(git:6a2e663)
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Equivariant parametrization. More...
Functions/Subroutines | |
subroutine, public | pao_param_init_equi (pao) |
Initialize equivariant parametrization. More... | |
subroutine, public | pao_param_finalize_equi () |
Finalize equivariant parametrization. More... | |
subroutine, public | pao_param_count_equi (qs_env, ikind, nparams) |
Returns the number of parameters for given atomic kind. More... | |
subroutine, public | pao_param_initguess_equi (pao, qs_env) |
Fills matrix_X with an initial guess. More... | |
subroutine, public | pao_calc_ab_equi (pao, qs_env, ls_scf_env, gradient, penalty) |
Takes current matrix_X and calculates the matrices A and B. More... | |
Equivariant parametrization.
subroutine, public pao_param_equi::pao_param_init_equi | ( | type(pao_env_type), pointer | pao | ) |
Initialize equivariant parametrization.
pao | ... |
Definition at line 48 of file pao_param_equi.F.
subroutine, public pao_param_equi::pao_param_finalize_equi |
Finalize equivariant parametrization.
Definition at line 59 of file pao_param_equi.F.
subroutine, public pao_param_equi::pao_param_count_equi | ( | type(qs_environment_type), pointer | qs_env, |
integer, intent(in) | ikind, | ||
integer, intent(out) | nparams | ||
) |
Returns the number of parameters for given atomic kind.
qs_env | ... |
ikind | ... |
nparams | ... |
Definition at line 71 of file pao_param_equi.F.
subroutine, public pao_param_equi::pao_param_initguess_equi | ( | type(pao_env_type), pointer | pao, |
type(qs_environment_type), pointer | qs_env | ||
) |
Fills matrix_X with an initial guess.
pao | ... |
qs_env | ... |
Definition at line 95 of file pao_param_equi.F.
subroutine, public pao_param_equi::pao_calc_ab_equi | ( | type(pao_env_type), pointer | pao, |
type(qs_environment_type), pointer | qs_env, | ||
type(ls_scf_env_type), target | ls_scf_env, | ||
logical, intent(in) | gradient, | ||
real(dp), intent(inout), optional | penalty | ||
) |
Takes current matrix_X and calculates the matrices A and B.
pao | ... |
qs_env | ... |
ls_scf_env | ... |
gradient | ... |
penalty | ... |
Definition at line 169 of file pao_param_equi.F.