qmctorch.wavefunction.orbitals.backflow package
Subpackages
- qmctorch.wavefunction.orbitals.backflow.kernels package
- Submodules
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_autodiff_inverse module
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_base module
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_fully_connected module
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_inverse module
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_power_sum module
- qmctorch.wavefunction.orbitals.backflow.kernels.backflow_kernel_square module
- Module contents
- Submodules
Submodules
Module contents
- class qmctorch.wavefunction.orbitals.backflow.BackFlowTransformation(*args: Any, **kwargs: Any)[source]
Bases:
Module
- Transform the electorn coordinates into backflow coordinates.
see : Orbital-dependent backflow wave functions for real-space quantum Monte Carlo https://arxiv.org/abs/1910.07167
eq i} eta(r_{ij})(bold{r}_i - bold{r}_j)
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelBase(*args: Any, **kwargs: Any)[source]
Bases:
Module
Compute the back flow kernel, i.e. the function f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:
q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelAutoInverse(*args: Any, **kwargs: Any)[source]
Bases:
BackFlowKernelBase
Compute the back flow kernel, i.e. the function f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:
q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelFullyConnected(*args: Any, **kwargs: Any)[source]
Bases:
BackFlowKernelBase
Compute the back flow kernel, i.e. the function f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:
q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelInverse(*args: Any, **kwargs: Any)[source]
Bases:
BackFlowKernelBase
Compute the back flow kernel, i.e. the function f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:
q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)
with here :
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelPowerSum(*args: Any, **kwargs: Any)[source]
Bases:
BackFlowKernelBase
Compute the back flow kernel, i.e. the function f(rij) where rij is the distance between electron i and j This kernel is used in the backflow transformation .. math:
q_i = r_i + sum_{jneq i} f(r_{ij}) (r_i-r_j)
- class qmctorch.wavefunction.orbitals.backflow.BackFlowKernelSquare(*args: Any, **kwargs: Any)[source]
Bases:
BackFlowKernelBase
Define a generic kernel to test the auto diff features.