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Dependencies
CMake
Intel Compilers oneAPI
TREXIO Library
QMCkl Library
Installation
Desktop
CCPGate
Snellius
LUMI
Fugaku
Input files
Using TREXIO as input
Molecular Coordinates
Pseudopotentials
Basis on the grid
Basis pointers
Molecular Orbitals
Determinants / CSFs
MO symmetries
MO Eigenvalues
Jastrow
Jastrow Derivatives
QMC Calculation Modes
Variational Monte Carlo (VMC)
Optimization
Diffusion Monte Carlo (DMC)
Tutorials
01. QP and CHAMP : Ground State Calculation
Basis Sets and Pseudopotentials
Geometry
Hartree-Fock calculation
DFT Calculation
QMC runs (a) Check setup
QMC runs (b) Introduce and optimize Jastrow
QMC runs (c) Diffusion Monte Carlo
02. QP and CHAMP : Excited State Calculation
CIPSI 2-state calculations
Export wave functions to CHAMP
QMC wave function optimizations
CHAMP on GitHub
TREXIO on GitHub
QMCkl on GitHub
Documentation author Ravindra Shinde
Documentation last updated at 2024-01-23 14:23
CHAMP on GitHub
QMC Calculation Modes
Variational Monte Carlo (VMC)
Variational Monte Carlo (VMC)
Table of contents
Optimization