Search found 165 matches
- Tue Jun 30, 2015 6:47 am
- Forum: The CASINO program
- Topic: Optimized decorrelation period
- Replies: 3
- Views: 9749
Re: Optimized decorrelation period
Hi all. I recently read the manual p.25.1 Variance minimization: the standard method it says that: It is clearly desirable for the VMC-generated configurations to be completely uncorrelated. This can be achieved by giving vmc_decorr_period a large value (e.g., 10). Reblocking VMC energies in a preli...
- Wed Jun 17, 2015 4:01 am
- Forum: The CASINO program
- Topic: Cutoff lengths in the Jastrow factor
- Replies: 12
- Views: 31325
Re: Cutoff lengths in the Jastrow factor
Hi, all. I find that main disadvantage of Jastrow optimisation in finite system (molecule) that it's poorly describe inhomogeneity of electron density. In Casino implementation, the only way to take the inhomogeneity into account is to introduce sets of different Jastrow parameters and cutoff the ar...
- Thu Jun 04, 2015 12:12 pm
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14046
Re: Equilibration vs statistics accumulation steps in DMC
For example, do you know why some programs can not converge f-ane test to lower energy state with broken symmetry but other can? not always programs automatically select the best way to converge, but by hands I can do better, unless of course if it is allowed to do something by hands. You know, of ...
- Wed Jun 03, 2015 1:23 pm
- Forum: The CASINO program
- Topic: molden2qmc
- Replies: 45
- Views: 344037
Re: molden2qmc
I downloaded the trial version of MOLPRO, once again was shocked by originality of conversion algorithm from cartesian to the spherical basis.
RHF case works.
UHF case - two input MOLPRO files generated, oh my god, MOLPRO developers do not like simple solutions.
RHF case works.
UHF case - two input MOLPRO files generated, oh my god, MOLPRO developers do not like simple solutions.
- Wed Jun 03, 2015 12:46 am
- Forum: The CASINO program
- Topic: molden2qmc
- Replies: 45
- Views: 344037
Re: molden2qmc
I added support for Dalton2013 in molden2qmc script version 2.5.2, available from https://github.com/Konjkov/molden2qmc. Two bad news: In Dalton's MOLDEN file all occupation numbers of HF and DFT MOs are zero values by mistake. You should correct 'Number of electrons per primitive cell' in gwfn.data...
- Mon Jun 01, 2015 4:06 pm
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14046
Re: Equilibration vs statistics accumulation steps in DMC
Hi Vladimir, Som aspects of these questions are addressed in my talk from last years TTI conference: http://www.tcm.phy.cam.ac.uk/~mdt26/tti_talks/qmcitaa_14/towler_tti2014.pdf Have a read of that and let me know what you think - see the stuff about empirical convergence at the end.. I accidentally...
- Mon Jun 01, 2015 9:24 am
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14046
Re: Equilibration vs statistics accumulation steps in DMC
Hi Vladimir, For the stuff about Gaussian noise, see John Trails two papers about the central limit theorem etc.. Mike Hi, Mike http://journals.aps.org/pre/abstract/10.1103/PhysRevE.77.016703 http://journals.aps.org/pre/abstract/10.1103/PhysRevE.77.016704 The articles are very helpful, they answere...
- Sun May 31, 2015 9:12 am
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14046
Equilibration vs statistics accumulation steps in DMC
Hi, all. CASINO suggests that the DMC calculation is as follows: We do n1 - equilibration steps, and then n2 - statistics accumulation steps. So OK, let's assume that DMC energy - E (n) depends on step number - n as follows: E(n) = E(infinity) * (1 + exp(-alpha*n)) + Noise(n) where: (1 + exp(-alpha*...
- Thu May 21, 2015 7:28 am
- Forum: The CASINO program
- Topic: Pseudopotential problems
- Replies: 2
- Views: 9742
Re: Pseudopotential problems
To make life easier for ORCA users, I create files with ECP and aug-cc-pVXZ-CDF bases in ORCA format for all available elements. DF_AREP_Trail_Needs_gamess.bas - DF AREP Trail Needs ECP basis generated from gamess one ('slightly worse' representation) DF_AREP_Trail_Needs_gaussian.bas - DF AREP Trail...
- Sun May 17, 2015 3:35 pm
- Forum: The CASINO program
- Topic: Calculation of forces in QMC
- Replies: 15
- Views: 45116
Re: Calculation of forces in QMC
It seems that I forgot to change the valence charge of C atom from 6 to 4 (my script molden2qmc does not perform it), but despite this the presence of c_pp.data and h_pp.data files initiated casino to perform calculations with a pseudopotential. Energy obtained agrees with that from ORCA with same p...