How to print Hamiltonian

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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How to print Hamiltonian #4361

Open qingmo-nscc-gz opened 1 year ago

qingmo-nscc-gz commented 1 year ago

Hi, I want to print Hamiltonian, but I don't know where to add a "print" during the calculation.

prckent commented 1 year ago

Please can you expand your question? Which method and quantities are you interested in? In general the Hamiltonian can not be simply printed out in these methods. However, components of the local energy could be available.

qingmo-nscc-gz commented 1 year ago

Take "example/molecules/H2O/simple-H2O.xml" as an example, it contains one DMC and one VMC. If I wanna get all Hamiltonian during the DMC process, how to modify this xml or the source file to get all Hamiltonian?