Documentation for module eri_mme_types

Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.

source: eri_mme_types.F
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public Types:

eri_mme_param
...

public Subroutines/Functions:

...
SUBROUTINE
eri_mme_release (param)
...
Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested.

Parameters:

INTEGER
:: n_minimax_max = 53

public Types:

TYPE :: eri_mme_param

...


INTEGER
:: n_minimax ...
REAL(dp),
POINTER, DIMENSION(:) :: minimax_aw => NULL() ...
REAL(dp),
DIMENSION(3,3) :: hmat ...
REAL(dp),
DIMENSION(3,3) :: h_inv ...
REAL(dp)
:: vol ...
LOGICAL
:: is_ortho ...
REAL(dp)
:: cutoff ...
LOGICAL
:: do_calib_cutoff ...
LOGICAL
:: print_calib ...
REAL(dp)
:: cutoff_min ...
REAL(dp)
:: cutoff_max ...
REAL(dp)
:: cutoff_delta ...
REAL(dp)
:: cutoff_eps ...
REAL(dp)
:: err_mm ...
REAL(dp)
:: err_c ...
REAL(dp)
:: g_min ...
REAL(dp)
:: r_min ...
LOGICAL
:: is_valid ...
LOGICAL
:: debug ...
REAL(dp)
:: debug_delta ...
REAL(dp)
:: c_mm ...
INTEGER
:: unit_nr ...

SUBROUTINEeri_mme_init(param, n_minimax, cutoff, do_calib_cutoff, cutoff_min, cutoff_max, cutoff_eps, cutoff_delta, debug, debug_delta, unit_nr, print_calib)

...

Arguments:
INTENT(inout)
:: param ...
INTEGER,
INTENT(in)
:: n_minimax ...
REAL(dp),
INTENT(in)
:: cutoff ...
LOGICAL,
INTENT(in)
:: do_calib_cutoff ...
REAL(dp),
INTENT(in)
:: cutoff_min ...
REAL(dp),
INTENT(in)
:: cutoff_max ...
REAL(dp),
INTENT(in)
:: cutoff_eps ...
REAL(dp),
INTENT(in)
:: cutoff_delta ...
LOGICAL,
INTENT(in)
:: debug ...
REAL(dp),
INTENT(in)
:: debug_delta ...
INTEGER,
INTENT(in)
:: unit_nr ...
LOGICAL,
INTENT(in)
:: print_calib ...

SUBROUTINEeri_mme_release(param)

...

Arguments:
INTENT(inout)
:: param ...

SUBROUTINEeri_mme_set_params(param, hmat, is_ortho, zet_err_minimax, zet_err_cutoff, l_err_cutoff, l_max, para_env)

Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested.

Arguments:
INTENT(inout)
:: param ...
REAL(dp),
INTENT(in)
:: hmat(3,3) ...
LOGICAL,
INTENT(in)
:: is_ortho ...
REAL(dp),
INTENT(in)
:: zet_err_minimax Exponent used to estimate error of minimax approximation.
REAL(dp),
INTENT(in)
:: zet_err_cutoff(:) Exponents used to estimate error of finite cutoff.
INTEGER,
INTENT(in)
:: l_err_cutoff(:) Total ang. mom. quantum numbers l to be combined with exponents in zet_err_cutoff.
INTEGER,
INTENT(in)
:: l_max Maximum total angular momentum quantum number
INTENT(in),
POINTER
:: para_env ...