Documentation for module lri_optimize_ri_basis_types

sets the environment for optimization of exponents and contraction coefficients of the lri auxiliary lri : local resolution of the identity

source: lri_optimize_ri_basis_types.F
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public Types:

lri_opt_type
...

public Subroutines/Functions:

SUBROUTINE
create_lri_opt (lri_opt)
creates lri_opt
deallocates lri_opt
primitive Cartesian Gaussian functions are normalized. The normalization factor is included in the Gaussian contraction coefficients. Division by this factor to get the original gcc.
orthonormalize contraction coefficients using Gram-Schmidt

public Types:

TYPE :: lri_opt_type

...


LOGICAL
:: opt_exps ...
LOGICAL
:: opt_coeffs ...
LOGICAL
:: use_condition_number ...
LOGICAL
:: use_geometric_seq ...
LOGICAL
:: use_constraints ...
INTEGER
:: nexp ...
INTEGER
:: ncoeff ...
REAL(dp)
:: cond_weight ...
REAL(dp)
:: scale_exp ...
REAL(dp)
:: fermi_exp ...
REAL(dp)
:: rho_diff ...
REAL(dp),
DIMENSION(:), POINTER :: x ...
REAL(dp),
DIMENSION(:), POINTER :: zet_init ...
DIMENSION(:), POINTER :: ri_gcc_orig ...
DIMENSION(:), POINTER :: subset ...

SUBROUTINEcreate_lri_opt(lri_opt)

creates lri_opt

Arguments:
POINTER
:: lri_opt optimization environment

SUBROUTINEdeallocate_lri_opt(lri_opt)

deallocates lri_opt

Arguments:
POINTER
:: lri_opt optimization environment

SUBROUTINEget_original_gcc(gcc_orig, gto_basis_set, lri_opt)

primitive Cartesian Gaussian functions are normalized. The normalization factor is included in the Gaussian contraction coefficients. Division by this factor to get the original gcc.

Arguments:
REAL(dp),
POINTER
:: gcc_orig(:,:,:) original contraction coefficient
POINTER
:: gto_basis_set gaussian type basis set
POINTER
:: lri_opt optimization environment

SUBROUTINEorthonormalize_gcc(gcc, gto_basis_set, lri_opt)

orthonormalize contraction coefficients using Gram-Schmidt

Arguments:
REAL(dp),
POINTER
:: gcc(:,:,:) contraction coefficient
POINTER
:: gto_basis_set gaussian type basis set
POINTER
:: lri_opt optimization environment

private Parameters/Types:

private Types:

TYPE :: lri_gcc_p_type

...


REAL(dp),
DIMENSION(:,:,:), POINTER :: gcc_orig ...

TYPE :: lri_subset_type

...


INTEGER
:: nl ...
INTEGER,
DIMENSION(:), POINTER :: ncont_l ...