/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
H A D | dftbplusu.F90 | 115 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 116 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 130 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 131 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 133 iStart2 = orb%posShell(iUJ(ik,ii,iSpecies),iSpecies) 222 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 223 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 237 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 238 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 332 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) [all …]
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H A D | spin.F90 | 68 integer :: nAtom, iAtom, iSpecies, iShell, iShell2, nSpin, iSpin local 81 iSpecies = species(iAtom) 82 do iShell = 1, orb%nShell(iSpecies) 83 do iShell2 = 1, orb%nShell(iSpecies) 85 & spinW(iShell, iShell2, iSpecies) * chargePerShell(iShell2, iAtom, iSpin)
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H A D | spinorbit.F90 | 308 subroutine getLSOperatorsForSpecies(orb, xi, iSpecies, speciesZ, speciesPlus) argument 317 integer, intent(in) :: iSpecies local 333 do iShell = 1, orb%nShell(iSpecies) 334 ll = orb%angShell(iShell, iSpecies) 339 iOrbStart = orb%posShell(iShell, iSpecies) 340 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1 343 & 0.5_dp * xi(iShell, iSpecies) * Lz(1:nOrbShell, 1:nOrbShell) 345 & 0.5_dp * xi(iShell, iSpecies) * Lplus(1:nOrbShell, 1:nOrbShell)
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/ |
H A D | ZBL.cpp | 145 if (iSpecies != jSpecies) in set_coeff() 147 d1a(jSpecies, iSpecies) = d1a(iSpecies, jSpecies); in set_coeff() 148 d2a(jSpecies, iSpecies) = d2a(iSpecies, jSpecies); in set_coeff() 149 d3a(jSpecies, iSpecies) = d3a(iSpecies, jSpecies); in set_coeff() 150 d4a(jSpecies, iSpecies) = d4a(iSpecies, jSpecies); in set_coeff() 151 zze(jSpecies, iSpecies) = zze(iSpecies, jSpecies); in set_coeff() 172 sw1(jSpecies, iSpecies) = sw1(iSpecies, jSpecies); in set_coeff() 173 sw2(jSpecies, iSpecies) = sw2(iSpecies, jSpecies); in set_coeff() 174 sw3(jSpecies, iSpecies) = sw3(iSpecies, jSpecies); in set_coeff() 175 sw4(jSpecies, iSpecies) = sw4(iSpecies, jSpecies); in set_coeff() [all …]
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H A D | SNAPImplementation.cpp | 403 for (int iSpecies = 0; iSpecies < nAllSpecies; ++iSpecies) in WriteParameterizedModel() local 482 for (int iSpecies = 0; iSpecies < nAllSpecies; ++iSpecies) in WriteParameterizedModel() local 1185 if (iSpecies == jSpecies) in ProcessParameterFiles() 1406 if (iSpecies != jSpecies) in ProcessParameterFiles() 1429 snapflag[iSpecies] = true; in ProcessParameterFiles() 1692 for (int iSpecies = 0; iSpecies < nAllSpecies; ++iSpecies) in setRefreshMutableValues() local 2029 if (!snapflag[iSpecies]) in computeBispectrum() 2110 if (!snapflag[iSpecies]) in computeBeta() 2165 if (snapflag[iSpecies]) in computeBeta() 2312 if (snapflag[iSpecies]) in Compute() [all …]
