QMCPACK
Variables
LegacySingleData

Single Walker Data Members of Legacy OO design High and flexible throughput of walkers requires would ideally separate walker data which should be "SoA" and functions over it i.e. More...

Variables

DualMatrix< Value > psiMinv_
 
DualVGLVector psiM_vgl
 fused memory for psiM, dpsiM and d2psiM. [5][norb*norb] More...
 
DualMatrix< Value > psiM_temp
 psiM(j,i) $= \psi_j({\bf r}_i)$. More...
 
Matrix< Value > psiM_host
 
Matrix< Grad > dpsiM
 dpsiM(i,j) $= \nabla_i \psi_j({\bf r}_i)$. partial memory view of psiM_vgl More...
 
Matrix< Value > d2psiM
 d2psiM(i,j) $= \nabla_i^2 \psi_j({\bf r}_i)$. partial memory view of psiM_vgl More...
 
Matrix< Grad > grad_source_psiM
 Used for force computations. More...
 
Matrix< Grad > grad_lapl_source_psiM
 
Matrix< Hess > grad_grad_source_psiM
 
Matrix< Grad > phi_alpha_Minv
 
Matrix< Grad > grad_phi_Minv
 
Matrix< Value > lapl_phi_Minv
 
Matrix< Hess > grad_phi_alpha_Minv
 
DualVector< Value > psiV
 value of single-particle orbital for particle-by-particle update More...
 
Vector< Value > psiV_host_view
 
DualVector< Grad > dpsiV
 
Vector< Grad > dpsiV_host_view
 
DualVector< Value > d2psiV
 
Vector< Value > d2psiV_host_view
 
DualVector< Value > dspin_psiV
 
Vector< Value > dspin_psiV_host_view
 
PsiValue curRatio
 psi(r')/psi(r) during a PbyP move More...
 

Detailed Description

Single Walker Data Members of Legacy OO design High and flexible throughput of walkers requires would ideally separate walker data which should be "SoA" and functions over it i.e.

leave behind the OO pattern of a single set of data and functions on it.

Variable Documentation

◆ curRatio

PsiValue curRatio
private

psi(r')/psi(r) during a PbyP move

Definition at line 333 of file DiracDeterminantBatched.h.

◆ d2psiM

Matrix<Value> d2psiM
private

d2psiM(i,j) $= \nabla_i^2 \psi_j({\bf r}_i)$. partial memory view of psiM_vgl

Definition at line 312 of file DiracDeterminantBatched.h.

◆ d2psiV

DualVector<Value> d2psiV
private

Definition at line 327 of file DiracDeterminantBatched.h.

◆ d2psiV_host_view

Vector<Value> d2psiV_host_view
private

Definition at line 328 of file DiracDeterminantBatched.h.

◆ dpsiM

Matrix<Grad> dpsiM
private

dpsiM(i,j) $= \nabla_i \psi_j({\bf r}_i)$. partial memory view of psiM_vgl

Definition at line 310 of file DiracDeterminantBatched.h.

◆ dpsiV

DualVector<Grad> dpsiV
private

Definition at line 325 of file DiracDeterminantBatched.h.

◆ dpsiV_host_view

Vector<Grad> dpsiV_host_view
private

Definition at line 326 of file DiracDeterminantBatched.h.

◆ dspin_psiV

DualVector<Value> dspin_psiV
private

Definition at line 329 of file DiracDeterminantBatched.h.

◆ dspin_psiV_host_view

Vector<Value> dspin_psiV_host_view
private

Definition at line 330 of file DiracDeterminantBatched.h.

◆ grad_grad_source_psiM

Matrix<Hess> grad_grad_source_psiM
private

Definition at line 316 of file DiracDeterminantBatched.h.

◆ grad_lapl_source_psiM

Matrix<Grad> grad_lapl_source_psiM
private

Definition at line 315 of file DiracDeterminantBatched.h.

◆ grad_phi_alpha_Minv

Matrix<Hess> grad_phi_alpha_Minv
private

Definition at line 320 of file DiracDeterminantBatched.h.

◆ grad_phi_Minv

Matrix<Grad> grad_phi_Minv
private

Definition at line 318 of file DiracDeterminantBatched.h.

◆ grad_source_psiM

Matrix<Grad> grad_source_psiM
private

Used for force computations.

Definition at line 315 of file DiracDeterminantBatched.h.

◆ lapl_phi_Minv

Matrix<Value> lapl_phi_Minv
private

Definition at line 319 of file DiracDeterminantBatched.h.

◆ phi_alpha_Minv

Matrix<Grad> phi_alpha_Minv
private

Definition at line 318 of file DiracDeterminantBatched.h.

◆ psiM_host

Matrix<Value> psiM_host
private

Definition at line 308 of file DiracDeterminantBatched.h.

◆ psiM_temp

DualMatrix<Value> psiM_temp
private

psiM(j,i) $= \psi_j({\bf r}_i)$.

partial memory view of psiM_vgl Only this one is Dual since only psiM is a Dual argument in the det_engine single walker API.

Definition at line 307 of file DiracDeterminantBatched.h.

◆ psiM_vgl

DualVGLVector psiM_vgl
private

fused memory for psiM, dpsiM and d2psiM. [5][norb*norb]

Definition at line 302 of file DiracDeterminantBatched.h.

◆ psiMinv_

DualMatrix<Value> psiMinv_
private

Definition at line 300 of file DiracDeterminantBatched.h.

Referenced by DiracDeterminantBatched< PL, VT, FPVT >::get_psiMinv().

◆ psiV

DualVector<Value> psiV
private

value of single-particle orbital for particle-by-particle update

Definition at line 323 of file DiracDeterminantBatched.h.

◆ psiV_host_view

Vector<Value> psiV_host_view
private

Definition at line 324 of file DiracDeterminantBatched.h.