fractional power basis issue on restart
Posted: Sat Jun 02, 2018 4:38 pm
Hello CASINO developers
I've tried to use fractional power basis in the form r/(r+a) power in the Rank: [ 2, 0 ] term and in the Rank: [ 2, 1 ] for e-e distance only.
I successfully optimized JASTROW coefficients by EMIN, but when I try to restart calculation with optimized coefficients I've got unphysical E value.
example for B atom in attachment
Best Vladimir.
P.S.
same for 1/(r+a) power and r/(r^b+a) power in the Rank: [ 2, 1 ] for e-e distance. I tried to find a balance between the VMC optimization accuracy and the time of JASTROW evaluation in DMC calculation.
I wrote down a list of arbitrary combinations of JASTROW basic functions and cutoffs, then ran an automatic script to compute DMC timing for them all. Unfortunately, I have not even reached the middle of the list.
I've tried to use fractional power basis in the form r/(r+a) power in the Rank: [ 2, 0 ] term and in the Rank: [ 2, 1 ] for e-e distance only.
I successfully optimized JASTROW coefficients by EMIN, but when I try to restart calculation with optimized coefficients I've got unphysical E value.
example for B atom in attachment
Best Vladimir.
P.S.
same for 1/(r+a) power and r/(r^b+a) power in the Rank: [ 2, 1 ] for e-e distance. I tried to find a balance between the VMC optimization accuracy and the time of JASTROW evaluation in DMC calculation.
I wrote down a list of arbitrary combinations of JASTROW basic functions and cutoffs, then ran an automatic script to compute DMC timing for them all. Unfortunately, I have not even reached the middle of the list.