Documentation for module qs_integral_utils

Some utility functions for the calculation of integrals

source: qs_integral_utils.F
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Generic procedures:

get_memory_usage

public Subroutines/Functions:

Set up an easy accessible list of the basis sets for all kinds

Generic procedure get_memory_usage

Return the maximum memory usage in integral calculations

POINTER
:: qs_kind_set(:) × × × ×
CHARACTER(*),
INTENT(in)
:: basis_type_a × × × ×
CHARACTER(*),
INTENT(in)
:: basis_type_b × × ×
CHARACTER(*),
INTENT(in)
:: basis_type_c × ×
CHARACTER(*),
INTENT(in)
:: basis_type_d ×

SUBROUTINEbasis_set_list_setup(basis_set_list, basis_type, qs_kind_set)

Set up an easy accessible list of the basis sets for all kinds

Arguments:
POINTER
:: basis_set_list(:) The basis set list
CHARACTER(*),
INTENT(in)
:: basis_type ...
POINTER
:: qs_kind_set(:) Kind information, the basis is used

FUNCTIONget_memory_usage_a(qs_kind_set, basis_type_a)

Return the maximum memory usage in integral calculations

Return Value ::
INTEGER
Result
Arguments:
POINTER
:: qs_kind_set(:) The info for all atomic kinds
CHARACTER(*),
INTENT(in)
:: basis_type_a Type of basis

FUNCTIONget_memory_usage_ab(qs_kind_set, basis_type_a, basis_type_b)

Return the maximum memory usage in integral calculations

Return Value ::
INTEGER
Result
Arguments:
POINTER
:: qs_kind_set(:) The info for all atomic kinds
CHARACTER(*),
INTENT(in)
:: basis_type_a Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_b Type of basis

FUNCTIONget_memory_usage_abc(qs_kind_set, basis_type_a, basis_type_b, basis_type_c)

Return the maximum memory usage in integral calculations

Return Value ::
INTEGER
Result
Arguments:
POINTER
:: qs_kind_set(:) The info for all atomic kinds
CHARACTER(*),
INTENT(in)
:: basis_type_a Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_b Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_c Type of basis

FUNCTIONget_memory_usage_abcd(qs_kind_set, basis_type_a, basis_type_b, basis_type_c, basis_type_d)

Return the maximum memory usage in integral calculations

Return Value ::
INTEGER
Result
Arguments:
POINTER
:: qs_kind_set(:) The info for all atomic kinds
CHARACTER(*),
INTENT(in)
:: basis_type_a Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_b Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_c Type of basis
CHARACTER(*),
INTENT(in)
:: basis_type_d Type of basis