/* $RCSfile$ * $Author: egonw $ * $Date: 2006-03-18 15:59:33 -0600 (Sat, 18 Mar 2006) $ * $Revision: 4652 $ * * Copyright (C) 2003-2005 Miguel, Jmol Development, www.jmol.org * * Contact: jmol-developers@lists.sf.net * * This library is free software; you can redistribute it and/or * modify it under the terms of the GNU Lesser General Public * License as published by the Free Software Foundation; either * version 2.1 of the License, or (at your option) any later version. * * This library is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU * Lesser General Public License for more details. * * You should have received a copy of the GNU Lesser General Public * License along with this library; if not, write to the Free Software * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA. */ package org.jmol.adapter.readers.quantum; import java.util.Hashtable; import java.util.Map; import org.jmol.adapter.smarter.Atom; /** * * @author hansonr */ abstract class MopacSlaterReader extends SlaterReader { protected final static float MIN_COEF = 0.0001f; // sufficient? protected int[] atomicNumbers; /** * GAMESS may need AM1, PMn, or RM1 zeta/coef data */ protected float[][] mopacBasis; protected boolean allowMopacDCoef; /** * overrides method in SlaterReader to allow for MOPAC's treatment of the * radial exponent differently depending upon position in the periodic table * -- noble gases and transition metals and for the fact that these are * spherical functions (5D, not 6D) * * ignores any F orbitals. * * @param ex * @param ey * @param ez * @param er * @param zeta * @return scaling factor */ @Override protected double scaleSlater(int ex, int ey, int ez, int er, double zeta) { if (ex >= 0 && ey >= 0) { // no need for special attention here return super.scaleSlater(ex, ey, ez, er, zeta); } int el = Math.abs(ex + ey + ez); if (el == 3) { return 0; // not set up for spherical f } // A negative zeta means this is contracted, so // there are not as many molecular orbital // coefficients as there are slaters. For example, // an atom's s orbital might have one coefficient // for a set of three slaters -- the contracted set. return getSlaterConstDSpherical(el + er + 1, Math.abs(zeta), ex, ey); } @Override public void setMOData(boolean clearOrbitals) { if (!allowNoOrbitals && orbitals.size() == 0) return; if (mopacBasis == null || !forceMOPAC && gaussians != null && shells != null) { if (forceMOPAC) System.out.println("MopacSlaterReader ignoring MOPAC zeta parameters -- using Gaussian contractions"); super.setMOData(clearOrbitals); return; } setSlaters(false); moData.put("calculationType", calculationType); moData.put("energyUnits", energyUnits); moData.put("mos", orbitals); finalizeMOData(lastMoData = moData); if (clearOrbitals) { clearOrbitals(); } } /* * Sincere thanks to Jimmy Stewart, MrMopac@att.net for these constants * */ ///////////// MOPAC