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00020 #include <string.h>
00021
00022
00023 #include "QCMndoParam.hpp"
00024
00025
00029 enum QCMonocentricIntegrals {
00030 s_s, px_px, py_py, pz_pz
00031 };
00032
00033
00034
00038 const int QCMndoParam::S_ORB_IND = 0;
00040 const int QCMndoParam::FIRST_P_ORB_IND = 1;
00042 const int QCMndoParam::FIRST_D_ORB_IND = 4;
00044 const int QCMndoParam::NB_S_ORB = 1;
00046 const int QCMndoParam::NB_P_ORB = 3;
00048 const int QCMndoParam::NB_D_ORB = 5;
00049
00050 const string QCMndoParam::U_S ("U s");
00051 const string QCMndoParam::U_P ("U p");
00052 const string QCMndoParam::DZETA_S ("dzeta s");
00053 const string QCMndoParam::DZETA_P ("dzeta p");
00054 const string QCMndoParam::BETA_S ("beta s");
00055 const string QCMndoParam::BETA_P ("beta p");
00056 const string QCMndoParam::ALPHA ("alpha");
00057 const string QCMndoParam::G_SS ("Gss");
00058 const string QCMndoParam::G_SP ("Gsp");
00059 const string QCMndoParam::G_PP ("Gpp");
00060 const string QCMndoParam::G_P2 ("Gp2");
00061 const string QCMndoParam::H_SP ("Hsp");
00062 const string QCMndoParam::D_1 ("D1");
00063 const string QCMndoParam::D_2 ("D2");
00064 const string QCMndoParam::R_O0 ("ro0");
00065 const string QCMndoParam::R_O1 ("ro1");
00066 const string QCMndoParam::R_O2 ("ro2");
00067 const string QCMndoParam::ELECTRONIC_ENERGY ("electronic energy");
00068 const string QCMndoParam::HEAT_OF_FORMATION ("heat of formation");
00069
00070
00074 QCMndoParam::QCMndoParam (void) :
00075 QCParameter(),
00076 GPtr(NULL),
00077 HPtr(NULL),
00078 D1(0e0),
00079 D2(0e0),
00080 ro0(0e0),
00081 ro1(0e0),
00082 ro2(0e0),
00083 UPtr(NULL),
00084 betaPtr(NULL),
00085 dzetaS(0e0),
00086 dzetaP(0e0),
00087 alpha(0e0),
00088 elecEnergyOfAtom(0e0),
00089 heatOfFormation(0e0)
00090 {
00091 const int NB_S_n_P = NB_S_ORB + NB_P_ORB;
00092
00093
00094 betaPtr = new QCFloat [NB_S_n_P];
00095 UPtr = new QCFloat [NB_S_n_P];
00096
00097
00098 GPtr = new QCFloat* [NB_S_n_P];
00099 for (int i=0; i < NB_S_n_P; i++) {
00100 GPtr[i] = new QCFloat [NB_S_n_P];
00101 }
00102
00103
00104 HPtr = new QCFloat* [NB_S_n_P];
00105 for (int i=0; i < NB_S_n_P; i++) {
00106 HPtr[i] = new QCFloat [NB_S_n_P];
00107 }
00108
00109
00110 memset(betaPtr, 0, NB_S_n_P*sizeof(QCFloat) );
00111 memset(UPtr, 0, NB_S_n_P*sizeof(QCFloat) );
00112 for (int i=0; i < NB_S_n_P; i++) {
00113 memset(GPtr[i], 0, NB_S_n_P*sizeof(QCFloat) );
00114 memset(HPtr[i], 0, NB_S_n_P*sizeof(QCFloat) );
00115 }
00116 }
00117
00118
00119
00123 QCMndoParam::~QCMndoParam (void) {