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H A D | ZBL.hpp | 127 void set_coeff(int const iSpecies, 143 double e_zbl(double const rij, int const iSpecies, int const jSpecies); 153 double dzbldr(double const rij, int const iSpecies, int const jSpecies); 163 double d2zbldr2(double const rij, int const iSpecies, int const jSpecies);
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/dports/games/xfrisk/XFrisk/ |
H A D | addPlayer.c | 62 void PLAYER_SetSpecies(Int32 iSpecies); 63 void PLAYER_SpeciesCreated(Int32 iSpecies); 64 void PLAYER_SpeciesDestroyed(Int32 iSpecies); 70 Int32 PLAYER_SpeciesToSlot(Int32 iSpecies); 439 void PLAYER_SetSpecies(Int32 iSpecies) in PLAYER_SetSpecies() argument 450 RISK_GetAuthorOfSpecies(iSpecies), NULL); in PLAYER_SetSpecies() 578 UNUSED(iSpecies); in PLAYER_SpeciesDestroyed() 591 void PLAYER_SpeciesCreated(Int32 iSpecies) in PLAYER_SpeciesCreated() argument 593 UNUSED(iSpecies); in PLAYER_SpeciesCreated() 663 Int32 PLAYER_SpeciesToSlot(Int32 iSpecies) in PLAYER_SpeciesToSlot() argument [all …]
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H A D | clients.c | 74 Int32 iState, iType, iSpecies; member 206 void CLIENTS_SetSpecies(Int32 iNumClient, Int32 iSpecies) in CLIENTS_SetSpecies() argument 211 pClients[iNumClient].iSpecies = iSpecies; in CLIENTS_SetSpecies() 307 return pClients[iNumClient].iSpecies; in CLIENTS_GetSpecies()
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H A D | server.c | 1349 Int32 i, iPlayer, iSpecies; in SRV_ReplicateRegistrationData() local 1352 for (i=iSpecies=1; i<RISK_GetNumSpecies(); i++, iSpecies++) in SRV_ReplicateRegistrationData() 1354 while (RISK_GetAllocationStateOfSpecies(iSpecies) == ALLOC_NONE) in SRV_ReplicateRegistrationData() 1355 iSpecies++; in SRV_ReplicateRegistrationData() 1357 RISK_SelectiveReplicate(iCommLinkDest, SPE_NAME, iSpecies, 0); in SRV_ReplicateRegistrationData() 1358 RISK_SelectiveReplicate(iCommLinkDest, SPE_VERSION, iSpecies, 0); in SRV_ReplicateRegistrationData() 1359 RISK_SelectiveReplicate(iCommLinkDest, SPE_DESCRIPTION, iSpecies, 0); in SRV_ReplicateRegistrationData() 1360 RISK_SelectiveReplicate(iCommLinkDest, SPE_AUTHOR, iSpecies, 0); in SRV_ReplicateRegistrationData() 1361 RISK_SelectiveReplicate(iCommLinkDest, SPE_CLIENT, iSpecies, 0); in SRV_ReplicateRegistrationData() 1362 RISK_SelectiveReplicate(iCommLinkDest, SPE_ALLOCATION, iSpecies, 0); in SRV_ReplicateRegistrationData()
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H A D | riskgame.c | 101 Int32 iSpecies; member 578 RiskGame.pPlayers[iIndex1].iSpecies = iValue; in RISK_ProcessMessage() 842 void RISK_SetSpeciesOfPlayer(Int32 iPlayer, Int32 iSpecies) in RISK_SetSpeciesOfPlayer() argument 845 _RISK_Replicate(PLR_SPECIES, iPlayer, 0, NULL, iSpecies); in RISK_SetSpeciesOfPlayer() 987 return RiskGame.pPlayers[iPlayer].iSpecies; in RISK_GetSpeciesOfPlayer() 1678 SpeciesObject *_RISK_GetSpecies(Int32 iSpecies) in _RISK_GetSpecies() argument 1688 ptr && i!=iSpecies; in _RISK_GetSpecies() 1692 D_Assert(i==iSpecies || i<iSpecies, "Passed over iSpecies?"); in _RISK_GetSpecies() 1705 i!=iSpecies; in _RISK_GetSpecies() 1757 return RiskGame.pPlayers[iIndex1].iSpecies; in _RISK_GetIntValue()
