35167836,  9.06926079,  8.97241155,  8.90092807,
                8.85984840,   8.81736827,  8.79317710,  7.89969626,  8.80588454,
                8.42439218,   8.54289262,  8.47583370,  8.45090888,  8.47339339,
                7.83525634,   8.20702843,  7.70559063,  7.32755997,  7.03887381,
                6.68978720,   6.05450052,  5.88752022,  5.70661499,  5.78450695,
                7.79780729,   7.26443867,  6.78151984,  6.67883169,  6.39024318,
                6.09527958,  11.79156076, 11.10997644,  9.51377795,  8.67197068,
                8.77140725,   8.65402716,  8.53923501,  8.85024712}

sqrt(Q) for each element, involved in computing C8 from C6

Classes

Enumerations