/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test/thermo/ |
H A D | thermoFromYaml.cpp | 25 EXPECT_EQ(thermo.nSpecies(), (size_t) 3); in TEST() 99 vector_fp cov(surf->nSpecies()); in TEST() 156 vector_fp mu_ss(thermo->nSpecies()); in TEST() 197 vector_fp mu(thermo->nSpecies()); in TEST() 219 vector_fp mu(thermo->nSpecies()); in TEST() 275 size_t N = thermo->nSpecies(); in TEST() 310 size_t N = thermo->nSpecies(); in TEST() 390 size_t N = thermo->nSpecies(); in TEST() 418 vector_fp mu(thermo->nSpecies()); in TEST() 419 vector_fp vol(thermo->nSpecies()); in TEST() [all …]
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H A D | phaseConstructors.cpp | 109 ASSERT_EQ((int) p.nSpecies(), 2); in TEST() 111 vector_fp mu(p.nSpecies()); in TEST() 133 ASSERT_EQ(p1->nSpecies(), p2->nSpecies()); in compare() 219 ASSERT_EQ((size_t) 2, p.nSpecies()); in TEST_F() 224 ASSERT_EQ((size_t) 4, p.nSpecies()); in TEST_F() 410 vector_fp actcoeff(p.nSpecies()); in TEST() 411 vector_fp mu_ss(p.nSpecies()); in TEST() 479 vector_fp mu(p.nSpecies()); in TEST() 480 vector_fp vol(p.nSpecies()); in TEST() 576 size_t N = p.nSpecies(); in TEST() [all …]
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
H A D | spinorbit.F90 | 63 nSpecies = maxval(species(1:nAtom)) 67 @:ASSERT(size(xi, dim=2) == nSpecies) 73 do iSp = 1, nSpecies 158 nSpecies = maxval(species(1:nAtom)) 163 do iSp = 1, nSpecies 212 integer :: nAtom, nSpecies local 219 nSpecies = maxval(species(1:nAtom)) 224 do iSp = 1, nSpecies 268 integer :: nAtom, nSpecies local 277 nSpecies = maxval(species(1:nAtom)) [all …]
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H A D | slakocont.F90 | 37 integer :: nSpecies component 78 subroutine SlakoCont_init(self, nSpecies) argument 84 integer, intent(in) :: nSpecies local 88 self%nSpecies = nSpecies 89 allocate(self%slakos(nSpecies, nSpecies))
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H A D | dispuff.F90 | 50 integer :: nAtom, nSpecies component 142 this%nSpecies = size(inp%energies) 144 allocate(this%c6(this%nSpecies, this%nSpecies)) 145 allocate(this%c12(this%nSpecies, this%nSpecies)) 146 allocate(this%cPoly(3, this%nSpecies, this%nSpecies)) 147 allocate(this%r0(this%nSpecies, this%nSpecies)) 149 allocate(dij(this%nSpecies, this%nSpecies)) 150 allocate(rij(this%nSpecies, this%nSpecies)) 151 forall (iSp1=1:this%nSpecies, iSp2=1:this%nSpecies)
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H A D | repcont.F90 | 49 integer :: nSpecies component 96 subroutine RepCont_init(self, nSpecies) argument 102 integer, intent(in) :: nSpecies local 106 self%nSpecies = nSpecies 107 allocate(self%repulsives(nSpecies, nSpecies))
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H A D | h5correction.F90 | 68 integer :: nSpecies, iSp local 73 nSpecies = size(speciesNames) 74 allocate(this%sumVdw(nSpecies, nSpecies)) 75 allocate(this%h5scaling(nSpecies, nSpecies))
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/dports/science/jdftx/jdftx-1.6.0/jdftx/aux/ |
H A D | SphericalChi.cpp | 38 int nAtoms, nSpecies; member 47 nSpecies = e.iInfo.species.size(); in SphericalFit() 48 for(int i=0; i<nSpecies; i++) in SphericalFit() 53 alpha.resize(nSpecies); in SphericalFit() 72 for(int i=0; i<nSpecies; i++) in compute() 104 matrix A(nSpecies,nSpecies), b(nSpecies,1), N(nSpecies,1); in compute() 105 for(int i=0; i<nSpecies; i++) in compute() 108 for(int j=0; j<nSpecies; j++) in compute() 118 for(int i=0; i<nSpecies; i++) in compute() 127 grad->resize(nSpecies); in compute() [all …]
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/include/cantera/thermo/ |
H A D | MetalPhase.h | 64 for (size_t n = 0; n < nSpecies(); n++) { in getChemPotentials() 70 for (size_t n = 0; n < nSpecies(); n++) { in getEnthalpy_RT() 76 for (size_t n = 0; n < nSpecies(); n++) { in getEntropy_R() 82 for (size_t n = 0; n < nSpecies(); n++) { in getStandardChemPotentials() 88 for (size_t n = 0; n < nSpecies(); n++) { in getActivityConcentrations() 93 for (size_t n = 0; n < nSpecies(); n++) { in getPartialMolarEnthalpies()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/equil/ |
