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Searched refs:calculate_energy (Results 1 – 25 of 26) sorted by relevance

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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/
H A Dsparse_matrix_energy.hpp49 inline void calculate_energy(EMat&& locV, const MatA& Gc, MatB&& Gcloc, const SpMat& Vakbl) in calculate_energy() function
97 inline void calculate_energy(EMat&& locV, const MatA& Gc, MatB&& Gcloc, const SpMat& Vakbl) in calculate_energy() function
H A DSparseTensor.hpp236 shm::calculate_energy(std::forward<Mat>(E), Gsp, buff, Vakbl_view[k]); in energy()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/tddft/
H A D__init__.py79 calculate_energy: bool = True,
152 self.calculate_energy = calculate_energy
155 self.calculate_energy = False
516 if not self.calculate_energy:
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dreaction_calculator.py74 def calculate_energy(self, energies): member in BalancedReaction
239 entry = ComputedEntry(0.5 * comp, self.calculate_energy(energies))
474 return self.calculate_energy(calc_energies)
490 return self.calculate_energy(calc_energies).std_dev
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/
H A Dtest_forces_ut.py15 from gpaw.hybrids.energy import calculate_energy
138 e1, e2 = calculate_energy(kpts, paw_s[0], wfs, sym, coulomb, wfs.spos_ac)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/
H A Denergy.py79 e1, e2 = calculate_energy(kpts, paw_s[spin],
92 def calculate_energy(kpts, paw, wfs, sym, coulomb, spos_ac): function
/dports/math/igraph/igraph-0.9.5/src/community/spinglass/
H A Dpottsmodel_2.h106 double calculate_energy(double gamma);
H A Dpottsmodel_2.cpp275 double PottsModel::calculate_energy(double gamma) { in calculate_energy() function in PottsModel
/dports/math/R-cran-igraph/igraph/src/
H A Dpottsmodel_2.h94 double calculate_energy(double gamma);
H A Dpottsmodel_2.cpp274 double PottsModel::calculate_energy(double gamma) { in calculate_energy() function in PottsModel
/dports/science/ergo/ergo-3.8/source/scf/
H A DSCF_restricted.h76 void calculate_energy();
H A DSCF_general.h136 virtual void calculate_energy() = 0;
H A DSCF_unrestricted.h75 void calculate_energy();
H A DSCF_general.cc635 calculate_energy(); in do_SCF_iterations()
H A DSCF_unrestricted.cc539 void SCF_unrestricted::calculate_energy() in calculate_energy() function in SCF_unrestricted
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/
H A Drpa.py343 e = self.calculate_energy(pd, chi0_wGG, cut_G)
373 ev = self.calculate_energy(pd, chi0_wGG, cut_G,
382 def calculate_energy(self, pd, chi0_wGG, cut_G, q_v=None): member in RPACorrelation
H A Dfxc.py202 e = self.calculate_energy(pd, chi0_swGG, cut_G)
215 ev = self.calculate_energy(pd, chi0_swGG, cut_G)
228 def calculate_energy(self, pd, chi0_swGG, cut_G): member in FXCCorrelation
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/
H A Dtest_reaction_calculator.py209 self.assertAlmostEqual(rxn.calculate_energy(energies), -0.2, 5)
255 self.assertAlmostEqual(rxn.calculate_energy(energies), -0.48333333, 5)
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dturbomole.py588 def __init__(self, label=None, calculate_energy='dscf', argument
596 self.calculate_energy = calculate_energy
758 self.calculate_energy = 'ridft'
1953 execute(self.calculate_energy)
2043 filename = 'ASE.TM.' + self.calculate_energy + '.out'
H A Deam.py674 self.calculate_energy(self.atoms)
683 self.calculate_energy(self.atoms)
692 def calculate_energy(self, atoms): member in EAM
/dports/games/el/Eternal-Lands-1.9.5.9-1/eye_candy/
H A Deffect_targetmagic.cpp82 energy = ((GravityMover*)mover)->calculate_energy(*this); in idle()
101 energy = ((GravityMover*)mover)->calculate_energy(*this); in idle()
124 energy = mover->calculate_energy(*this); in idle()
H A Deye_candy.h1064 virtual energy_t calculate_energy(const Particle& p) const in calculate_energy() function
1307 virtual energy_t calculate_energy(const Particle& p) const;
H A Deye_candy.cpp1106 energy = mover->calculate_energy(*this); in Particle()
1469 energy_t GravityMover::calculate_energy(const Particle& p) const in calculate_energy() function in ec::GravityMover
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/
H A Ddfmp2_native.py123 def calculate_energy(self): member in DFRMP2
234 return self.calculate_energy()
H A Ddfump2_native.py129 def calculate_energy(self): member in DFUMP2

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