mp2_optimize_ri_basis.F File Reference

#include "./base/base_uses.f90"

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Modules
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.

Functions/Subroutines
subroutine, public	mp2_optimize_ri_basis::optimize_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, para_env, unit_nr, homo_beta, c_beta, auto_beta)
	optimize RI-MP2 basis set