Home
last modified time | relevance | path

Searched refs:iSpecies (Results 1 – 25 of 37) sorted by relevance

12

/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/
H A Ddftbplusu.F90115 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 …]
H A Dspin.F9068 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)
H A Dspinorbit.F90308 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)
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/
H A DZBL.cpp145 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 …]
H A DSNAPImplementation.cpp403 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 …]
H A DZBL.hpp127 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);
/dports/games/xfrisk/XFrisk/
H A DaddPlayer.c62 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 …]
H A Dclients.c74 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()
H A Dserver.c1349 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()
H A Driskgame.c101 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()
H A DaiColson.c71 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 …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/MFF__MD_514777050453_001/
H A DREADME136 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 …]
H A DMFF.c1358 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 …]
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/
H A Dangmomentum.F9091 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 …]
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/
H A DeeI_JastrowBuilder.cpp39 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()
/dports/science/kim-api/kim-api-2.2.1/examples/model-drivers/LennardJones612__MD_414112407348_003/
H A DLennardJones612Implementation.hpp280 * (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()
H A DLennardJones612Implementation.cpp871 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()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/LJ__MD_414112407348_003/
H A DLennardJones612Implementation.hpp275 * (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()
H A DLennardJones612Implementation.cpp844 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()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW_MX2__MD_242389978788_001/
H A DStillingerWeberImplementation.hpp352 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 …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SW__MD_335816936951_004/
H A DStillingerWeberImplementation.hpp357 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()
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/Morse_EIP__MD_429561112321_002/
H A DMorse_EIP.c367 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 …]
/dports/science/dftbplus/dftbplus-19.1/prog/waveplot/
H A Dinitwaveplot.F90411 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))
H A Dwaveplot.F9040 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) &
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/hNN__MD_435082866799_001/
H A DANNImplementation.hpp389 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()

12