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Searched refs:nSpecies (Results 1 – 25 of 159) sorted by relevance

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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test/thermo/
H A DthermoFromYaml.cpp25 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()
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H A DphaseConstructors.cpp109 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()
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/
H A Dspinorbit.F9063 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))
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H A Dslakocont.F9037 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))
H A Ddispuff.F9050 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)
H A Drepcont.F9049 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))
H A Dh5correction.F9068 integer :: nSpecies, iSp local
73 nSpecies = size(speciesNames)
74 allocate(this%sumVdw(nSpecies, nSpecies))
75 allocate(this%h5scaling(nSpecies, nSpecies))
/dports/science/jdftx/jdftx-1.6.0/jdftx/aux/
H A DSphericalChi.cpp38 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()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/include/cantera/thermo/
H A DMetalPhase.h64 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()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/equil/
H A Dvcs_MultiPhaseEquil.cpp448 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()
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H A DMultiPhaseEquil.cpp24 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()
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H A DMultiPhase.cpp71 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()
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/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/thermo/
H A DLatticeSolidPhase.cpp133 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()
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/dports/science/dftbplus/dftbplus-19.1/prog/setupgeom/
H A Dparser_setup.F90516 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
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_type/
H A Dtypegeometryhsd.F90104 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
H A Dtypegeometry.F9040 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))
/dports/science/dftbplus/dftbplus-19.1/api/mm/
H A Dmmapi.F90437 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
/dports/science/openkim-models/openkim-models-2021-01-28/portable-models/MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001/
H A DFour_Body_Mistriotis_Flytzanis_Farantos_Si.params21 # 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"
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test/kinetics/
H A Drates.cpp25 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()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/zeroD/
H A DReactor.cpp78 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()
H A DConstPressureReactor.cpp143 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()
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/test_problems/surfSolverTest/
H A DsurfaceSolver2.cpp43 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()
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/
H A Dangmomentum.F90137 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
/dports/science/dftbplus/dftbplus-19.1/prog/modes/
H A Dinitmodes.F90192 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
/dports/science/cantera/cantera-2.5.1-611-gc4d6ecc15/src/transport/
H A DTransportBase.cpp70 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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