Hello Alan
which envmc returns
<CASINO INSTALL DIR>/bin_qmc/envmc
try
source "~/.bashrc.casino"
to update your PATH env. variable
Best Vladimir
Search found 166 matches
- Sat Jul 14, 2018 3:49 am
- Forum: The CASINO program
- Topic: where is envmc
- Replies: 2
- Views: 28070
- Mon Jun 04, 2018 1:49 am
- Forum: The CASINO program
- Topic: fractional power basis issue on restart
- Replies: 2
- Views: 27892
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.
Oh magic! How did you know?
now I can compare the speed of the calculation, thanks.
Vladimir.
- Sat Jun 02, 2018 4:38 pm
- Forum: The CASINO program
- Topic: fractional power basis issue on restart
- Replies: 2
- Views: 27892
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...
- Fri May 25, 2018 6:29 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 105157
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...
- Thu May 24, 2018 12:11 pm
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 105157
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...
- Fri May 04, 2018 2:58 pm
- Forum: The CASINO program
- Topic: Combine CASL and generic format
- Replies: 3
- Views: 30877
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
- Fri May 04, 2018 5:54 am
- Forum: The CASINO program
- Topic: Tutorial for DMC using MCSCF trial wfn
- Replies: 2
- Views: 29095
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...
- Sat Apr 28, 2018 1:14 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 105157
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...
- Fri Mar 16, 2018 5:14 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 105157
Re: DMC timestep bias asymptotic
Dear Vladimir, One argument for the time-step bias in the energy being linear is that the time-step error in the DMC Green's function is O(tau^2), and hence time-step errors are introduced at a rate O(tau^2)/tau=O(tau) into the mixed wave function f ( R , t )=phi( R , t ).Psi( R ), where Psi( R ) i...
- Tue Mar 13, 2018 2:49 pm
- Forum: The CASINO program
- Topic: N2 DMC energy is better then exact
- Replies: 10
- Views: 65210
Re: N2 DMC energy is better then exact
I think that the problem in the energy distribution
However, it is the Gaussian distribution. E_mean = -109.542 +/- 0.0004077
However, it is the Gaussian distribution. E_mean = -109.542 +/- 0.0004077