class LRDMCopt_workflow
This class manages the workflow of LRDMC optimization.
Module usage
from turboworkflows.workflow_lrdmcopt import LRDMCopt_workflow
Constructor arguments
job parameters
argument |
type |
default value |
description |
|---|---|---|---|
server_machine_name |
str |
localhost |
name of the server machine for job submission. |
queue_label |
str |
(None) |
queue label for job submission. |
mpi |
bool |
False |
use MPI parallelization. |
version |
str |
stable |
version of packages to use. |
sleep_time |
int |
1800 |
interval of job status check in seconds. |
LRDMCopt parameters
argument |
type |
default value |
description |
|---|---|---|---|
lrdmcopt_max_continuation |
int |
2 |
maximum number of continuation runs. |
lrdmcopt_target_error_bar |
float |
1.0e-3 |
target error bar in Ha. |
lrdmcopt_trial_optsteps |
int |
50 |
number of trial optimization steps. |
lrdmcopt_trial_steps |
int |
50 |
number of trial LRDMC steps per optimization step. |
lrdmcopt_minimum_blocks |
int |
3 |
minimum number of blocks required. |
lrdmcopt_production_optsteps |
int |
2000 |
number of production optimization steps. |
lrdmcopt_optwarmupsteps_ratio |
float |
0.8 |
ratio of warmup steps to discard. |
lrdmcopt_bin_block |
int |
1 |
binning length |
lrdmcopt_warmupblocks |
int |
0 |
number of warmup blocks to discard. |
lrdmcopt_optimizer |
str |
sr |
optimizer type. options: sr for stochastic reconfiguration, lr for linear method. |
lrdmcopt_learning_rate |
float |
0.002 |
optimization step size, default values is 0.05 for sr, 0.35 for lr. |
lrdmcopt_regularization |
float |
0.001 |
regularization parameter. |
lrdmcopt_num_opt_param |
int |
0 |
number of optimized parameters. 0 means all the parameters are optimized. |
lrdmcopt_alat |
float |
-0.20 |
lattice spacing (Bohr) |
lrdmcopt_time_branching |
float |
0.10 |
interval between two branching steps (a.u.) |
lrdmcopt_trial_etry |
float |
0.0 |
trial energy (Ha) |
lrdmcopt_nonlocalmoves |
str |
dla |
treatment of locality approximation. options: tmove, dla, dlatm |
lrdmcopt_onebody |
bool |
False |
flag to optimize onebody Jastrow |
lrdmcopt_twobody |
bool |
False |
flag to optimize twobody Jastrow |
lrdmcopt_det_mat |
bool |
True |
flag to optimize matrix elements in the determinant part |
lrdmcopt_jas_mat |
bool |
False |
flag to optimize matrix elements in the Jastrow part |
lrdmcopt_det_basis_exp |
bool |
False |
flag to optimize exponents of the determinant basis sets |
lrdmcopt_jas_basis_exp |
bool |
False |
flag to optimize exponents of the Jastrow basis sets |
lrdmcopt_det_basis_coeff |
bool |
False |
flag to optimize coefficients of the determinant basis sets |
lrdmcopt_jas_basis_coeff |
bool |
False |
flag to optimize coefficients of the Jastrow basis sets |
lrdmcopt_num_walkers |
int |
-1 |
number of walkers, -1 (default) = the number of MPI processes |
lrdmcopt_twist_average |
bool |
False |
flag for twist average |
lrdmcopt_kpoints |
list |
[] |
Monkhorst-Pack k-grids, [kx,ky,kz,nx,ny,nz], kx,ky,kz for grids, nx,ny,nz for shift=0, noshift=1. |
lrdmcopt_maxtime |
int |
172000 |
maximum time (sec.) |