Types and initialization / release routines for Minimax-Ewald method for electron repulsion integrals.
source: eri_mme_types.FINTEGER |
:: | n_minimax_max = 53 |
...
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 | ... | |
INTEGER |
:: | debug_nsum | ... | |
REAL(dp) |
:: | c_mm | ... | |
INTEGER |
:: | unit_nr | ... | |
REAL(dp) |
:: | sum_precision | ... |
...
TYPE(eri_mme_param), |
INTENT(out) |
:: | 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 | ... | |
REAL(dp), |
INTENT(in) |
:: | sum_precision | ... | |
LOGICAL, |
INTENT(in) |
:: | debug | ... | |
REAL(dp), |
INTENT(in) |
:: | debug_delta | ... | |
INTEGER, |
INTENT(in) |
:: | debug_nsum | ... | |
INTEGER, |
INTENT(in) |
:: | unit_nr | ... | |
LOGICAL, |
INTENT(in) |
:: | print_calib | ... |
Set parameters for MME method with manual specification of basis parameters. Takes care of cutoff calibration if requested.
TYPE(eri_mme_param), |
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 | |
TYPE(cp_para_env_type), |
INTENT(in), |
POINTER |
:: | para_env | ... |