Combine CASL and generic format

[Vladimir_Konjkov]

Hello CASINO developers

There is several methods to 'modify' WFN during the JASTROW optimization, namely: add jastrow, backflow, multideterminant, gaussian orbitals parameters to optimization list.

Only jastrow can be added either in CASL (parameters.casl) format or in generic (correlation.data) format.

Is it possible to combine both formats in one input - to define jastrow parameters in parameters.casl and backflow, multideterminant, gaussian orbitals parameters in correlation.data ?

Best, Vladimir.

[Pablo_Lopez_Rios]

Hi Vladimir,

Yes, you can use both at the same time.

Best,
Pablo

[Vladimir_Konjkov]

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

[Pablo_Lopez_Rios]

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,
Pablo