00124 const int NB_S_n_P = NB_S_ORB + NB_P_ORB;
00125
00126 if (betaPtr) {
00127 delete [] betaPtr;
00128 betaPtr = NULL;
00129 }
00130
00131 if (UPtr) {
00132 delete [] UPtr;
00133 UPtr = NULL;
00134 }
00135
00136 for (int i=0; i < NB_S_n_P; i++) {
00137 if (GPtr[i]) {
00138 delete [] GPtr[i];
00139 }
00140 }
00141
00142 if (GPtr) {
00143 delete [] GPtr;
00144 GPtr = NULL;
00145 }
00146
00147 for (int i=0; i < NB_S_n_P; i++) {
00148 if (HPtr[i]) {
00149 delete [] HPtr[i];
00150 }
00151 }
00152
00153 if (HPtr) {
00154 delete [] HPtr;
00155 HPtr = NULL;
00156 }
00157 }
00158
00159
00160
00161
00165 void
00166 QCMndoParam::readSetOfParameters (QCReader *reader) {
00167
00168 QCFloat value;
00169 QCFloat Gss, Gsp, Gpp, Gp2, Hsp;
00170
00171 QCParameter::readSetOfParameters (reader);
00172
00173 reader->readLiteralAndVal(U_S, UPtr[S_ORB_IND]);
00174 reader->readLiteralAndVal(U_P, UPtr[FIRST_P_ORB_IND]);
00175 for (int i=FIRST_P_ORB_IND+1; i < FIRST_D_ORB_IND; i++) {
00176 UPtr[i] = UPtr[FIRST_P_ORB_IND];
00177 }
00178
00179 reader->readLiteralAndVal(DZETA_S, dzetaS);
00180 reader->readLiteralAndVal(DZETA_P, dzetaP);
00181 reader->readLiteralAndVal(BETA_S, betaPtr[S_ORB_IND]);
00182 reader->readLiteralAndVal(BETA_P, betaPtr[FIRST_P_ORB_IND]);
00183 for (int i=FIRST_P_ORB_IND+1; i < FIRST_D_ORB_IND; i++) {
00184 betaPtr[i] = betaPtr[FIRST_P_ORB_IND];
00185 }
00186
00187 reader->readLiteralAndVal(ALPHA, alpha);
00188
00189 reader->readLiteralAndVal(G_SS, Gss);
00190 reader->readLiteralAndVal(G_SP, Gsp);
00191 reader->readLiteralAndVal(G_PP, Gpp);
00192 reader->readLiteralAndVal(G_P2, Gp2);
00193 reader->readLiteralAndVal(H_SP, Hsp);
00194
00195 fillGPtr(Gss, Gsp, Gpp, Gp2);
00196 fillHPtr(Gss, Gpp, Gp2, Hsp);
00197
00198 reader->readLiteralAndVal(D_1, D1);
00199 reader->readLiteralAndVal(D_2, D2);
00200
00201 reader->readLiteralAndVal(R_O0, value);
00202 setRo0(value);
00203 reader->readLiteralAndVal(R_O1, value);
00204 setRo1(value);
00205 reader->readLiteralAndVal(R_O2, value);
00206 setRo2(value);
00207
00208 reader->readLiteralAndVal(ELECTRONIC_ENERGY, elecEnergyOfAtom);
00209 reader->readLiteralAndVal(HEAT_OF_FORMATION, heatOfFormation);
00210
00211
00212 }
00213
00214
00215
00216
00217
00221 void
00222 QCMndoParam::setRo0 (const QCFloat& extVal) {
00223 if (extVal) {
00224 ro0 = QC_HALF / extVal;
00225 }
00226 }
00227
00228
00232 void
00233 QCMndoParam::setRo1 (const QCFloat& extVal) {
00234 if (extVal) {
00235 ro1 = QC_HALF / extVal;
00236 }
00237 }
00238
00239
00243 void
00244 QCMndoParam::setRo2 (const QCFloat& extVal) {