H A D | vcs_MultiPhaseEquil.cpp | 448 vector_fp mu(m_mix->nSpecies()); in equilibrate_TP() 512 size_t nSpecies = tref.nSpecies(); in reportCSV() local 513 VolPM.resize(nSpecies, 0.0); in reportCSV() 519 for (size_t k = 0; k < nSpecies; k++) { in reportCSV() 539 size_t nSpecies = tref.nSpecies(); in reportCSV() local 540 activity.resize(nSpecies, 0.0); in reportCSV() 541 ac.resize(nSpecies, 0.0); in reportCSV() 542 mu0.resize(nSpecies, 0.0); in reportCSV() 543 mu.resize(nSpecies, 0.0); in reportCSV() 544 VolPM.resize(nSpecies, 0.0); in reportCSV() [all …]
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H A D | MultiPhaseEquil.cpp | 24 m_nsp_mix = mix->nSpecies(); in MultiPhaseEquil() 568 if (p.nSpecies() > 1) { in computeReactionSteps() 686 size_t nSpecies = tref.nSpecies(); in reportCSV() local 687 VolPM.resize(nSpecies, 0.0); in reportCSV() 712 size_t nSpecies = tref.nSpecies(); in reportCSV() local 713 activity.resize(nSpecies, 0.0); in reportCSV() 714 ac.resize(nSpecies, 0.0); in reportCSV() 715 mu0.resize(nSpecies, 0.0); in reportCSV() 716 mu.resize(nSpecies, 0.0); in reportCSV() 717 VolPM.resize(nSpecies, 0.0); in reportCSV() [all …]
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H A D | MultiPhase.cpp | 71 m_nsp += p->nSpecies(); in addPhase() 112 if (p->nSpecies() > 1) { in addPhase() 136 size_t nsp = p->nSpecies(); in init() 235 size_t nsp = m_phase[p]->nSpecies(); in phaseCharge() 249 loc += m_phase[i]->nSpecies(); in getChemPotentials() 269 loc += m_phase[i]->nSpecies(); in getValidChemPotentials() 357 size_t kk = nSpecies(); in setMolesByName() 380 size_t nsp = p->nSpecies(); in getMoles() 396 size_t nsp = p->nSpecies(); in setMoles() 822 loc += p->nSpecies(); in uploadMoleFractionsFromPhases() [all …]
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/thermo/ |
H A D | LatticeSolidPhase.cpp | 133 strt += m_lattice[n]->nSpecies(); in getActivityConcentrations() 177 size_t nsp = m_lattice[n]->nSpecies(); in setMoleFractions() 194 size_t nsp = m_lattice[n]->nSpecies(); in getMoleFractions() 221 size_t nlsp = m_lattice[n]->nSpecies(); in getChemPotentials() 232 size_t nlsp = m_lattice[n]->nSpecies(); in getPartialMolarEnthalpies() 243 size_t nlsp = m_lattice[n]->nSpecies(); in getPartialMolarEntropies() 254 size_t nlsp = m_lattice[n]->nSpecies(); in getPartialMolarCp() 265 size_t nlsp = m_lattice[n]->nSpecies(); in getPartialMolarVolumes() 277 strt += m_lattice[n]->nSpecies(); in getStandardChemPotentials() 415 strt += m_lattice[n]->nSpecies(); in _updateThermo() [all …]
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/dports/science/dftbplus/dftbplus-19.1/prog/setupgeom/ |
H A D | parser_setup.F90 | 516 allocate(skFiles(nSpecies, nSpecies)) 517 do iSp1 = 1, nSpecies 518 do iSp2 = 1, nSpecies 533 do iSp1 = 1, nSpecies 539 do iSp2 = 1, nSpecies 557 do iSp1 = 1, nSpecies 558 do iSp2 = 1, nSpecies 582 do iSp1 = 1, nSpecies 583 do iSp2 = iSp1, nSpecies 593 do iSp1 = 1, nSpecies [all …]
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_type/ |
H A D | typegeometryhsd.F90 | 104 geo%nSpecies = len(stringBuffer) 105 if (geo%nSpecies == 0) then 108 allocate(geo%speciesNames(geo%nSpecies)) 127 if (any(geo%species < 1 .or. geo%species > geo%nSpecies)) then 129 &// i2c(geo%nSpecies) // ".") 247 geo%nSpecies = len(speciesNames) 248 if (geo%nSpecies == 0) then 251 allocate(geo%speciesNames(geo%nSpecies)) 268 if (geo%nSpecies /= maxval(geo%species) .or. minval(geo%species) /= 1) then
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H A D | typegeometry.F90 | 40 integer :: nSpecies component 86 allocate(inUse(sf%nSpecies)) 87 do iSp = 1, sf%nSpecies 94 sf%nSpecies = count(inUse) 96 allocate(sf%speciesNames(sf%nSpecies))
