aliases.cpp

/*
 * XCFun, an arbitrary order exchange-correlation library
 * Copyright (C) 2020 Ulf Ekström and contributors.
 *
 * This file is part of XCFun.
 *
 * This Source Code Form is subject to the terms of the Mozilla Public
 * License, v. 2.0. If a copy of the MPL was not distributed with this
 * file, You can obtain one at http://mozilla.org/MPL/2.0/.
 *
 * For information on the complete list of contributors to the
 * XCFun library, see: <https://xcfun.readthedocs.io/>
 */

#include "xcint.hpp"

static struct alias_data aliases_array[XC_MAX_ALIASES] = {
    {"null", "No functional", {{"slaterx", 0.0}}},
    {"lda",
     "Slater exchange and VWN5 correlation",
     {{"slaterx", 1.0}, {"vwn5c", 1.0}}},
    {"blyp", "Becke exchange and LYP correlation", {{"beckex", 1.0}, {"lypc", 1.0}}},
    {"pbe", "PBE exchange and correlation", {{"pbex", 1.0}, {"pbec", 1.0}}},
    {"bp86", "Becke-Perdew 1986", {{"beckex", 1.0}, {"p86c", 1.0}}},
    {"kt1", "Keal-Tozer 2", {{"slaterx", 1.}, {"ktx", -0.006}, {"vwn5c", 1.}}},
    {"kt2",
     "Keal-Tozer 2",
     {{"slaterx", 1.07173}, {"ktx", -0.006}, {"vwn5c", 0.576727}}},
    {"kt3",
     "Keal-Tozer 3",
     {{"slaterx", 1.092},
      {"ktx", -0.004},
      {"optxcorr", -0.925452},
      {"lypc", 0.864409}}},
    {"ldaerf",
     "Short-range exchange and correlation LDA functional",
     {{"ldaerfx", 1.0}, {"ldaerfc", 1.0}}},
    // Hybrid Functionals
    {"pbe0",
     "Perdew-Burke-Ernzerhof",
     {{"pbex", 0.75}, {"pbec", 1.0}, {"exx", 0.25}}},
    {"b3lyp5",
     "Becke-3-paramater-LYP (VWN5 form)",
     {{"slaterx", 0.80},
      {"beckecorrx", 0.72},
      {"lypc", 0.81},
      {"vwn5c", 0.19},
      {"exx", 0.20}}},
    {"m06", "M06", {{"m06c", 1.0}, {"m06x", 1.0}}},
    {"m06-2x", "M06 2X", {{"m06x2c", 1.0}, {"m06x2x", 1.0}}},
    {"m06L", "M06 L", {{"m06lc", 1.0}, {"m06lx", 1.0}}},
    {"b3lyp",
     "Becke-3-paramater-LYP (VWN3 form)",
     {{"slaterx", 0.80},
      {"beckecorrx", 0.72},
      {"lypc", 0.81},
      {"vwn3c", 0.19},
      {"exx", 0.20}}},
    {"b3p86",
     "Becke-3-paramater-LYP (VWN5 form)",
     {{"slaterx", 0.80},
      {"beckecorrx", 0.72},
      {"p86corrc", 0.81},
      {"vwn5c", 1.0},
      {"exx", 0.20}}},
    {"b3p86-g",
     "Becke-3-paramater-LYP (VWN3 form)",
     {{"slaterx", 0.80},
      {"beckecorrx", 0.72},
      {"p86corrc", 0.81},
      {"vwn3c", 1.0},
      {"exx", 0.20}}},
    {"bpw91", "Becke 88 exchange+PW91", {{"beckex", 1.0}, {"pw91c", 1.0}}},
    {"b97",
     "B97 exchange and correlation",
     {{"b97x", 1.0}, {"b97c", 1.0}, {"exx", 0.1943}}},
    {"b97-1",
     "B97-1 exchange and correlation",
     {{"b97_1x", 1.0}, {"b97_1c", 1.0}, {"exx", 0.21}}},
    {"b97_2",
     "B97-2 exchange and correlation",
     {{"b97_2x", 1.0}, {"b97_2c", 1.0}, {"exx", 0.21}}},
    {"camb3lyp",
     "CAM-B3LYP",
     {{"cam_alpha", 0.19},
      {"cam_beta", 0.46},
      {"rangesep_mu", 0.33},
      {"beckecamx", 1.0},
      {"vwn5c", 0.19},
      {"lypc", 0.81},
      {"exx", 1.0}}},
    // Some of these are there to match the names used in Dalton
    {"vwn", "VWN5 correlation", {{"vwn5c", 1.0}}},
    {"vwn5", "VWN5 correlation", {{"vwn5c", 1.0}}},
    {"vwn3", "VWN5 correlation", {{"vwn3c", 1.0}}},
    {"svwn",
     "Slater exchange and VWN5 correlation",
     {{"slaterx", 1.0}, {"vwn5c", 1.0}}},
    {"svwn5",
     "Slater exchange and VWN5 correlation",
     {{"slaterx", 1.0}, {"vwn5c", 1.0}}},
    {"svwn3",
     "Slater exchange and VWN3 correlation",
     {{"slaterx", 1.0}, {"vwn3c", 1.0}}},
    {"becke", "Becke exchange", {{"beckecorrx", 1.0}}},
    {"slater", "Slater exchange", {{"slaterx", 1.0}}},
    {"olyp", "LYP correlation and OPTX exchange", {{"lypc", 1.0}, {"optx", 1.0}}},
    {"lyp", "LYP correlation", {{"lypc", 1.0}}},
    // ADMM exchange funtional corrections
    {"B88X", "Becke exchange", {{"slaterx", 1.}, {"beckecorrx", 1.0}}},
    {"LDAX", "Slater exchange", {{"slaterx", 1.}}},
    {"PBEX", "PBE exchange", {{"pbex", 1.0}}},
    // Alias for HF-type exchange to allow the GGAKEY option in lsdalton
    {"HF", "Hartree-Fock exchange", {{"exx", 1.0}}},
    {"KT3X",
     "Keal-Tozer 3 exchange",
     {{"slaterx", 1.092}, {"ktx", -0.004}, {"optxcorr", -0.925452}}},
    {"OPTX", "OptX exchange", {{"slaterx", 1.05151}, {"optxcorr", -1.43169}}},
    {"camcompx",
     "Complementary part of CAM exchange",
     {{"beckex", 1.0},
      {"beckecamx", -1.0},
      {"cam_alpha", 0.19},
      {"cam_beta", 0.46},
      {"rangesep_mu", 0.33}}},
    // Kinetic energy corrections for orbital free DFT
    {"tfk",
     "Thomas-Fermi correction to be put in effective potential.",
     {{"tfk", 1.0}}},
    {"tw",
     "von Weizsacker correction to be put in effective potential.",
     {{"tw", 1.0}}},
    {"scan", "Strongly Constrained and Appropriately Normed", {{"scanx", 1.0}, {"scanc", 1.0}}},
    {"rscan", "regularised Strongly Constrained and Appropriately Normed", {{"rscanx", 1.0}, {"rscanc", 1.0}}},
    {"rppscan", "regularised-improved Strongly Constrained and Appropriately Normed", {{"rppscanx", 1.0}, {"rppscanc", 1.0}}},
    {"r2scan", "regularised-restored Strongly Constrained and Appropriately Normed", {{"r2scanx", 1.0}, {"r2scanc", 1.0}}},
    {"r4scan", "4th order regularised-restored Strongly Constrained and Appropriately Normed", {{"r4scanx", 1.0}, {"r4scanc", 1.0}}}
};

struct alias_data * xcint_aliases = aliases_array;