vdwd3_autoset_xcname.cpp File Reference

#include <map>
#include <string>
#include <cassert>
#include "source_base/formatter.h"
#include <iostream>
#include <regex>
#include "source_base/tool_quit.h"
#include "source_hamilt/module_vdw/vdwd3_parameters.h"

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Functions
void	_xcname_libxc_xplusc (const std::string &xcpattern, std::string &xname)
void	_xcname_libxc_xc (const std::string &xcpattern, std::string &xname)
void	_xcname_libxc (const std::string &xcpattern, std::string &xname)

Variables
const std::map< std::string, std::string >	xcname_libxc_xc_
const std::map< std::string, std::string >	xcname_libxc_xplusc_

Function Documentation

_xcname_libxc()

void _xcname_libxc	(	const std::string &	xcpattern,
		std::string &	xname
	)

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_xcname_libxc_xc()

void _xcname_libxc_xc	(	const std::string &	xcpattern,
		std::string &	xname
	)

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_xcname_libxc_xplusc()

void _xcname_libxc_xplusc	(	const std::string &	xcpattern,
		std::string &	xname
	)

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Variable Documentation

xcname_libxc_xc_

const std::map<std::string, std::string> xcname_libxc_xc_

Intro

This file stores the mapping from LibXC xcname to the "conventional"

XCNotSupportedError

GGA_X_REVSSB_D GGA_X_SSB_D

in J. Chem. Phys. 131, 094103 2009, a simplified version of PBC (the correlation part of PBE XC) is used as the correlation part, but libXC does not directly support one named as GGA_C_SPBEC.

Certainly, those XC with dispersion correction in form of non-local correlation are not supported. Such as:

vdw-DF family nonlocal dispersion correction included are not supported: GGA_X_OPTB86B_VDW GGA_X_OPTB88_VDW GGA_X_OPTPBE_VDW GGA_X_PBEK1_VDW

VV09, VV10 and rVV10 nonlocal correlation included are not supported: GGA_XC_VV10 HYB_GGA_XC_LC_VV10 HYB_MGGA_XC_WB97M_V HYB_GGA_XC_WB97X_V MGGA_X_VCML MGGA_C_REVSCAN_VV10 MGGA_C_SCAN_VV10 MGGA_C_SCANL_VV10 MGGA_XC_B97M_V MGGA_XC_VCML_RVV10

There is also one quite special, the wB97X-D3BJ functional uses the wB97X-V functionals excluding the VV10 part, then use its own DFT-D3(BJ) parameters. This seems not recorded in simple-dftd3, so it is not supported temporarily: HYB_GGA_XC_WB97X_D3BJ HYB_GGA_XC_WB97X_V

xcname_libxc_xplusc_

const std::map<std::string, std::string> xcname_libxc_xplusc_