CALCULATION SLATER CONSTANTS ////////////// // see http://openmopac.net/Downloads/Mopac_7.1source.zip|src_modules/parameters_C.f90 //H He //Li Be B C N O F Ne //Na Mg Al Si P S Cl Ar //K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr //Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe //Cs Ba La Ce-Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn //Fr Ra Ac Th-Lr ?? ?? ?? ?? private final static int[] principalQuantumNumber = new int[] { 0, 1, 1, // 2 2, 2, 2, 2, 2, 2, 2, 2, // 10 3, 3, 3, 3, 3, 3, 3, 3, // 18 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, // 36 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, // 54 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, // 86 }; private final static int[] npqd = new int[] { 0, 0, 3, // 2 0, 0, 0, 0, 0, 0, 0, 3, // 10 3, 3, 3, 3, 3, 3, 3, 4, // 18 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 5, // 36 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 6, // 54 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, // 86 }; private final static int getNPQ(int atomicNumber) { return (atomicNumber < principalQuantumNumber.length ? principalQuantumNumber[atomicNumber] : 0); } /** * for S orbitals, MOPAC adds 1 to n for noble gases other than helium * * @param atomicNumber * @return adjusted principal quantum number */ private final static int getNPQs(int atomicNumber) { int n = getNPQ(atomicNumber); switch (atomicNumber) { case 10: case 18: case 36: case 54: case 86: return n + 1; default: return n; } } /** * for P orbitals, MOPAC adds 1 to n for helium only * * @param atomicNumber * @return adjusted principal quantum number */ private final static int getNPQp(int atomicNumber) { int n = getNPQ(atomicNumber); switch (atomicNumber) { case 2: return n + 1; default: return n; } } /** * for D orbitals, MOPAC adds 1 to n for noble gases but subtracts 1 from n * for transition metals * * @param atomicNumber * @return adjusted principal quantum number */ private final static int getNPQd(int atomicNumber) { return (atomicNumber < npqd.length ? npqd[atomicNumber] : 0); } final private static int[] sphericalDValues = new int[] { // MOPAC2007 graphf output data order 0, -2, 0, //dx2-y2 1, 0, 1, //dxz -2, 0, 0, //dz2 0, 1, 1, //dyz 1, 1, 0, //dxy }; /** * When slater basis is referred to only by "AM1" "PM6" etc., as in GAMESS */ @Override protected void addSlaterBasis() { if (mopacBasis == null || slaters != null && slaters.size() > 0) return; int ac = asc.ac; int i0 = asc.getLastAtomSetAtomIndex(); Atom[] atoms = asc.atoms; for (int i = i0; i < ac; ++i) { int an = atoms[i].elementNumber; createMopacSlaters(i, an, mopacBasis[an], allowMopacDCoef); } } public void createMopacSlaters(int iAtom, int atomicNumber, float[] values, boolean allowD) { double zeta; if ((zeta = values[0]) != 0) { createSphericalSlaterByType(iAtom, atomicNumber, "S", zeta, 