Search found 53 matches
- Wed May 22, 2019 3:53 pm
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 75395
Re: Multi-geminal wave functions
Hi Fan, Do you any example on using it? I'm afraid I don't. With CASSCF-Jastrow wavefunction in DMC, the result is improved, but still unsatisfactory. I would like to try some other trial wavefunction such as JAGP in DMC. Geminals and multigeminals remain very much untested. I would not expect to be...
- Wed May 22, 2019 8:14 am
- Forum: The CASINO program
- Topic: Multi-geminal wave functions
- Replies: 13
- Views: 75395
Re: Multi-geminal wave functions
Hi Fan, Each geminal in the MAGP wave function requires norb x norb parameters and a global coefficient. So if you have two orbitals in your basis, you would specify a single-geminal wave function in parameters.casl as: GEMINAL: Geminal 1: Parameters: c: [ 1.d0 , fixed ] g_1,1: [ 1.d0 , optimizable ...
- Wed May 22, 2019 7:13 am
- Forum: The CASINO program
- Topic: Wave function failed kinetic energy check
- Replies: 2
- Views: 29121
Re: Wave function failed kinetic energy check
Hi Fan,
Try setting:
in the input file, and see if that works.
Best,
Pablo
Try setting:
Code: Select all
cusp_correction : F
use_gpcc : T
Best,
Pablo
- Fri Nov 23, 2018 12:11 pm
- Forum: The CASINO program
- Topic: Promotion order matters
- Replies: 1
- Views: 27655
Re: Promotion order matters
Hi Vladimir, In CASINO, the orbitals in each determinant are by default ordered sequentially, e.g., [123456], and excitations replace the specified orbital at its original position with the requested orbital, e.g., [123476]. The determinants are internally constructed strictly in this order. You nee...
- Sun Jun 03, 2018 6:52 pm
- Forum: The CASINO program
- Topic: fractional power basis issue on restart
- Replies: 2
- Views: 30492
Re: fractional power basis issue on restart
Hi Vladimir, I see that in your first run you get the warning: Warning: [REDO_GAUSSIAN_ELIMINATION] non-linear parameters produce 1 zero(es) in the coefficient matrix for the constraint equations. We recommend that you stop this calculation, change the values of any basis parameters involved to non-...
- Sun May 06, 2018 4:48 pm
- Forum: The CASINO program
- Topic: Combine CASL and generic format
- Replies: 3
- Views: 33606
Re: Combine CASL and generic format
Hi Vladimir, The parameters need to be in the MDET block in the correlation.data file (as you must have used to generate the mdet.casl file in the first place). The cmdet.casl file in only used to store the generic compressed expansion information, and the mdet.casl file is not read by CASINO. Best,...
- Fri Mar 09, 2018 2:08 pm
- Forum: The CASINO program
- Topic: N2 DMC energy is better then exact
- Replies: 10
- Views: 69553
Re: N2 DMC energy is better then exact
Hi Ryan,
If I am not mistaken the energy quoted in the PRE is just the entry corresponding to the row labelled N2 and the column labeled E_e in Table 2 of https://doi.org/10.1080/00268970512331339323 .
Best,
Pablo
If I am not mistaken the energy quoted in the PRE is just the entry corresponding to the row labelled N2 and the column labeled E_e in Table 2 of https://doi.org/10.1080/00268970512331339323 .
Best,
Pablo
- Tue Nov 28, 2017 11:44 am
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 95974
Re: backflow to the g-orbitals
Hi Vladimir, Implementing backflow for g orbitals requires coding up the evaluation of the matrix of second derivatives of g Gaussians, i.e., d2/dx2, d2/dy2, d2/dz2, d2/dxdy, d2/dxdz, and d2/dydz of phi(r), in gauss_mol_bf.f90. This is regardless of which backflow terms you wish to use. Module gauss...
- Sat Nov 11, 2017 5:51 am
- Forum: The CASINO program
- Topic: Combine CASL and generic format
- Replies: 3
- Views: 33606
Re: Combine CASL and generic format
Hi Vladimir,
Yes, you can use both at the same time.
Best,
Pablo
Yes, you can use both at the same time.
Best,
Pablo
- Fri Nov 10, 2017 7:23 pm
- Forum: The CASINO program
- Topic: gjastrow and cutoffs
- Replies: 5
- Views: 39842
Re: gjastrow and cutoffs
Yup, and the leading order operation is the construction of the e-e-n term from e-e and e-n functions, so on paper the evaluation of the basis is not a significant contribution to the cost of evaluating the Jastrow factor (in practice things might be slightly different depending on the system, of co...