class VMCopt_workflow
This class manages the workflow of VMC optimization.
Module usage
from turboworkflows.workflow_vmcopt import VMCopt_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. |
vmcopt parameters
argument |
type |
default value |
description |
|---|---|---|---|
vmcopt_max_continuation |
int |
2 |
maximum number of continuation runs. |
vmcopt_target_error_bar |
float |
1.0e-3 |
target error bar in Ha. |
vmcopt_trial_optsteps |
float |
50 |
number of trial optimization steps. |
vmcopt_trial_steps |
float |
50 |
number of trial VMC steps per optimization step. |
vmcopt_minimum_blocks |
int |
3 |
minimum number of blocks required. |
vmcopt_production_optsteps |
int |
2000 |
number of production optimization steps. |
vmcopt_optwarmupsteps_ratio |
int |
0.8 |
ratio of warmup steps to discard. |
vmcopt_bin_block |
int |
1 |
binning length. |
vmcopt_warmupblocks |
int |
0 |
number of warmup blocks to discard. |
vmcopt_optimizer |
str |
lr |
optimizer type. options: sr for stochastic reconfiguration, lr for linear method. |
vmcopt_learning_rate |
float |
0.35 |
optimization step size. default values is 0.05 for sr, 0.35 for lr. |
vmcopt_regularization |
float |
0.001 |
regularization parameter |
vmcopt_num_opt_param |
int |
0 |
number of optimized parameters. 0 means all the parameters are optimized. |
vmcopt_onebody |
bool |
True |
flag to optimize onebody Jastrow |
vmcopt_twobody |
bool |
True |
flag to optimize twobody Jastrow |
vmcopt_det_mat |
bool |
False |
flag to optimize matrix elements in the determinant part |
vmcopt_jas_mat |
bool |
True |
flag to optimize matrix elements in the Jastrow part |
vmcopt_det_basis_exp |
bool |
False |
flag to optimize exponents of the determinant basis sets |
vmcopt_jas_basis_exp |
bool |
False |
flag to optimize exponents of the Jastrow basis sets |
vmcopt_det_basis_coeff |
bool |
False |
flag to optimize coefficients of the determinant basis sets |
vmcopt_jas_basis_coeff |
bool |
False |
flag to optimize coefficients of the Jastrow basis sets |
vmcopt_num_walkers |
int |
-1 |
number of walkers. -1 (default) = the number of MPI processes |
vmcopt_twist_average |
bool |
False |
flag for twist average |
vmcopt_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. |
vmcopt_maxtime |
int |
172000 |
maximum time (sec.) |