Hello,
While performing SHCI (stochastic) on He with increasing values of sweep_eepsilon (the first value is always kept at 9e-1, and the second value is modified), I aim to obtain the different energies component as a function of the number of determinants. However, with only 2 determinants, I end up with the following configurations:
- Config_1: 200000000 with Coefficient -0.9997315
- Config_2: 000002000 with Coefficient 0.02317060
Should not my second configuration be 020000000 instead? I find these results a bit odd, and when trying to use the deterministic version of DICE, it fails (#24).
Here my pyscf script: shci.txt
Thank you for you help
Hello,
While performing SHCI (stochastic) on He with increasing values of sweep_eepsilon (the first value is always kept at 9e-1, and the second value is modified), I aim to obtain the different energies component as a function of the number of determinants. However, with only 2 determinants, I end up with the following configurations:
Should not my second configuration be 020000000 instead? I find these results a bit odd, and when trying to use the deterministic version of DICE, it fails (#24).
Here my pyscf script: shci.txt
Thank you for you help