| Revisão | e87d80377d6fa1ecc6871824a5dcb3c35de9c374 (tree) |
|---|---|
| Hora | 2013-11-30 17:30:37 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
The coulomb interaction between cores of qm-atoms is refactored to use cache. #32469
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1571 1136aad2-a195-0410-b898-f5ea1d11b9d8
src/mndo/Mndo.cpp (diff)| @@ -317,11 +317,13 @@ double Mndo::GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(const Atom& atom | ||
| 317 | 317 | double Mndo::GetDiatomCoreRepulsionEnergy(int indexAtomA, int indexAtomB) const{ |
| 318 | 318 | const Atom& atomA = *this->molecule->GetAtom(indexAtomA); |
| 319 | 319 | const Atom& atomB = *this->molecule->GetAtom(indexAtomB); |
| 320 | - double temp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, | |
| 321 | - atomB, | |
| 322 | - this->molecule->GetDistanceAtoms(atomA, atomB)); | |
| 323 | - double twoElecInt = this->GetNddoRepulsionIntegral(atomA, s, s, atomB, s, s); | |
| 324 | - return atomA.GetCoreCharge()*atomB.GetCoreCharge()*twoElecInt*temp; | |
| 320 | + double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, | |
| 321 | + atomB, | |
| 322 | + this->molecule->GetDistanceAtoms(atomA, atomB)); | |
| 323 | + return atomA.GetCoreCharge() | |
| 324 | + *atomB.GetCoreCharge() | |
| 325 | + *this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s] | |
| 326 | + *tmp; | |
| 325 | 327 | } |
| 326 | 328 | |
| 327 | 329 | // First derivative of diatomic core repulsion energy. |
| @@ -333,13 +335,13 @@ double Mndo::GetDiatomCoreRepulsion1stDerivative(int indexAtomA, | ||
| 333 | 335 | const Atom& atomA = *this->molecule->GetAtom(indexAtomA); |
| 334 | 336 | const Atom& atomB = *this->molecule->GetAtom(indexAtomB); |
| 335 | 337 | double distanceAB = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); |
| 336 | - double twoElecInt = this->GetNddoRepulsionIntegral(atomA, s, s, atomB, s, s); | |
| 338 | + double twoElecInt = this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s]; | |
| 337 | 339 | double twoElecInt1stDeriv = this->GetNddoRepulsionIntegral1stDerivative( |
| 338 | 340 | atomA, s, s, atomB, s, s, axisA); |
| 339 | - double temp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, atomB, distanceAB); | |
| 340 | - double tempDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, atomB, distanceAB, axisA); | |
| 341 | + double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, atomB, distanceAB); | |
| 342 | + double tmpDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, atomB, distanceAB, axisA); | |
| 341 | 343 | value = atomA.GetCoreCharge()*atomB.GetCoreCharge() |
| 342 | - *(twoElecInt1stDeriv*temp + twoElecInt*tempDeriv); | |
| 344 | + *(twoElecInt1stDeriv*tmp + twoElecInt*tmpDeriv); | |
| 343 | 345 | return value; |
| 344 | 346 | } |
| 345 | 347 |
| @@ -353,8 +355,7 @@ double Mndo::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, | ||
| 353 | 355 | const Atom& atomA = *this->molecule->GetAtom(indexAtomA); |
| 354 | 356 | const Atom& atomB = *this->molecule->GetAtom(indexAtomB); |
| 355 | 357 | double distanceAB = this->molecule->GetDistanceAtoms(indexAtomA, indexAtomB); |
| 356 | - double twoElecInt = this->GetNddoRepulsionIntegral(atomA, s, s, | |
| 357 | - atomB, s, s); | |
| 358 | + double twoElecInt = this->twoElecsTwoAtomCores[indexAtomA][indexAtomB][s][s][s][s]; | |
| 358 | 359 | double twoElecInt1stDeriv1 = this->GetNddoRepulsionIntegral1stDerivative(atomA, s, s, |
| 359 | 360 | atomB, s, s, |
| 360 | 361 | axisA1); |
| @@ -366,28 +367,28 @@ double Mndo::GetDiatomCoreRepulsion2ndDerivative(int indexAtomA, | ||
| 366 | 367 | axisA1, |
| 367 | 368 | axisA2); |
| 368 | 369 | |
| 369 | - double temp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, | |
| 370 | - atomB, | |
| 371 | - distanceAB); | |
| 372 | - double temp1stDeriv1 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, | |
| 373 | - atomB, | |
| 374 | - distanceAB, | |
| 375 | - axisA1); | |
| 376 | - double temp1stDeriv2 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, | |
| 377 | - atomB, | |
| 378 | - distanceAB, | |
| 379 | - axisA2); | |
| 380 | - double temp2ndDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(atomA, | |
| 370 | + double tmp = this->GetAuxiliaryDiatomCoreRepulsionEnergy(atomA, | |
| 371 | + atomB, | |
| 372 | + distanceAB); | |
| 373 | + double tmp1stDeriv1 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, | |
| 374 | + atomB, | |
| 375 | + distanceAB, | |
| 376 | + axisA1); | |
| 377 | + double tmp1stDeriv2 = this->GetAuxiliaryDiatomCoreRepulsionEnergy1stDerivative(atomA, | |
| 381 | 378 | atomB, |
| 382 | 379 | distanceAB, |
| 383 | - axisA1, | |
| 384 | 380 | axisA2); |
| 381 | + double tmp2ndDeriv = this->GetAuxiliaryDiatomCoreRepulsionEnergy2ndDerivative(atomA, | |
| 382 | + atomB, | |
| 383 | + distanceAB, | |
| 384 | + axisA1, | |
| 385 | + axisA2); | |
| 385 | 386 | |
| 386 | 387 | value = atomA.GetCoreCharge()*atomB.GetCoreCharge(); |
| 387 | - value *= twoElecInt*temp2ndDeriv | |
| 388 | - +twoElecInt1stDeriv1*temp1stDeriv2 | |
| 389 | - +twoElecInt1stDeriv2*temp1stDeriv1 | |
| 390 | - +twoElecInt2ndDeriv*temp; | |
| 388 | + value *= twoElecInt*tmp2ndDeriv | |
| 389 | + +twoElecInt1stDeriv1*tmp1stDeriv2 | |
| 390 | + +twoElecInt1stDeriv2*tmp1stDeriv1 | |
| 391 | + +twoElecInt2ndDeriv*tmp; | |
| 391 | 392 | return value; |
| 392 | 393 | } |
| 393 | 394 |
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