Closed gustavojra closed 3 years ago
ACI update_model_space was improved by a simple modification;
update_model_space
ecCC was reshaped to allow inout wavefunctions;
xACI implemented: MRCI calculations with selective algorithm;
Some extra functions are added, but not employed, I am leaving them as they can be useful in the future: e.g. one particle density matrix for CI;
CI methods now accept Int128 with the keyword detsize.
detsize
ACI
update_model_spacewas improved by a simple modification;ecCC was reshaped to allow inout wavefunctions;
xACI implemented: MRCI calculations with selective algorithm;
Some extra functions are added, but not employed, I am leaving them as they can be useful in the future: e.g. one particle density matrix for CI;
CI methods now accept Int128 with the keyword
detsize.