mp2_optimize_ri_basis Module Reference

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. More...

Functions/Subroutines
subroutine, public	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

Detailed Description

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.

History

08.2013 created [Mauro Del Ben]

Author

Mauro Del Ben

Function/Subroutine Documentation

optimize_ri_basis_main()

subroutine, public mp2_optimize_ri_basis::optimize_ri_basis_main	(	real(kind=dp), intent(out)	emp2,
		real(kind=dp), intent(out)	emp2_cou,
		real(kind=dp), intent(out)	emp2_ex,
		real(kind=dp), intent(out)	emp2_s,
		real(kind=dp), intent(out)	emp2_t,
		integer, intent(in)	dimen,
		integer, intent(in)	natom,
		integer, intent(in)	homo,
		type(mp2_biel_type), intent(in)	mp2_biel,
		type(mp2_type), intent(inout)	mp2_env,
		real(kind=dp), dimension(:, :), intent(in)	c,
		real(kind=dp), dimension(:), intent(in)	auto,
		integer, dimension(:), intent(in)	kind_of,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(mp_para_env_type), intent(in), pointer	para_env,
		integer, intent(in)	unit_nr,
		integer, intent(in), optional	homo_beta,
		real(kind=dp), dimension(:, :), intent(in), optional	c_beta,
		real(kind=dp), dimension(:), intent(in), optional	auto_beta
	)

optimize RI-MP2 basis set

Parameters

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	...

Author

Mauro Del Ben

Definition at line 93 of file mp2_optimize_ri_basis.F.

Here is the call graph for this function:

Here is the caller graph for this function: