CQCL / pyscf-ac0

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Crashes if number of orbitals exceeds ca. 256 #7

Closed mkrompiec closed 7 months ago

mkrompiec commented 7 months ago

@conodp could you please enter the description of the error/limitation Basis size nbas, 1-electron integral table size NInte1 and ERI table size two_el_size should be integer(8), not integer(4). Moreover, the dimension of eig was incorrect.

conodp commented 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

mkrompiec commented 7 months ago

BTW, these issues weren't present in the original GAMMCOR code but were introduced by me when converting to f90.