1); } if ((zeta = values[1]) != 0) { createSphericalSlaterByType(iAtom, atomicNumber, "Px", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Py", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Pz", zeta, 1); } if ((zeta = values[2]) != 0 && allowD) { createSphericalSlaterByType(iAtom, atomicNumber, "Dx2-y2", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Dxz", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Dz2", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Dyz", zeta, 1); createSphericalSlaterByType(iAtom, atomicNumber, "Dxy", zeta, 1); } } /** * We have the type as a string and need to translate that to exponents for x, * y, z, and r. No F here. * * @param iAtom * @param atomicNumber * @param type * @param zeta * @param coef */ protected void createSphericalSlaterByType(int iAtom, int atomicNumber, String type, double zeta, float coef) { int pt = "S Px Py Pz Dx2-y2Dxz Dz2 Dyz Dxy".indexOf(type); //....... 0 2 5 8 12 18 22 26 30 switch (pt) { case 0: // s addSlater(iAtom + 1, 0, 0, 0, getNPQs(atomicNumber) - 1, zeta, coef); return; case 2: // Px case 5: // Py case 8: // Pz addSlater(iAtom + 1, pt == 2 ? 1 : 0, pt == 5 ? 1 : 0, pt == 8 ? 1 : 0, getNPQp(atomicNumber) - 2, zeta, coef); return; } pt = (pt >> 2) * 3 - 9; // 12->0, 18->3, 22->6, 26->9, 30->12 addSlater(iAtom + 1, sphericalDValues[pt++], sphericalDValues[pt++], sphericalDValues[pt++], getNPQd(atomicNumber) - 3, zeta, coef); } private static Map mopacParams; public final static String MOPAC_TYPES = "AM1 MNDO PM3 PM6 PM7 RM1"; /** * Retrieve the MOPAC zeta(1/bohr) [s,p,d] array by atom number * * @param type * @return [[zs,zp,zd],[zs,zp,zd]...] where [1] is for hydrogen, [6] is for * carbon, etc. */ public static float[][] getMopacAtomZetaSPD(String type) { if (mopacParams == null) mopacParams = new Hashtable(); float[][] params = mopacParams.get(type); if (params == null) { mopacParams.put(type, params = new float[120][3]); float[] data = null; switch (MOPAC_TYPES.indexOf(type)) { case 0: data = _AM1_C; break; case 5: data = _MNDO_C; break; case 10: data = _PM3_C; break; case 15: data = _PM6_C; break; case 20: data = _PM7_C; break; case 25: addData(params, _AM1_C); data = _RM1_C; break; default: System.err.println( "MopacSlaterReader could not find MOPAC params for " + type); return null; } addData(params, data); } System.out.println("MopacSlaterReader using MOPAC params for " + type); return params; } /** * Add Fortran zeta data * * @param params * @param data */ private static void addData(float[][] params, float[] data) { for (int i = 0, p = 0, a = 0; i < data.length; i++) { float d = data[i]; if (d < 0) { a = (int) -d; p = 0; continue; } params[a][p++] = d; } } /** * Data from MOPAC F90 source parameters_for_xxx_C.F90 for use in * GamessReader. Values are 1/Bohr * * Bob Hanson 2021.03.16 */ final static float[] _AM1_C = { /* Hydrogen */-1, 1.188078f, /* Helium */-2, 2.1956103f, 6.9012486f, /* Lithium */-3, 0.7973487f, 0.9045583f, /* Beryllium */-4, 0.7425237f, 0.8080499f, /* Carbon */-6, 1.808665f, 1.685116f, /* Nitrogen */-7, 2.31541f, 2.15794f, /* Oxygen */-8, 3.108032f, 2.524039f, /* Fluorine */-9, 3.770082f, 2.49467f, /* Neon */-10, 5.998377f, 4.1699304f, /* Sodium */-11, 0.789009f, 1.1399864f, /* Magnesium */-12, 1.0128928f, 1.1798191f, /* Aluminum */-13, 1.516593f, 1.306347f, /* Silicon */-14, 1.830697f, 1.284953f, /* Phosphorus */-15, 1.98128f, 1.87515f, /* Sulfur */-16, 2.366515f, 1.667263f, /* Chlorine */-17, 3.631376f, 2.076799f, /* Argon */-18, 0.9714216f, 5.9236231f, /* Potassium */-19, 1.2660244f, 0.9555939f, /* Calcium */-20, 1.1767754f, 1.273852f, /* Zinc */-30, 1.954299f, 1.372365f, /* Gallium */-31, 4.000216f, 1.3540466f, /* Germanium */-32, 1.219631f, 1.982794f, /* Arsenic */-33, 2.2576897f, 1.724971f, /* Selenium */-34, 2.684157f, 2.0506164f, /* Bromine */-35, 3.064133f, 2.038333f, /* Krypton */-36, 3.5931632f, 2.0944633f, /* Rubidium */-37, 4.0000187f, 1.0140619f, /* Strontium */-38, 1.5236848f, 1.5723524f, /* Molybdenum */-42, 1.945f, 1.477f, 2.468f, /* Indium */-49, 1.8281576f, 1.48475f, /* Tin */-50, 1.6182807f, 1.5084984f, /* Antimony */-51, 2.254823f, 2.218592f, /* Tellurium */-52, 2.1321165f, 1.971268f, /* Iodine */-53, 2.102858f, 2.161153f, /* Xenon */-54, 4.9675243f, 3.1432142f, /* Cesium */-55, 5.7873708f, 1.0311693f, /* Barium */-56, 1.9136517f, 1.3948894f, /* Mercury */-80, 2.036413f, 1.955766f, /* Thallium */-81, 3.8077333f, 1.5511578f, /* Lead */-82, 2.4432161f, 1.5506706f, /* Bismuth */-83, 4.0007862f, 0.9547714f, /* Nobelium */-102, 4f, 0.3f, 0.3f, /* Rutherfordium */-104, }; private final static float[] _MNDO_C = { /* Hydrogen */-1, 1.331967f, /* Helium */-2, 1.7710761f, 6.9018258f, /* Lithium */-3, 0.4296141f, 0.7554884f, /* Beryllium */-4, 1.00421f, 1.00421f, /* Boron */-5, 1.506801f, 1.506801f, /* Carbon */-6, 1.787537f, 1.787537f, /* Nitrogen */-7, 2.255614f, 2.255614f, /* Oxygen */-8, 2.699905f, 2.699905f, /* Fluorine */-9, 2.848487f, 2.848487f, /* Neon */-10, 5.9998745f, 4.17526f, /* Sodium */-11, 0.8213124f, 1.030327f, /* Magnesium */-12, 0.9394811f, 1.3103428f, /* Aluminum */-13, 1.444161f, 1.444161f, /* Silicon */-14, 1.315986f, 1.709943f, /* Phosphorus */-15, 2.10872f, 1.78581f, /* Sulfur */-16, 2.312962f, 2.009146f, /* Chlorine */-17, 3.784645f, 2.036263f, /* Argon */-18, 0.9821697f, 5.999715f, /* Potassium */-19, 0.7276039f, 0.9871174f, /* Calcium */-20, 1.0034161f, 1.3102564f, /* Scandium */-21, 1.3951231f, 5.0160943f, 0.9264186f, /* Titanium */-22, 0.8961552f, 0.9676159f, 1.8698884f, /* Vanadium */-23, 1.2873544f, 1.1744379f, 2.015022f, /* Chromium */-24, 2.1495003f, 1.3131074f, 2.3289346f, /* Iron */-26, 1.4536275f, 0.8933716f, 1.8691105f, /* Cobalt */-27, 0.59975f, 0.607314f, 1.856797f, /* Nickel */-28, 0.7735888f, 6.0000132f, 2.7857108f, /* Copper */-29, 3.3957872f, 1.786178f, 3.3573266f, /* Zinc */-30, 2.047359f, 1.460946f, /* Gallium */-31, 0.6986316f, 1.8386933f, /* Germanium */-32, 1.29318f, 2.020564f, /* Arsenic */-33, 2.5614338f, 1.6117315f, /* Selenium */-34, 0.7242956f, 1.9267288f, /* Bromine */-35, 3.8543019f, 2.1992091f, /* Krypton */-36, 3.5608622f, 1.9832062f, /* Rubidium */-37, 4.0001632f, 0.9187408f, /* Strontium */-38, 1.3729266f, 1.1118128f, /* Zirconium */-40, 1.5386288f, 1.1472515f, 1.8744783f, /* Molybdenum */-42, 2.0001083f, 1.4112837f, 2.1944707f, /* Palladium */-46, 1.6942397f, 6.0000131f, 2.2314824f, /* Silver */-47, 2.6156672f, 1.5209942f, 3.1178537f, /* Cadmium */-48, 1.4192491f, 1.0480637f, /* Indium */-49, 1.762574f, 1.8648962f, /* Tin */-50, 2.08038f, 1.937106f, /* Antimony */-51, 3.6458835f, 1.9733156f, /* Tellurium */-52, 2.7461609f, 1.6160376f, /* Iodine */-53, 2.272961f, 2.169498f, /* Xenon */-54, 4.9900791f, 2.6929255f, /* Cesium */-55, 6.000417f, 0.8986916f, /* Barium */-56, 1.9765973f, 1.3157348f, /* Platinum */-78, 1.8655763f, 1.9475781f, 2.8552253f, /* Mercury */-80, 2.218184f, 2.065038f, /* Thallium */-81, 4.0000447f, 1.8076332f, /* Lead */-82, 2.498286f, 2.082071f, /* Bismuth */-83, 2.6772255f, 0.6936864f, /* Astatine */-85, /* Francium */-87, /* Thorium */-90, 1.435306f, 1.435306f, /* Fermium */-100, /* Mendelevium */-101, /* Nobelium */-102, 4f, 0.3f, 0.3f, /* Lawrencium */-103, /* Rutherfordium */-104, /* Dubnium */-105, }; private final static float[] _PM3_C = { /* Hydrogen */-1, 0.967807f, /* Helium */-2, 1.7710761f, 6.9018258f, /* Lithium */-3, 0.65f, 0.75f, /* Beryllium */-4, 0.877439f, 1.508755f, /* Boron */-5, 1.5312597f, 1.1434597f, /* Carbon */-6, 1.565085f, 1.842345f, /* Nitrogen */-7, 2.028094f, 2.313728f, /* Oxygen */-8, 3.796544f, 2.389402f, /* Fluorine */-9, 4.708555f, 2.491178f, /* Neon */-10, 5.9998745f, 4.17526f, /* Sodium */-11, 2.6618938f, 0.8837425f, /* Magnesium */-12, 0.698552f, 1.483453f, /* Aluminum */-13, 1.702888f, 1.073629f, /* Silicon */-14, 1.635075f, 1.313088f, /* Phosphorus */-15, 2.017563f, 1.504732f, /* Sulfur */-16, 1.891185f, 1.658972f, /* Chlorine */-17, 2.24621f, 2.15101f, /* Argon */-18, 0.9821697f, 5.999715f, /* Potassium */-19, 0.8101687f, 0.9578342f, /* Calcium */-20, 1.2087415f, 0.940937f, /* Zinc */-30, 1.819989f, 1.506922f, /* Gallium */-31, 1.84704f, 0.839411f, /* Germanium */-32, 2.2373526f, 1.5924319f, /* Arsenic */-33, 2.636177f, 1.703889f, /* Selenium */-34, 2.828051f, 1.732536f, /* Bromine */-35, 5.348457f, 2.12759f, /* Krypton */-36, 3.5608622f, 1.9832062f, /* Rubidium */-37, 4.0000415f, 1.013459f, /* Strontium */-38, 1.2794532f, 1.39125f, /* Cadmium */-48, 1.679351f, 2.066412f, /* Indium */-49, 2.016116f, 1.44535f, /* Tin */-50, 2.373328f, 1.638233f, /* Antimony */-51, 2.343039f, 1.899992f, /* Tellurium */-52, 4.165492f, 