/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/ |
H A D | sparse_matrix_energy.hpp | 49 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
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H A D | SparseTensor.hpp | 236 shm::calculate_energy(std::forward<Mat>(E), Gsp, buff, Vakbl_view[k]); in energy()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/tddft/ |
H A D | __init__.py | 79 calculate_energy: bool = True, 152 self.calculate_energy = calculate_energy 155 self.calculate_energy = False 516 if not self.calculate_energy:
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ |
H A D | reaction_calculator.py | 74 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
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/exx/ |
H A D | test_forces_ut.py | 15 from gpaw.hybrids.energy import calculate_energy 138 e1, e2 = calculate_energy(kpts, paw_s[0], wfs, sym, coulomb, wfs.spos_ac)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/hybrids/ |
H A D | energy.py | 79 e1, e2 = calculate_energy(kpts, paw_s[spin], 92 def calculate_energy(kpts, paw, wfs, sym, coulomb, spos_ac): function
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/dports/math/igraph/igraph-0.9.5/src/community/spinglass/ |
H A D | pottsmodel_2.h | 106 double calculate_energy(double gamma);
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H A D | pottsmodel_2.cpp | 275 double PottsModel::calculate_energy(double gamma) { in calculate_energy() function in PottsModel
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/dports/math/R-cran-igraph/igraph/src/ |
H A D | pottsmodel_2.h | 94 double calculate_energy(double gamma);
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H A D | pottsmodel_2.cpp | 274 double PottsModel::calculate_energy(double gamma) { in calculate_energy() function in PottsModel
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/dports/science/ergo/ergo-3.8/source/scf/ |
H A D | SCF_restricted.h | 76 void calculate_energy();
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H A D | SCF_general.h | 136 virtual void calculate_energy() = 0;
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H A D | SCF_unrestricted.h | 75 void calculate_energy();
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H A D | SCF_general.cc | 635 calculate_energy(); in do_SCF_iterations()
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H A D | SCF_unrestricted.cc | 539 void SCF_unrestricted::calculate_energy() in calculate_energy() function in SCF_unrestricted
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/xc/ |
H A D | rpa.py | 343 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
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H A D | fxc.py | 202 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
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/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/tests/ |
H A D | test_reaction_calculator.py | 209 self.assertAlmostEqual(rxn.calculate_energy(energies), -0.2, 5) 255 self.assertAlmostEqual(rxn.calculate_energy(energies), -0.48333333, 5)
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/dports/science/py-ase/ase-3.22.0/ase/calculators/ |
H A D | turbomole.py | 588 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'
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H A D | eam.py | 674 self.calculate_energy(self.atoms) 683 self.calculate_energy(self.atoms) 692 def calculate_energy(self, atoms): member in EAM
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/dports/games/el/Eternal-Lands-1.9.5.9-1/eye_candy/ |
H A D | effect_targetmagic.cpp | 82 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()
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H A D | eye_candy.h | 1064 virtual energy_t calculate_energy(const Particle& p) const in calculate_energy() function 1307 virtual energy_t calculate_energy(const Particle& p) const;
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H A D | eye_candy.cpp | 1106 energy = mover->calculate_energy(*this); in Particle() 1469 energy_t GravityMover::calculate_energy(const Particle& p) const in calculate_energy() function in ec::GravityMover
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
H A D | dfmp2_native.py | 123 def calculate_energy(self): member in DFRMP2 234 return self.calculate_energy()
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H A D | dfump2_native.py | 129 def calculate_energy(self): member in DFUMP2
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