Dear Ryan!

Thank you for looking into this.

I am using a somewhat old version (v2.13.569 from 2016-04-28) - admittedly with some changes to the code, which is why I like to stick to that version.

I could reproduce the problem with a small example for a Cu2 dimer (using an Ar core PP), the wavefunction of which I had lying around. In this case the observation is even worse: The time per vmc block (for the last parameters.casl in varmin_linjas, which is the first one in emin) increases from 2.8s per block to 9.9s and the correlation time decreases from 19 to 3 steps. I send you the input files below (I am aware that this is pretty crappy as input. I was just trying to generate a minimal script and just input some numbers...)

For varmin

Code: Select all

```
# SYSTEM
neu : 11 #*!number of up electrons
ned : 11 #*!number of down electrons
periodic : F #*! Periodic boundary conditions
atom_basis_type : blip #*! Basis set type
blip_periodicity : 0 #*! Periodicity in 0D, 1D (x), 2D (xy), 3D(xyz)
complex_wf : F #*! Allow complex wfs
# RUN
runtype : vmc_opt #*! Type of calc
newrun : T #*! New run or continue old
random_seed : 418 #*! Seed for rand number generator
max_real_time : 90 hr#*! Max run time
vmc_nblock : 2#*! VMC blocks
# VMC
dtvmc : 0.12689 #*! vmc time step
opt_dtvmc : 0 #*! Do not optimize vmc time step
vmc_equil_nstep : 1500 #*! Number of equilibration steps
vmc_decorr_period : 24 #*! Automatic detection of optimal vmc decorr steps is set to 0
vmc_nstep : 250000 #*! Number of vmc steps
vmc_nconfig_write : 100000 #*! Number of vmc configs written
vmc_ave_period : 1 #*! Number of steps to average before writing hist
postfit_keep_cfg : T #*! Do a last creation of configs
# OPTIMIZATION
opt_method : varmin_linjas #*! Opt method
opt_jastrow : T #*! Optimize Jastrow factor
opt_det_coeff : F #*! Optimize determinant coeffs
opt_orbitals : F #*! Optimize orbital parameters
opt_strict : T #*! Stop when energy increases
opt_fixnl : F #*! Fix NL potential
opt_cycles : 4 #*! Number of optimization cycles
opt_backflow : F #*! Optimize backflow parameters
# GENERAL PARAMETERS
use_jastrow : T #*! Use a Jastrow function
```

for emin:

Code: Select all

```
# SYSTEM
neu : 11 #*!number of up electrons
ned : 11 #*!number of down electrons
periodic : F #*! Periodic boundary conditions
atom_basis_type : blip #*! Basis set type
blip_periodicity : 0 #*! Periodicity in 0D, 1D (x), 2D (xy), 3D(xyz)
complex_wf : F #*! Allow complex wfs
# RUN
runtype : vmc_opt #*! Type of calc
newrun : T #*! New run or continue old
random_seed : 419 #*! Seed for rand number generator
max_real_time : 90 hr#*! Max run time
vmc_nblock : 2#*! VMC blocks
# VMC
dtvmc : 0.12689 #*! vmc time step
opt_dtvmc : 0 #*! Do not optimize vmc time step
vmc_equil_nstep : 1500 #*! Number of equilibration steps
vmc_decorr_period : 24 #*! Automatic detection of optimal vmc decorr steps is set to 0
vmc_nstep : 250000 #*! Number of vmc steps
vmc_nconfig_write : 100000 #*! Number of vmc configs written
vmc_ave_period : 1 #*! Number of steps to average before writing hist
# OPTIMIZATION
opt_method : emin #*! Opt method
opt_jastrow : T #*! Optimize Jastrow factor
opt_det_coeff : F #*! Optimize determinant coeffs
opt_orbitals : F #*! Optimize orbital parameters
opt_strict : T #*! Stop when energy increases
opt_fixnl : F #*! Fix NL potential
opt_cycles : 1 #*! Number of optimization cycles
opt_backflow : F #*! Optimize backflow parameters
# GENERAL PARAMETERS
use_jastrow : T #*! Use a Jastrow function
```

and my casl file:

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```
JASTROW:
I am a random title
TERM 1:
Rank: [ 2, 0 ]
Rules: [ 1-1=2-2 ]
e-e basis: [ Type: natural power, Order: 4 ]
e-e cutoff:
Type: alt polynomial
Constants: [ C: 3 ]
Parameters:
Channel 1-1:
L: [ 4.0633, fixed ]
Channel 1-2:
L: [ 4.0633, fixed ]
TERM 2:
Rank: [ 1, 1 ]
Rules: [ 1=2 ]
e-n basis: [ Type: natural power, Order: 4 ]
e-n cutoff:
Type: alt polynomial
Constants: [ C: 3 ]
Parameters:
Channel 1-n1:
L: [ 4.0, fixed ]
```