1.647555f, /* Iodine */-53, 7.001013f, 2.454354f, /* Xenon */-54, 4.9900791f, 2.6929255f, /* Cesium */-55, 3.5960298f, 0.9255168f, /* Barium */-56, 1.9258219f, 1.4519912f, /* Mercury */-80, 1.476885f, 2.479951f, /* Thallium */-81, 6.867921f, 1.969445f, /* Lead */-82, 3.141289f, 1.892418f, /* Bismuth */-83, 4.916451f, 1.934935f, /* Francium */-87, /* Nobelium */-102, 4f, 0.3f, /* Rutherfordium */-104, }; private final static float[] _PM6_C = { /* Hydrogen */-1, 1.268641f, /* Helium */-2, 3.313204f, 3.657133f, /* Lithium */-3, 0.981041f, 2.953445f, /* Beryllium */-4, 1.212539f, 1.276487f, /* Boron */-5, 1.634174f, 1.479195f, /* Carbon */-6, 2.047558f, 1.702841f, /* Nitrogen */-7, 2.380406f, 1.999246f, /* Oxygen */-8, 5.421751f, 2.27096f, /* Fluorine */-9, 6.043849f, 2.906722f, /* Neon */-10, 6.000148f, 3.834528f, /* Sodium */-11, 0.686327f, 0.950068f, /* Magnesium */-12, 1.31083f, 1.388897f, /* Aluminum */-13, 2.364264f, 1.749102f, 1.269384f, /* Silicon */-14, 1.752741f, 1.198413f, 2.128593f, /* Phosphorus */-15, 2.158033f, 1.805343f, 1.230358f, /* Sulfur */-16, 2.192844f, 1.841078f, 3.109401f, /* Chlorine */-17, 2.63705f, 2.118146f, 1.324033f, /* Argon */-18, 6.000272f, 5.94917f, /* Potassium */-19, 6.000478f, 1.127503f, /* Calcium */-20, 1.528258f, 2.060094f, /* Scandium */-21, 1.402469f, 1.345196f, 1.859012f, /* Titanium */-22, 5.324777f, 1.164068f, 1.41828f, /* Vanadium */-23, 1.97433f, 1.063106f, 1.394806f, /* Chromium */-24, 3.28346f, 1.029394f, 1.623119f, /* Manganese */-25, 2.13168f, 1.52588f, 2.6078f, /* Iron */-26, 1.47915f, 6.002246f, 1.080747f, /* Cobalt */-27, 1.166613f, 3f, 1.860218f, /* Nickel */-28, 1.591828f, 2.304739f, 2.514761f, /* Copper */-29, 1.669096f, 3f, 2.73499f, /* Zinc */-30, 1.512875f, 1.789482f, /* Gallium */-31, 2.339067f, 1.729592f, /* Germanium */-32, 2.546073f, 1.70913f, /* Arsenic */-33, 2.926171f, 1.765191f, 1.392142f, /* Selenium */-34, 2.512366f, 2.007576f, /* Bromine */-35, 4.670684f, 2.035626f, 1.521031f, /* Krypton */-36, 1.312248f, 4.491371f, /* Rubidium */-37, 5.510145f, 1.33517f, /* Strontium */-38, 2.197303f, 1.730137f, /* Yttrium */-39, 0.593368f, 1.490422f, 1.650893f, /* Zirconium */-40, 1.69259f, 1.694916f, 1.567392f, /* Niobium */-41, 2.355562f, 1.386907f, 1.977324f, /* Molybdenum */-42, 1.060429f, 1.350412f, 1.827152f, /* Technetium */-43, 1.956245f, 6.006299f, 1.76736f, /* Ruthenium */-44, 1.459195f, 5.537201f, 2.093164f, /* Rhodium */-45, 1.324919f, 4.306111f, 2.901406f, /* Palladium */-46, 1.658503f, 1.156718f, 2.219861f, /* Silver */-47, 1.994004f, 0.681817f, 6.007328f, /* Cadmium */-48, 1.384108f, 1.957413f, /* Indium */-49, 2.023087f, 2.106618f, /* Tin */-50, 2.383941f, 2.057908f, /* Antimony */-51, 2.391178f, 1.773006f, 2.46559f, /* Tellurium */-52, 2.769862f, 1.731319f, /* Iodine */-53, 4.498653f, 1.917072f, 1.875175f, /* Xenon */-54, 2.759787f, 1.977446f, /* Cesium */-55, 5.956008f, 1.619485f, /* Barium */-56, 1.395379f, 1.430139f, /* Lanthanum */-57, 2.67378f, 1.248192f, 1.688562f, /* Lutetium */-71, 5.471741f, 1.712296f, 2.225892f, /* Hafnium */-72, 3.085344f, 1.575819f, 1.84084f, /* Tantalum */-73, 4.578087f, 4.841244f, 1.838249f, /* Tungsten */-74, 2.66456f, 1.62401f, 1.7944f, /* Rhenium */-75, 2.411839f, 1.815351f, 2.522766f, /* Osmium */-76, 3.031f, 1.59396f, 1.77557f, /* Iridium */-77, 1.500907f, 4.106373f, 2.676047f, /* Platinum */-78, 2.301264f, 1.662404f, 3.168852f, /* Gold */-79, 1.814169f, 1.618657f, 5.053167f, /* Mercury */-80, 2.104896f, 1.516293f, /* Thallium */-81, 3.335883f, 1.766141f, /* Lead */-82, 2.368901f, 1.685246f, /* Bismuth */-83, 3.702377f, 1.872327f, /* Astatine */-85, /* Francium */-87, /* Thorium */-90, 1.435306f, 1.435306f, /* Berkelium */-97, /* Californium */-98, 2f, /* Fermium */-100, /* Mendelevium */-101, /* Nobelium */-102, 4f, /* Lawrencium */-103, /* Rutherfordium */-104, /* Dubnium */-105, }; private final static float[] _PM7_C = { /* Hydrogen */-1, 1.260237f, /* Helium */-2, 3.313204f, 3.657133f, /* Lithium */-3, 0.804974f, 6.02753f, /* Beryllium */-4, 1.036199f, 1.764629f, /* Boron */-5, 1.560481f, 1.449712f, /* Carbon */-6, 1.942244f, 1.708723f, /* Nitrogen */-7, 2.354344f, 2.028288f, /* Oxygen */-8, 5.972309f, 2.349017f, /* Fluorine */-9, 6.07003f, 2.930631f, /* Neon */-10, 6.000148f, 3.834528f, /* Sodium */-11, 1.666701f, 1.397571f, /* Magnesium */-12, 1.170297f, 1.840439f, /* Aluminum */-13, 1.232599f, 1.219336f, 1.617502f, /* Silicon */-14, 1.433994f, 1.671776f, 1.221915f, /* Phosphorus */-15, 2.257933f, 1.555172f, 1.235995f, /* Sulfur */-16, 2.046153f, 1.807678f, 3.510309f, /* Chlorine */-17, 2.223076f, 2.264466f, 0.949994f, /* Argon */-18, 6.000272f, 5.94917f, /* Potassium */-19, 5.422018f, 1.471023f, /* Calcium */-20, 1.477988f, 2.220194f, /* Scandium */-21, 1.794897f, 2.174934f, 5.99286f, /* Titanium */-22, 1.448579f, 1.940695f, 1.093648f, /* Vanadium */-23, 6.051795f, 2.249871f, 1.087345f, /* Chromium */-24, 2.838413f, 1.37956f, 1.188729f, /* Manganese */-25, 1.66644f, 2.078735f, 2.89707f, /* Iron */-26, 1.157576f, 2.737621f, 1.860792f, /* Cobalt */-27, 1.789441f, 1.531664f, 1.951497f, /* Nickel */-28, 1.70834f, 2.000099f, 5.698724f, /* Copper */-29, 1.735325f, 3.219976f, 6.013523f, /* Zinc */-30, 1.56014f, 1.915631f, /* Gallium */-31, 1.913326f, 1.811217f, /* Germanium */-32, 2.762845f, 1.531131f, /* Arsenic */-33, 3.21385f, 1.628384f, 3.314358f, /* Selenium */-34, 2.75113f, 1.901764f, /* Bromine */-35, 3.72548f, 2.242318f, 1.591034f, /* Krypton */-36, 1.312248f, 4.491371f, /* Rubidium */-37, 1.314831f, 6.015581f, /* Strontium */-38, 2.092264f, 3.314082f, /* Yttrium */-39, 1.605083f, 2.131069f, 6.021645f, /* Zirconium */-40, 1.373517f, 1.141705f, 1.618769f, /* Niobium */-41, 2.761686f, 5.999062f, 1.611677f, /* Molybdenum */-42, 