Closed mkrompiec closed 7 months ago
For large number of orbitals calculations of 2-electron size index gave an overflow due to low integer precision assign to the variable. Also, the mismatch between size declaration of arrays in two different subroutines threw the 'malloc(): unsupported double linked list corrupted' error
BTW, these issues weren't present in the original GAMMCOR code but were introduced by me when converting to f90.
@conodp could you please enter the description of the error/limitation Basis size
nbas
, 1-electron integral table sizeNInte1
and ERI table sizetwo_el_size
should be integer(8), not integer(4). Moreover, the dimension ofeig
was incorrect.