00245 if (extVal) {
00246 ro2 = QC_HALF / extVal;
00247 }
00248 }
00249
00250
00254 void
00255 QCMndoParam::fillGPtr (const QCFloat& Gss, const QCFloat& Gsp,
00256 const QCFloat& Gpp, const QCFloat& Gp2) {
00257
00258
00259 GPtr[s_s] [s_s] = Gss;
00260 GPtr[s_s] [px_px] = Gsp;
00261 GPtr[s_s] [py_py] = Gsp;
00262 GPtr[s_s] [pz_pz] = Gsp;
00263 GPtr[px_px][s_s] = Gsp;
00264 GPtr[px_px][px_px] = Gpp;
00265 GPtr[px_px][py_py] = Gp2;
00266 GPtr[px_px][pz_pz] = Gp2;
00267 GPtr[py_py][s_s] = Gsp;
00268 GPtr[py_py][px_px] = Gp2;
00269 GPtr[py_py][py_py] = Gpp;
00270 GPtr[py_py][pz_pz] = Gp2;
00271 GPtr[pz_pz][s_s] = Gsp;
00272 GPtr[pz_pz][px_px] = Gp2;
00273 GPtr[pz_pz][py_py] = Gp2;
00274 GPtr[pz_pz][pz_pz] = Gpp;
00275 }
00276
00277
00278
00282 void
00283 QCMndoParam::fillHPtr (const QCFloat& Gss, const QCFloat& Gpp,
00284 const QCFloat& Gp2, const QCFloat& Hsp) {
00285
00286 const QCFloat Hp2 = QC_HALF * (Gpp - Gp2);
00287
00288
00289 HPtr[s_s] [s_s] = Gss;
00290 HPtr[s_s] [px_px] = Hsp;
00291 HPtr[s_s] [py_py] = Hsp;
00292 HPtr[s_s] [pz_pz] = Hsp;
00293 HPtr[px_px][s_s] = Hsp;
00294 HPtr[px_px][px_px] = Gpp;
00295 HPtr[px_px][py_py] = Hp2;
00296 HPtr[px_px][pz_pz] = Hp2;
00297 HPtr[py_py][s_s] = Hsp;
00298 HPtr[py_py][px_px] = Hp2;
00299 HPtr[py_py][py_py] = Gpp;
00300 HPtr[py_py][pz_pz] = Hp2;
00301 HPtr[pz_pz][s_s] = Hsp;
00302 HPtr[pz_pz][px_px] = Hp2;
00303 HPtr[pz_pz][py_py] = Hp2;
00304 HPtr[pz_pz][pz_pz] = Gpp;
00305 }
00306
00307
00308
00312 ostream&
00313 operator << (ostream& out, const QCMndoParam& param) {
00314
00315 out << param.QCParameter::asBase();
00316
00317 out << " * Us: " << param.UPtr[QCMndoParam::S_ORB_IND]
00318 << "\n * Up: " << param.UPtr[QCMndoParam::FIRST_P_ORB_IND]
00319 << "\n * dzetaS: " << param.dzetaS
00320 << "\n * dzetaP: " << param.dzetaP
00321 << "\n * betaS: " << param.betaPtr[QCMndoParam::S_ORB_IND]
00322 << "\n * betaP: " << param.betaPtr[QCMndoParam::FIRST_P_ORB_IND]
00323 << "\n * alpha: " << param.alpha
00324 << "\n * Gss: " << param.GPtr[s_s][s_s]
00325 << "\n * Gsp: " << param.GPtr[px_px][s_s]
00326 << "\n * Gpp: " << param.GPtr[px_px][px_px]
00327 << "\n * Gp2: " << param.GPtr[py_py][px_px]
00328 << "\n * Hsp: " << param.HPtr[px_px][s_s]
00329 << "\n * D1: " << param.D1
00330 << "\n * D2: " << param.D2
00331 << "\n * ro0: " << param.ro0
00332 << "\n * ro1: " << param.ro1
00333 << "\n * ro2: " << param.ro2
00334 << "\n * elecEnergyOfAtom: " << param.elecEnergyOfAtom
00335 << "\n * HeatOfFormation: " << param.heatOfFormation
00336 << endl;
00337
00338 return out;
00339 }