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import os | ||
import math | ||
import numpy as np | ||
from mendeleev import element | ||
from types import SimpleNamespace | ||
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import torch | ||
from torch import nn | ||
from functools import reduce | ||
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from .electron_electron_distance import ElectronElectronDistance | ||
from .electron_nuclei_distance import ElectronNucleiDistance | ||
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from .jastrow_factor_electron_electron import ( | ||
JastrowFactorElectronElectron as JastrowFactor, | ||
) | ||
from .kernels.pade_jastrow_kernel import PadeJastrowKernel | ||
from .kernels.fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
from .kernels.pade_jastrow_polynomial_kernel import PadeJastrowPolynomialKernel | ||
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from .fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
from .jastrow_kernel_electron_electron_base import JastrowKernelElectronElectronBase | ||
from .pade_jastrow_kernel import PadeJastrowKernel | ||
from .pade_jastrow_polynomial_kernel import PadeJastrowPolynomialKernel | ||
1 change: 0 additions & 1 deletion
1
qmctorch/wavefunction/jastrows/elec_elec/kernels/fully_connected_jastrow_kernel.py
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from .jastrow_factor_electron_electron_nuclei import ( | ||
JastrowFactorElectronElectronNuclei as JastrowFactor, | ||
) | ||
from .kernels.boys_handy_jastrow_kernel import BoysHandyJastrowKernel | ||
from .kernels.fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
5 changes: 0 additions & 5 deletions
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qmctorch/wavefunction/jastrows/elec_elec_nuclei/kernels/__init__.py
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from .fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
from .jastrow_kernel_electron_electron_nuclei_base import ( | ||
JastrowKernelElectronElectronNucleiBase, | ||
) | ||
from .boys_handy_jastrow_kernel import BoysHandyJastrowKernel | ||
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from .jastrow_factor_electron_nuclei import JastrowFactorElectronNuclei as JastrowFactor | ||
from .kernels.pade_jastrow_kernel import PadeJastrowKernel | ||
from .kernels.fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
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3
qmctorch/wavefunction/jastrows/elec_nuclei/kernels/__init__.py
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from .fully_connected_jastrow_kernel import FullyConnectedJastrowKernel | ||
from .jastrow_kernel_electron_nuclei_base import JastrowKernelElectronNucleiBase | ||
from .pade_jastrow_kernel import PadeJastrowKernel | ||
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from .jastrow_graph import JastrowFactorGraph as JastrowFactor | ||
from .mgcn.mgcn_predictor import MGCNPredictor | ||
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qmctorch/wavefunction/jastrows/jastrow_factor_combined_terms.py
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import torch | ||
from torch import nn | ||
from functools import reduce | ||
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from .backflow_transformation import BackFlowTransformation | ||
from .kernels.backflow_kernel_base import BackFlowKernelBase | ||
from .kernels.backflow_kernel_autodiff_inverse import BackFlowKernelAutoInverse | ||
from .kernels.backflow_kernel_fully_connected import BackFlowKernelFullyConnected | ||
from .kernels.backflow_kernel_inverse import BackFlowKernelInverse | ||
from .kernels.backflow_kernel_power_sum import BackFlowKernelPowerSum | ||
from .kernels.backflow_kernel_square import BackFlowKernelSquare | ||
1 change: 0 additions & 1 deletion
1
qmctorch/wavefunction/orbitals/backflow/backflow_transformation.py
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from .backflow_kernel_base import BackFlowKernelBase | ||
from .backflow_kernel_autodiff_inverse import BackFlowKernelAutoInverse | ||
from .backflow_kernel_fully_connected import BackFlowKernelFullyConnected | ||
from .backflow_kernel_inverse import BackFlowKernelInverse | ||
from .backflow_kernel_power_sum import BackFlowKernelPowerSum | ||
from .backflow_kernel_square import BackFlowKernelSquare | ||
2 changes: 1 addition & 1 deletion
2
qmctorch/wavefunction/orbitals/backflow/kernels/backflow_kernel_base.py
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1 change: 0 additions & 1 deletion
1
qmctorch/wavefunction/orbitals/backflow/kernels/backflow_kernel_fully_connected.py
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1 change: 0 additions & 1 deletion
1
qmctorch/wavefunction/orbitals/backflow/kernels/backflow_kernel_power_sum.py
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import torch | ||
from torch import nn | ||
from .backflow_kernel_base import BackFlowKernelBase | ||
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qmctorch/wavefunction/orbitals/backflow/orbital_dependent_backflow_transformation.py
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