Documentation for module mp2_optimize_ri_basis

Routines to optimize the RI-MP2 basis. Only exponents of non-contracted auxiliary basis basis are optimized. The derivative of the MP2 energy with respect to the exponents of the basis are calculated numerically.

source: mp2_optimize_ri_basis.F
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public Subroutines/Functions:

optimize RI-MP2 basis set

SUBROUTINEoptimize_ri_basis_main(emp2, emp2_cou, emp2_ex, emp2_s, emp2_t, dimen, natom, homo, mp2_biel, mp2_env, c, auto, kind_of, qs_env, rho, para_env, unit_nr, homo_beta, c_beta, auto_beta)

optimize RI-MP2 basis set

Arguments:
REAL(dp)
:: emp2 ...
REAL(dp)
:: emp2_cou ...
REAL(dp)
:: emp2_ex ...
REAL(dp)
:: emp2_s ...
REAL(dp)
:: emp2_t ...
INTEGER
:: dimen ...
INTEGER
:: natom ...
INTEGER
:: homo ...
:: mp2_biel ...
TYPE(mp2_type),
POINTER
:: mp2_env ...
REAL(dp),
ALLOCATABLE
:: c(:,:) ...
REAL(dp),
ALLOCATABLE
:: auto(:) ...
INTEGER,
ALLOCATABLE
:: kind_of(:) ...
POINTER
:: qs_env ...
POINTER
:: rho ...
POINTER
:: para_env ...
INTEGER
:: unit_nr ...
INTEGER,
OPTIONAL
:: homo_beta ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: c_beta(:,:) ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: auto_beta(:) ...