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H A D | aiColson.c | 71 void AddPlayer(Char *Name, Char *Color, Int32 iSpecies) in AddPlayer() argument 86 RISK_SetSpeciesOfPlayer(iReply, iSpecies); in AddPlayer() 99 void InitClient(Int32 iSpecies) in InitClient() argument 103 snprintf(Name, sizeof(Name), "Titi-%d", iSpecies); in InitClient() 104 AddPlayer(Name, "#FFFF00", iSpecies); in InitClient() 105 snprintf(Name, sizeof(Name), "Toto-%d", iSpecies); in InitClient() 106 AddPlayer(Name, "#FF0000", iSpecies); in InitClient() 107 snprintf(Name, sizeof(Name), "Truc-%d", iSpecies); in InitClient() 108 AddPlayer(Name, "#00FF00", iSpecies); in InitClient() 593 void InitGame(Int32 iSpecies) in InitGame() argument [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/MFF__MD_514777050453_001/ |
H A D | README | 136 if (iSpecies == SPEC1 && jSpecies == SPEC1 && kSpecies == SPEC1 && lSpecies == SPEC1) interaction_i… 137 else if (iSpecies == SPEC1 && jSpecies == SPEC1 && kSpecies == SPEC1 && lSpecies == SPEC2) interact… 138 else if (iSpecies == SPEC1 && jSpecies == SPEC1 && kSpecies == SPEC2 && lSpecies == SPEC1) interact… 139 else if (iSpecies == SPEC1 && jSpecies == SPEC1 && kSpecies == SPEC2 && lSpecies == SPEC2) interact… 140 else if (iSpecies == SPEC1 && jSpecies == SPEC2 && kSpecies == SPEC1 && lSpecies == SPEC1) interact… 141 else if (iSpecies == SPEC1 && jSpecies == SPEC2 && kSpecies == SPEC1 && lSpecies == SPEC2) interact… 142 else if (iSpecies == SPEC1 && jSpecies == SPEC2 && kSpecies == SPEC2 && lSpecies == SPEC1) interact… 143 else if (iSpecies == SPEC1 && jSpecies == SPEC2 && kSpecies == SPEC2 && lSpecies == SPEC2) interact… 144 else if (iSpecies == SPEC2 && jSpecies == SPEC1 && kSpecies == SPEC1 && lSpecies == SPEC1) interact… 145 else if (iSpecies == SPEC2 && jSpecies == SPEC1 && kSpecies == SPEC1 && lSpecies == SPEC2) interact… [all …]
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H A D | MFF.c | 1358 int iSpecies; in compute() local 1498 iSpecies = particleSpeciesCodes[i]; in compute() 1510 if (iSpecies == SPEC1 && jSpecies == SPEC1) in compute() 1512 else if (iSpecies == SPEC2 && jSpecies == SPEC2) in compute() 1634 else if (iSpecies == SPEC1 && jSpecies == SPEC1 in compute() 1637 else if (iSpecies == SPEC1 && jSpecies == SPEC2 in compute() 1640 else if (iSpecies == SPEC1 && jSpecies == SPEC2 in compute() 1643 else if (iSpecies == SPEC2 && jSpecies == SPEC1 in compute() 1646 else if (iSpecies == SPEC2 && jSpecies == SPEC1 in compute() 1649 else if (iSpecies == SPEC2 && jSpecies == SPEC2 in compute() [all …]
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/ |
H A D | angmomentum.F90 | 91 integer, intent(in) :: iSpecies local 105 do iShell = 1, orb%nShell(iSpecies) 106 ll = orb%angShell(iShell, iSpecies) 107 iOrbStart = orb%posShell(iShell, iSpecies) 108 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1 322 subroutine localGetLOperatorsForSpecies(orb, iSpecies, speciesL) argument 328 integer, intent(in) :: iSpecies local 336 do iShell = 1, orb%nShell(iSpecies) 337 ll = orb%angShell(iShell, iSpecies) 338 iOrbStart = orb%posShell(iShell, iSpecies) [all …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/ |