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/dports/science/dftbplus/dftbplus-19.1/api/mm/ |
H A D | mmapi.F90 | 437 integer :: nAtom, nSpecies local 443 nSpecies = 0 446 if (.not. any(uniqueTypeNumbers(1:nSpecies) == curType)) then 447 nSpecies = nSpecies + 1 448 uniqueTypeNumbers(nSpecies) = curType 453 do iSp = 1, nSpecies 459 allocate(speciesNames(nSpecies)) 460 do iSp = 1, nSpecies
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/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001/ |
H A D | Four_Body_Mistriotis_Flytzanis_Farantos_Si.params | 21 # Line 2: nSpecies, where nSpecies is the number of species and can be either 1 or 2 22 # Line 3: chemical symbols of the species (separated by a space if nSpecies=2) 37 # If nSpecies = 1, then ignore additional lines. Otherwise 52 # If nSpecies = 2, then continue listing the parameters for all 56 # the event that nSpecies = 2 must be as follows, where "A"
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test/kinetics/ |
H A D | rates.cpp | 25 ASSERT_EQ(thermo2.nSpecies(), thermo1.nSpecies()); in TEST() 29 for (size_t k = 0; k < thermo1.nSpecies(); k++) { in TEST() 94 vector_fp conc(therm.nSpecies(), 0.0); in TEST_F() 108 vector_fp cdot(therm.nSpecies(), 0.0); in TEST_F() 109 vector_fp ddot(therm.nSpecies(), 0.0); in TEST_F() 131 vector_fp mu0(therm.nSpecies(), 0.0); in TEST_F() 155 nSpec = soln->thermo()->nSpecies(); in setup()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/zeroD/ |
H A D | Reactor.cpp | 78 loc += S->thermo()->nSpecies(); in getSurfaceInitialConditions() 101 m_nv += S->thermo()->nSpecies(); in initialize() 176 loc += S->thermo()->nSpecies(); in updateSurfaceState() 288 size_t nk = surf->nSpecies(); in evalSurfaces() 327 if (k >= m_thermo->nSpecies()) { in addSensitivitySpeciesEnthalpy() 356 offset += th->nSpecies(); in speciesIndex() 387 if (k < m_thermo->nSpecies()) { in componentName() 390 k -= m_thermo->nSpecies(); in componentName() 394 if (k < th->nSpecies()) { in componentName() 397 k -= th->nSpecies(); in componentName()
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H A D | ConstPressureReactor.cpp | 143 if (k < m_thermo->nSpecies()) { in componentName() 146 k -= m_thermo->nSpecies(); in componentName() 150 if (k < th->nSpecies()) { in componentName() 153 k -= th->nSpecies(); in componentName()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test_problems/surfSolverTest/ |
H A D | surfaceSolver2.cpp | 43 size_t nspGas = gasTP->nSpecies(); in printGas() 79 size_t nspBulk = bulkPhaseTP->nSpecies(); in printBulk() 116 size_t nspSurf = surfPhaseTP->nSpecies(); in printSurf() 140 size_t nspGas = gasTP->nSpecies(); in main() 144 size_t nspBulk = bulkPhaseTP->nSpecies(); in main() 149 size_t nsp_d100 = surfPhaseTP->nSpecies(); in main() 164 size_t nsp2 = surfPhaseTP2->nSpecies(); in main()
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/ |
H A D | angmomentum.F90 | 137 integer :: nAtom, nSpecies, nOrb, nOrbSp local 143 nSpecies = maxval(species(1:nAtom)) 150 allocate(speciesL(orb%mOrb, orb%mOrb, 3, nSpecies)) 152 do iSp = 1, nSpecies 210 integer :: nAtom, nSpecies, nOrbSp local 219 nSpecies = maxval(species(1:nAtom)) 221 allocate(speciesL(orb%mOrb, orb%mOrb, 3, nSpecies)) 223 do iSp = 1, nSpecies
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/dports/science/dftbplus/dftbplus-19.1/prog/modes/ |
H A D | initmodes.F90 | 192 allocate(skFiles(geo%nSpecies)) 193 do iSp1 = 1, geo%nSpecies 208 do iSp1 = 1, geo%nSpecies 225 do iSp1 = 1, geo%nSpecies 248 allocate(speciesMass(geo%nSpecies)) 249 do iSp1 = 1, geo%nSpecies
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/transport/ |
H A D | TransportBase.cpp | 70 m_nsp = m_thermo->nSpecies(); in setThermo() 72 size_t newNum = thermo.nSpecies(); in setThermo() 73 size_t oldNum = m_thermo->nSpecies(); in setThermo()
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