psi4.core.EFP¶
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class
psi4.core.
EFP
¶ Bases:
object
Class interfacing with libefp
Methods Summary
compute
((self: psi4.core.EFP) -> None)Computes libefp energies and, if active, torque nfragments
((self: psi4.core.EFP) -> int)Returns the number of EFP fragments in the molecule print_out
((self: psi4.core.EFP) -> None)Prints options settings and EFP and QM geometries set_qm_atoms
((self: psi4.core.EFP) -> None)Provides libefp with QM fragment information Methods Documentation
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compute
(self: psi4.core.EFP) → None¶ Computes libefp energies and, if active, torque
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nfragments
(self: psi4.core.EFP) → int¶ Returns the number of EFP fragments in the molecule
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print_out
(self: psi4.core.EFP) → None¶ Prints options settings and EFP and QM geometries
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set_qm_atoms
(self: psi4.core.EFP) → None¶ Provides libefp with QM fragment information
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compute
(self: psi4.core.EFP) → None Computes libefp energies and, if active, torque
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nfragments
(self: psi4.core.EFP) → int Returns the number of EFP fragments in the molecule
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print_out
(self: psi4.core.EFP) → None Prints options settings and EFP and QM geometries
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set_qm_atoms
(self: psi4.core.EFP) → None Provides libefp with QM fragment information
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