1.595399f, 1.426575f, 1.787748f, /* Technetium */-43, 2.104672f, 2.669984f, 3.030496f, /* Ruthenium */-44, 1.605646f, 4.58082f, 1.244578f, /* Rhodium */-45, 1.591465f, 4.546046f, 2.685918f, /* Palladium */-46, 5.790768f, 2.169788f, 1.327661f, /* Silver */-47, 1.793032f, 2.528721f, 3.524808f, /* Cadmium */-48, 3.670047f, 1.857036f, /* Indium */-49, 1.902085f, 1.940127f, /* Tin */-50, 1.959238f, 1.976146f, /* Antimony */-51, 1.9986f, 1.887062f, 1.475516f, /* Tellurium */-52, 3.024819f, 2.598283f, /* Iodine */-53, 3.316202f, 2.449124f, 1.716121f, /* Xenon */-54, 3.208788f, 2.727979f, /* Cesium */-55, 1.776064f, 6.02531f, /* Barium */-56, 1.75049f, 1.968788f, /* Lanthanum */-57, 3.398968f, 1.811983f, 1.894574f, /* Lutetium */-71, 2.327039f, 6.000335f, 1.208414f, /* Hafnium */-72, 2.854938f, 3.079458f, 2.067146f, /* Tantalum */-73, 4.116264f, 3.380936f, 1.755408f, /* Tungsten */-74, 3.881177f, 2.044717f, 1.928901f, /* Rhenium */-75, 2.452162f, 1.583194f, 2.414839f, /* Osmium */-76, 3.094808f, 2.845232f, 1.986395f, /* Iridium */-77, 1.924564f, 3.510744f, 2.437796f, /* Platinum */-78, 2.922551f, 0.725689f, 2.158085f, /* Gold */-79, 1.904923f, 2.408005f, 4.377691f, /* Mercury */-80, 2.575831f, 1.955505f, /* Thallium */-81, 1.903342f, 2.838647f, 5.015677f, /* Lead */-82, 4.706006f, 2.591455f, /* Bismuth */-83, 5.465413f, 2.037481f, 2.8554f, /* Astatine */-85, /* Francium */-87, /* Thorium */-90, 1.435306f, 1.435306f, /* Berkelium */-97, /* Californium */-98, 2f, /* Fermium */-100, /* Mendelevium */-101, /* Nobelium */-102, 4f, /* Lawrencium */-103, /* Rutherfordium */-104, /* Dubnium */-105, }; private final static float[] _RM1_C = { /* Hydrogen */-1, 1.0826737f, /* Carbon */-6, 1.850188f, 1.7683009f, /* Nitrogen */-7, 2.3744716f, 1.9781257f, /* Oxygen */-8, 3.1793691f, 2.5536191f, /* Fluorine */-9, 4.4033791f, 2.6484156f, /* Phosphorus */-15, 2.1224012f, 1.7432795f, /* Sulfur */-16, 2.1334431f, 1.8746065f, /* Chlorine */-17, 3.8649107f, 1.8959314f, /* Bromine */-35, 5.7315721f, 2.0314758f, /* Iodine */-53, 2.5300375f, 2.3173868f, /* Lanthanum */-57, 1.272677f, 1.423276f, 1.410369f, /* Cerium */-58, 1.281028f, 1.425366f, 1.412866f, /* Praseodymium */-59, 1.538039f, 1.581647f, 1.374904f, /* Neodymium */-60, 1.45829f, 1.570516f, 1.513561f, /* Promethium */-61, 1.065536f, 1.846925f, 1.424049f, /* Samarium */-62, 1.293914f, 1.738656f, 1.521378f, /* Europium */-63, 1.350342f, 1.733714f, 1.494122f, /* Gadolinium */-64, 1.272776f, 1.908122f, 1.515905f, /* Terbium */-65, 1.210052f, 1.921514f, 1.528123f, /* Dysprosium */-66, 1.295275f, 1.912107f, 1.413397f, /* Holmium */-67, 1.33055f, 1.779559f, 1.536524f, /* Erbium */-68, 1.347757f, 1.806481f, 1.466189f, /* Thulium */-69, 1.369147f, 1.674365f, 1.714394f, /* Ytterbium */-70, 1.239808f, 1.849144f, 1.485378f, /* Lutetium */-71, 1.425302f, 1.790353f, 1.642603f, /* Nobelium */-102, 4f, 0.3f, }; }