Sorry, that should of course be: type "casinohelp custom_striplet_dep".
Best wishes,
Neil.
Search found 113 matches
- Tue May 31, 2016 4:00 pm
- Forum: The CASINO program
- Topic: Jastrow H-term for Positronic Systems
- Replies: 3
- Views: 11227
- Tue May 31, 2016 3:59 pm
- Forum: The CASINO program
- Topic: Jastrow H-term for Positronic Systems
- Replies: 3
- Views: 11227
Re: Jastrow H-term for Positronic Systems
Dear Abhijeet, Here is a sample three-body H term (to go in correlation.data) using custom spin-dependence "-1": START H TERM Number of sets 1 START SET 1 Spherical harmonic l,m 0 0 Expansion order N_h 2 Spin dep (0->uu=dd=ud; 1->uu=dd/=ud; 2->uu/=dd/=ud) -1 Cutoff (a.u.) ; Optimizable (0=...
- Tue Apr 12, 2016 8:38 am
- Forum: The CASINO program
- Topic: Tmoves in large systems
- Replies: 7
- Views: 16459
Re: Tmoves in large systems
Dear Katharina,
I'm currently running 288-electron calculations with T-moves with no obvious problems. If you have a larger calculation set up and ready to run, it would be good to test whether there is any issue with using T-moves in a couple of short test runs.
Thanks,
Neil.
I'm currently running 288-electron calculations with T-moves with no obvious problems. If you have a larger calculation set up and ready to run, it would be good to test whether there is any issue with using T-moves in a couple of short test runs.
Thanks,
Neil.
- Wed Mar 30, 2016 4:43 pm
- Forum: Quantum Monte Carlo
- Topic: Regarding 1D QMC using external potential
- Replies: 8
- Views: 40625
Re: Regarding 1D QMC using external potential
Dear Pathak, If you want to use an effective interaction corresponding to a different confining potential then you will need to first derive it and then implement it in CASINO... If you decide to do this you will need a developer version of CASINO and I would suggest searching for the variable harmw...
- Sun Mar 27, 2016 10:26 am
- Forum: Quantum Monte Carlo
- Topic: Regarding 1D QMC using external potential
- Replies: 8
- Views: 40625
Re: Regarding 1D QMC using external potential
Dear Pathak,
To use a harmonic wire with width parameter b, add
to the free_particles input block.
I'm not sure what your other two questions mean.
Best wishes,
Neil.
To use a harmonic wire with width parameter b, add
Code: Select all
harmwire_b <b_value>
I'm not sure what your other two questions mean.
Best wishes,
Neil.
- Thu Mar 17, 2016 11:23 am
- Forum: Quantum Monte Carlo
- Topic: Regarding 1D QMC using external potential
- Replies: 8
- Views: 40625
Re: Regarding 1D QMC using external potential
Dear Pathak, Here is an input file: #-------------------# # CASINO input file # #-------------------# # SYSTEM neu : 0 #*! Number of up electrons (Integer) ned : 0 #*! Number of down electrons (Integer) periodic : T #*! Periodic boundary conditions (Boolean) %block free_particles dimensionality 1 r_...
- Fri Mar 11, 2016 5:53 pm
- Forum: The CASINO program
- Topic: restarting optimization after timeout
- Replies: 2
- Views: 8115
Re: restarting optimization after timeout
Dear Katharina, Simply putting the last correlation.out to correlation.data and restarting the calculation with a reduced number of cycles should be fine (using the same random seed doesn't really matter here, although you could always avoid this by setting random_seed to timer). Best wishes, Neil.
- Wed Feb 17, 2016 9:59 am
- Forum: The CASINO program
- Topic: trial wavefunctions for twistaveraging
- Replies: 6
- Views: 13408
Re: trial wavefunctions for twistaveraging
Thanks for looking into this - please let us know if you reach any definite conclusions!
Best wishes,
Neil.
Best wishes,
Neil.
- Wed Feb 17, 2016 9:22 am
- Forum: The CASINO program
- Topic: trial wavefunctions for twistaveraging
- Replies: 6
- Views: 13408
Re: trial wavefunctions for twistaveraging
Dear Katharina, I'm not quite clear whether you are suggesting that the DFT orbitals from the converged k-point mesh will be better for the finite supercell (i.e., will give a lower DMC energy), in which case everyone would agree they should be used, or whether your point is that they will make the ...
- Tue Feb 16, 2016 3:10 pm
- Forum: The CASINO program
- Topic: trial wavefunctions for twistaveraging
- Replies: 6
- Views: 13408
Re: trial wavefunctions for twistaveraging
Dear Katharina, Within Hartree-Fock theory, using orbitals obtained in a k-point grid finer than the one corresponding to your cell would be suboptimal (the orbitals would not be optimal for the cell being studied). It is obviously unclear whether this continues to apply when you look at orbitals ge...