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Thank you very much for your effort. I will try it. with best regards, Fan Hi Vladimir, Fan, I've just submitted a patch to enable geminal support for gaussian/plane-wave/blip orbitals. It was quite a bit more work than I anticipated, with the geminal.f90 module requiring a number of bugfixes. There...

Thanks a lot! It works!

best regards,

Fan

Pablo_Lopez_Rios wrote:Hi Fan,

Try setting:

Code: Select all

cusp_correction : F
use_gpcc : T

in the input file, and see if that works.

Best,
Pablo

Dear Pablo, Thanks very much for your help. Do you any example on using it? I calculated reaction energy for O3 -> O + O2 using single-Slater-Jastrow wavefunction in DMC and the result is rather poor. With CASSCF-Jastrow wavefunction in DMC, the result is improved, but still unsatisfactory. I would ...

The manual says "Geminal and multi-geminal wave function parameters are dened in the GEMINAL top-level block of the parameters.casl le. More information about the specics of these wave functions and on the format of the casl block is available on request." I would like to try geminal wave ...

We frequently run into this "wave function failed kinetic energy check" problem when we are using multi-determinant trial wavefunction in all-electron calculations. An example is attached where 7-determinant trial wavefunction is used. This problem does not show up when pseudopotential is ...

Dear Mike, Neil and Katharina, Calculations without Jastrow factor is very expensive and I only have limited computational resources. I have the following feelings about DMC calculations from my experience (also some of my students) on a bunch of molecules and atoms: (1) Population size or target we...

graphdmc for DMC results without and with Jastrow factor:

Thanks for the suggestion. I use dmc_equil_nstep=5000 in my calculations and just tried reblock to delete the first 105000 lines, the result does not change. I attached the input files with this post for you to check. with best regards, Fan Dear Fan, The DMC will take a lot longer to equilibrate in ...

What do you mean by linear regime? Do you mean calculated total energy is linear with respect to the corresponding time step? According to my experience, you will not possibly see such regime if very small time steps are used. In addition, extrapolation gives additional error. Extrapolation is somet...

There are all electron calculations. You are right, when PP is used, the results will also depend on the Jastrow factor. This means one should always try best on optimization of Jastrow factor when PP is used. It also seems to me that the two calculations with unoptimizated and optimized Jastrow fac...