Search found 138 matches

by Vladimir_Konjkov
Sat Sep 22, 2018 5:22 am
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 37928

Re: backflow to the g-orbitals

Hello all


I looked through the code and noticed that in the file gauss_mol.f90 and in procedures gm2_screened, gm3_screened there was an old version of the pgra(27) and t14 local variables, while in the other three places it is commented and replaced with the correct one.

Best Vladimir
by Vladimir_Konjkov
Tue Aug 14, 2018 4:55 am
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 25290

Re: Automation of DFT and QMC

Hello CASINO developers Is it possible instead of performing VMC energy calculation with predetermined number of steps (vmc_nstep) to perform calculations to achieve the desired energy accuracy (vmc_stderr) within a 99.7% confidence interval. Or doing predetermined number of steps if it comes first?...
by Vladimir_Konjkov
Sat Jul 14, 2018 3:49 am
Forum: The CASINO program
Topic: where is envmc
Replies: 2
Views: 11685

Re: where is envmc

Hello Alan

which envmc returns

<CASINO INSTALL DIR>/bin_qmc/envmc

try

source "~/.bashrc.casino"

to update your PATH env. variable

Best Vladimir
by Vladimir_Konjkov
Mon Jun 04, 2018 1:49 am
Forum: The CASINO program
Topic: fractional power basis issue on restart
Replies: 2
Views: 11027

Re: fractional power basis issue on restart

Hello Pablo.

Oh magic! How did you know?

now I can compare the speed of the calculation, thanks.

Vladimir.
by Vladimir_Konjkov
Sat Jun 02, 2018 4:38 pm
Forum: The CASINO program
Topic: fractional power basis issue on restart
Replies: 2
Views: 11027

fractional power basis issue on restart

Hello CASINO developers I've tried to use fractional power basis in the form r/(r+a) power in the Rank: [ 2, 0 ] term and in the Rank: [ 2, 1 ] for e-e distance only. I successfully optimized JASTROW coefficients by EMIN, but when I try to restart calculation with optimized coefficients I've got unp...
by Vladimir_Konjkov
Fri May 25, 2018 6:29 am
Forum: Quantum Monte Carlo
Topic: DMC timestep bias asymptotic
Replies: 14
Views: 42723

Re: DMC timestep bias asymptotic

Thanks for sending the graph. I think I'll stick to plane waves and pseudopotentials... Best wishes, Neil. Hello Neil I want to make one very important comment for that fitting E = (a+b.tau+c.tau^2)/(1+D.tau) Where: a is E at (tau->0) b is slope at (tau->0) c / d is slope at (tau->inf) I interpolat...
by Vladimir_Konjkov
Thu May 24, 2018 12:11 pm
Forum: Quantum Monte Carlo
Topic: DMC timestep bias asymptotic
Replies: 14
Views: 42723

Re: DMC timestep bias asymptotic

In these cases, instead of fitting a+b.tau^(1/2)+c.tau... to the DMC energy, it might be better to fit (a+b.tau+c.tau^2)/(1+D.tau) to the energy against time step tau. This describes a crossover between two different linear bias regimes. Best wishes, Neil. woohoo excellent! be2.png but this is very...
by Vladimir_Konjkov
Fri May 04, 2018 2:58 pm
Forum: The CASINO program
Topic: Combine CASL and generic format
Replies: 3
Views: 13424

Re: Combine CASL and generic format

Hi Pablo Is it possible to оptimize determinant coeffs using mdet.casl or cmdet.casl files or only with MDET block in correlation.data? with opt_detcoeff : T option I've got warning OPT_DET_COEFF=T, but not MDET or EXMOL block found in correlation.data if using mdet.casl or cmdet.casl. Best Vladimir
by Vladimir_Konjkov
Fri May 04, 2018 5:54 am
Forum: The CASINO program
Topic: Tutorial for DMC using MCSCF trial wfn
Replies: 2
Views: 12557

Re: Tutorial for DMC using MCSCF trial wfn

I have done some calculation with Casino using the multiconfigurational trial wavefunction extrated from GAMESS according to your tutorial. I was able to successfully calculate the energy of C2 in the singlet state. However, for the triplet case the CASINO does not run. Can you help me with this? H...
by Vladimir_Konjkov
Sat Apr 28, 2018 1:14 am
Forum: Quantum Monte Carlo
Topic: DMC timestep bias asymptotic
Replies: 14
Views: 42723

Re: DMC timestep bias asymptotic

Hello Cyrus I did not immediately notice that in your article the slater bases was used. I tried to use a similar basis from ANO family. In the ORCA program there is a set of such bases - ano-pVDZ, ano-pVTZ, ano-pVQZ, https://pubs.acs.org/doi/abs/10.1021/ct100396y for details. n.png It can be seen t...