Documentation for module mp2_ri_libint

Rountines to calculate the 3 and 2 center ERI's needed in the RI approximation using libint

source: mp2_ri_libint.F
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public Subroutines/Functions:

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Read the auxiliary basis set for RI approxiamtion
Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimization)

SUBROUTINElibint_ri_mp2(dimen, ri_dimen, occupied, natom, mp2_biel, mp2_env, c, kind_of, ri_basis_parameter, ri_basis_info, basis_s0, ri_index_table, qs_env, para_env, lai)

...

Arguments:
INTEGER
:: dimen ...
INTEGER
:: ri_dimen ...
INTEGER
:: occupied ...
INTEGER
:: natom ...
:: mp2_biel ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
REAL(dp)
:: c(dimen,dimen) ...
INTEGER
:: kind_of(:) ...
POINTER
:: ri_basis_parameter(:) ...
:: ri_basis_info ...
POINTER
:: basis_s0(:) ...
INTEGER,
ALLOCATABLE
:: ri_index_table(:,:) ...
POINTER
:: qs_env ...
POINTER
:: para_env ...
REAL(dp),
ALLOCATABLE
:: lai(:,:,:) ...

SUBROUTINEread_ri_basis_set(qs_env, ri_basis_parameter, ri_basis_info, natom, nkind, kind_of, ri_index_table, ri_dimen, basis_s0)

Read the auxiliary basis set for RI approxiamtion

Arguments:
POINTER
:: qs_env ...
POINTER
:: ri_basis_parameter(:) ...
:: ri_basis_info ...
INTEGER
:: natom ...
INTEGER
:: nkind ...
INTEGER
:: kind_of(:) ...
INTEGER,
ALLOCATABLE
:: ri_index_table(:,:) ...
INTEGER
:: ri_dimen ...
POINTER
:: basis_s0(:) ...

SUBROUTINErelease_ri_basis_set(ri_basis_parameter, basis_s0)

Release the auxiliary basis set for RI approxiamtion (to be used only in the case of basis optimization)

Arguments:
POINTER
:: ri_basis_parameter(:) ...
POINTER
:: basis_s0(:) ...