Documentation for module qs_o3c_methods

Methods used with 3-center overlap type integrals containers

source: qs_o3c_methods.F
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public Subroutines/Functions:

...
Contraction of 3-tensor over indices 1 and 2 (assuming symmetry) t(k) = sum_ij (ijk)*p(ij)
SUBROUTINE
contract3_o3c (o3c, vec, matrix)
Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)

SUBROUTINEcalculate_o3c_integrals(o3c, calculate_forces, matrix_p)

...

Arguments:
POINTER
:: o3c ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calculate_forces ...
OPTIONAL, POINTER
:: matrix_p(:) ...

SUBROUTINEcontract12_o3c(o3c, matrix_p)

Contraction of 3-tensor over indices 1 and 2 (assuming symmetry) t(k) = sum_ij (ijk)*p(ij)

Arguments:
POINTER
:: o3c ...
POINTER
:: matrix_p(:) ...

SUBROUTINEcontract3_o3c(o3c, vec, matrix)

Contraction of 3-tensor over index 3 h(ij) = h(ij) + sum_k (ijk)*v(k)

Arguments:
POINTER
:: o3c ...
POINTER
:: vec(:) ...
TYPE(dbcsr_type),
POINTER
:: matrix ...