H A D | eeI_JastrowBuilder.cpp | 39 std::string iSpecies, eSpecies1("u"), eSpecies2("u"); in putkids() local 41 rAttrib.add(iSpecies, "ispecies"); in putkids() 49 functor->iSpecies = iSpecies; in putkids() 52 int iNum = iSet.findSpecies(iSpecies); in putkids() 57 …APP_ABORT("ion species " + iSpecies + " requested for Jastrow " + jname + " does not exist in Part… in putkids()
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/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/ |
H A D | LennardJones612Implementation.hpp | 280 * (constFourEpsSig12_2D[iSpecies][jSpecies] * r6iv \ 281 - constFourEpsSig6_2D[iSpecies][jSpecies]) exshift; 369 int const iSpecies = particleSpeciesCodes[i]; in Compute() local 393 if (rij2 <= constCutoffsSq2D[iSpecies][jSpecies]) in Compute() 407 * (constSixTwentyFourEpsSig12_2D[iSpecies][jSpecies] * r6iv in Compute() 408 - constOneSixtyEightEpsSig6_2D[iSpecies][jSpecies]) in Compute() 423 * (constTwentyFourEpsSig6_2D[iSpecies][jSpecies] in Compute() 424 - constFortyEightEpsSig12_2D[iSpecies][jSpecies] * r6iv) in Compute() 437 LENNARD_JONES_PHI(-constShifts2D[iSpecies][jSpecies]); in Compute()
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H A D | LennardJones612Implementation.cpp | 871 for (int iSpecies = 0; iSpecies < numberModelSpecies_; iSpecies++) in SetRefreshMutableValues() local 873 for (int jSpecies = 0; jSpecies <= iSpecies; jSpecies++) in SetRefreshMutableValues() 875 int const index = jSpecies * numberModelSpecies_ + iSpecies in SetRefreshMutableValues() 881 shifts2D_[iSpecies][jSpecies] = shifts2D_[jSpecies][iSpecies] = phi; in SetRefreshMutableValues()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/ |
H A D | LennardJones612Implementation.hpp | 275 * (constFourEpsSig12_2D[iSpecies][jSpecies] * r6iv \ 276 - constFourEpsSig6_2D[iSpecies][jSpecies]) exshift; 363 int const iSpecies = particleSpeciesCodes[i]; in Compute() local 386 if (rij2 <= constCutoffsSq2D[iSpecies][jSpecies]) in Compute() 400 * (constSixTwentyFourEpsSig12_2D[iSpecies][jSpecies] * r6iv in Compute() 401 - constOneSixtyEightEpsSig6_2D[iSpecies][jSpecies]) in Compute() 416 * (constTwentyFourEpsSig6_2D[iSpecies][jSpecies] in Compute() 417 - constFortyEightEpsSig12_2D[iSpecies][jSpecies] * r6iv) in Compute() 429 { LENNARD_JONES_PHI(-constShifts2D[iSpecies][jSpecies]); } in Compute()
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H A D | LennardJones612Implementation.cpp | 844 for (int iSpecies = 0; iSpecies < numberModelSpecies_; iSpecies++) in SetRefreshMutableValues() local 846 for (int jSpecies = 0; jSpecies <= iSpecies; jSpecies++) in SetRefreshMutableValues() 848 int const index = jSpecies * numberModelSpecies_ + iSpecies in SetRefreshMutableValues() 854 shifts2D_[iSpecies][jSpecies] = shifts2D_[jSpecies][iSpecies] = phi; in SetRefreshMutableValues()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/ |
