Free projection is not fully implemented for model Hamiltonians which also directly prevent release-constraint calculations.
what I did
I attempted to run a release-constraint calculation using this input file:
{
"afqmc": {
"project": {
"id": "qmc",
"series": 0,
"mixed_precision": false
},
"walker_set": {
"name" : "my_walkers",
"walker_type": "COLLINEAR"
},
"execute": {
"walker_set": "my_walkers",
"wavefunction": {
"filename": "afqmc.h5"
},
"timestep": 0.01,
"steps": 1000,
"n_walkers_per_mpi_task": 400,
"estimator": {
"name": "energy",
"overwrite": true,
"print_components": true
},
"accumlate_interval": 10,
"population_control_interval": 5,
"walker_ortho_interval": 10,
"measure_interval": 20
},
"execute": {
"walker_set": "my_walkers",
"propagator" : {
"free_projection": true,
"importance_sampling": false,
"apply_constrain": false
},
"wavefunction": {
"filename": "afqmc.h5"
},
"timestep": 0.001,
"steps": 10000,
"n_walkers_per_mpi_task": 400,
"estimator": {
"name": "energy",
"overwrite": true,
"print_components": true
},
"accumlate_interval": 2,
"population_control_interval": 2,
"walker_ortho_interval": 2,
"measure_interval": 50
}
}
}
Expected Behavior:
Running afqmc with this output should project with constrained path AFQMC (CP-AFQMC), then switch to a free-projection calculation after the CP-AFQMC finishes using the same walker set.
What actually happens
An error message is raised that says that the FP discrete propagator is not complete yet
[error] **********************************************
[error] APPLICATION ABORT: Fatal Error.
[error] **********************************************
[error] Finish FP DiscretePropagator
[error] **********************************************
Free projection is not fully implemented for model Hamiltonians which also directly prevent release-constraint calculations.
what I did
I attempted to run a release-constraint calculation using this input file:
{ "afqmc": { "project": { "id": "qmc", "series": 0, "mixed_precision": false }, "walker_set": { "name" : "my_walkers", "walker_type": "COLLINEAR" }, "execute": { "walker_set": "my_walkers", "wavefunction": { "filename": "afqmc.h5" }, "timestep": 0.01, "steps": 1000, "n_walkers_per_mpi_task": 400, "estimator": { "name": "energy", "overwrite": true, "print_components": true }, "accumlate_interval": 10, "population_control_interval": 5, "walker_ortho_interval": 10, "measure_interval": 20 }, "execute": { "walker_set": "my_walkers", "propagator" : { "free_projection": true, "importance_sampling": false, "apply_constrain": false }, "wavefunction": { "filename": "afqmc.h5" }, "timestep": 0.001, "steps": 10000, "n_walkers_per_mpi_task": 400, "estimator": { "name": "energy", "overwrite": true, "print_components": true }, "accumlate_interval": 2, "population_control_interval": 2, "walker_ortho_interval": 2, "measure_interval": 50 } } }Expected Behavior:
Running afqmc with this output should project with constrained path AFQMC (CP-AFQMC), then switch to a free-projection calculation after the CP-AFQMC finishes using the same walker set.
What actually happens
An error message is raised that says that the FP discrete propagator is not complete yet