Documentation for module hfx_libint_wrapper_types

Provides types that are used to interface with the libint library

source: hfx_libint_wrapper_types.F
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public Types:

lib_deriv
...
lib_int
...
prim_data
...

Parameters:

INTEGER
:: build_deriv1_eri_size = libderiv_max_am1-1
INTEGER
:: build_eri_size = libint_max_am-1
INTEGER
:: libderiv_max_am1 = 4
INTEGER
:: libint_max_am = 5
INTEGER
:: prim_data_f_size = 4*(libint_max_am-1)+1

public Types:

TYPE, BIND(C) :: lib_deriv

...


TYPE(c_ptr)
:: int_stack ...
TYPE(c_ptr)
:: primquartet ...
TYPE(c_ptr)
:: zero_stack ...
TYPE(c_ptr)
:: abcd ...
REAL(c_double)
:: ab ...
REAL(c_double)
:: cd ...
TYPE(c_ptr)
:: deriv_classes ...
TYPE(c_ptr)
:: deriv2_classes ...
TYPE(c_ptr)
:: dvrr_classes ...
TYPE(c_ptr)
:: dvtt_stack ...

TYPE, BIND(C) :: lib_int

...


TYPE(c_ptr)
:: int_stack ...
TYPE(c_ptr)
:: primquartet ...
REAL(c_double)
:: ab ...
REAL(c_double)
:: cd ...
TYPE(c_ptr)
:: vrr_classes ...
TYPE(c_ptr)
:: vrr_stack ...

TYPE, BIND(C) :: prim_data

...


REAL(c_double)
:: f ...
REAL(c_double)
:: u ...
REAL(c_double)
:: twozeta_a ...
REAL(c_double)
:: twozeta_b ...
REAL(c_double)
:: twozeta_c ...
REAL(c_double)
:: twozeta_d ...
REAL(c_double)
:: oo2z ...
REAL(c_double)
:: oo2n ...
REAL(c_double)
:: oo2zn ...
REAL(c_double)
:: poz ...
REAL(c_double)
:: pon ...
REAL(c_double)
:: oo2p ...
REAL(c_double)
:: ss_r12_ss ...