H A D | StillingerWeberImplementation.hpp | 352 int const iSpecies = particleSpeciesCodes[i]; in Compute() local 369 if (rij_sq <= cutoffSq_2D_[iSpecies][jSpecies]) in Compute() 387 iSpecies, jSpecies, rij_mag, phi_two, dphi_two, d2phi_two); in Compute() 403 CalcPhiDphiTwo(iSpecies, jSpecies, rij_mag, phi_two, dphi_two); in Compute() 413 CalcPhiTwo(iSpecies, jSpecies, rij_mag, phi_two); in Compute() 502 if (iSpecies == jSpecies || iSpecies == kSpecies) { continue; } in Compute() 523 if ((rik_sq <= cutoffSq_2D_[iSpecies][kSpecies]) in Compute() 524 && (rjk_mag <= cutoff_jk_[iSpecies])) in Compute() 536 CalcPhiD2phiThree(iSpecies, in Compute() 561 CalcPhiDphiThree(iSpecies, in Compute() [all …]
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/ |
H A D | StillingerWeberImplementation.hpp | 357 int const iSpecies = particleSpeciesCodes[i]; in Compute() local 374 if (rij_sq <= cutoffSq_2D_[iSpecies][jSpecies]) in Compute() 392 iSpecies, jSpecies, rij_mag, phi_two, dphi_two, d2phi_two); in Compute() 408 CalcPhiDphiTwo(iSpecies, jSpecies, rij_mag, phi_two, dphi_two); in Compute() 418 CalcPhiTwo(iSpecies, jSpecies, rij_mag, phi_two); in Compute() 515 if (rik_sq <= cutoffSq_2D_[iSpecies][kSpecies]) in Compute() 538 CalcPhiD2phiThree(iSpecies, in Compute() 563 CalcPhiDphiThree(iSpecies, in Compute() 579 CalcPhiThree(iSpecies, in Compute()
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Morse_EIP__MD_429561112321_002/ |
H A D | Morse_EIP.c | 367 int iSpecies, jSpecies; in compute() local 492 iSpecies = particleSpeciesCodes[i]; in compute() 517 ijcutoff = sqrt(cutsq2D[iSpecies][jSpecies]); in compute() 522 calc_phi_d2phi(&As2D[iSpecies][jSpecies], in compute() 523 &Bs2D[iSpecies][jSpecies], in compute() 539 calc_phi_dphi(&(As2D[iSpecies][jSpecies]), in compute() 540 &(Bs2D[iSpecies][jSpecies]), in compute() 554 calc_phi(&(As2D[iSpecies][jSpecies]), in compute() 555 &(Bs2D[iSpecies][jSpecies]), in compute() 556 &(rHats2D[iSpecies][jSpecies]), in compute() [all …]
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/dports/science/dftbplus/dftbplus-19.1/prog/waveplot/ |
H A D | initwaveplot.F90 | 411 integer :: ind, ii, iLevel, iKPoint, iSpin, iAtom, iSpecies local 534 do iSpecies = 1 , geo%nSpecies 535 mcutoffs(iSpecies) = maxval(basis(iSpecies)%cutoffs) 540 iSpecies = geo%species(iAtom) 541 maxvals(:) = max(maxvals, geo%coords(:, iAtom) + mcutoffs(iSpecies)) 542 minvals(:) = min(minvals, geo%coords(:, iAtom) - mcutoffs(iSpecies))
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H A D | waveplot.F90 | 40 integer :: iAtom, iSpecies, iAng, mAng, ind variable 117 iSpecies = geo%species(iAtom) 118 do iAng = 1, size(basis(iSpecies)%angMoms) 119 mAng = 2 * basis(iSpecies)%angMoms(iAng) + 1 120 orbitalOcc(ind:ind+mAng-1,1) = basis(iSpecies)%occupations(iAng) &
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/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/ |
H A D | ANNImplementation.hpp | 389 int const iSpecies = particleSpeciesCodes[i]; in Compute() local 519 double rcutij = sqrt(cutoffSq_2D_[iSpecies][jSpecies]); in Compute() 555 double rcutij = sqrt(cutoffSq_2D_[iSpecies][jSpecies]); in Compute() 611 double const rcutik = sqrt(cutoffSq_2D_[iSpecies][kSpecies]); in Compute() 762 double rcutij = sqrt(cutoffSq_2D_[iSpecies][jSpecies]); in Compute() 826 double const rcutik = sqrt(cutoffSq_2D_[iSpecies][kSpecies]); in Compute()
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