qs_mo_methods Module Reference

collects routines that perform operations directly related to MOs More...

Functions/Subroutines
subroutine, public	make_basis_sm (vmatrix, ncol, matrix_s)
	returns an S-orthonormal basis v (v^T S v ==1) More...
subroutine, public	make_basis_cholesky (vmatrix, ncol, ortho)
	return a set of S orthonormal vectors (C^T S C == 1) where the cholesky decomposed form of S is passed as an argument More...
subroutine, public	make_basis_lowdin (vmatrix, ncol, matrix_s)
	return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to keep the rotated vectors as close as possible to the original ones More...
subroutine, public	make_basis_simple (vmatrix, ncol)
	given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice, only for cases where S==1) More...
subroutine, public	calculate_orthonormality (orthonormality, mo_array, matrix_s)
	... More...
subroutine, public	calculate_magnitude (mo_array, mo_mag_min, mo_mag_max)
	... More...
subroutine, public	make_mo_eig (mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env)
	Calculate KS eigenvalues starting from OF MOS. More...

Detailed Description

collects routines that perform operations directly related to MOs

Note

first version : most routines imported

Author

Joost VandeVondele (2003-08)

Function/Subroutine Documentation

make_basis_sm()

subroutine, public qs_mo_methods::make_basis_sm	(	type(cp_fm_type), intent(in)	vmatrix,
		integer, intent(in)	ncol,
		type(dbcsr_type), pointer	matrix_s
	)

returns an S-orthonormal basis v (v^T S v ==1)

Parameters

vmatrix	...
ncol	...
matrix_s	...

History

03.2006 created [Joost VandeVondele]

Definition at line 86 of file qs_mo_methods.F.

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make_basis_cholesky()

subroutine, public qs_mo_methods::make_basis_cholesky	(	type(cp_fm_type), intent(in)	vmatrix,
		integer, intent(in)	ncol,
		type(cp_fm_type), intent(in)	ortho
	)

return a set of S orthonormal vectors (C^T S C == 1) where the cholesky decomposed form of S is passed as an argument

Parameters

vmatrix	...
ncol	...
ortho	cholesky decomposed S matrix

History

03.2006 created [Joost VandeVondele]

Note

if the cholesky decomposed S matrix is not available use make_basis_sm since this is much faster than computing the cholesky decomposition of S

Definition at line 246 of file qs_mo_methods.F.

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make_basis_lowdin()

subroutine, public qs_mo_methods::make_basis_lowdin	(	type(cp_fm_type), intent(in)	vmatrix,
		integer, intent(in)	ncol,
		type(dbcsr_type)	matrix_s
	)

return a set of S orthonormal vectors (C^T S C == 1) where a Loedwin transformation is applied to keep the rotated vectors as close as possible to the original ones

Parameters

vmatrix	...
ncol	...
matrix_s	...

Definition at line 297 of file qs_mo_methods.F.

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make_basis_simple()

subroutine, public qs_mo_methods::make_basis_simple	(	type(cp_fm_type), intent(in)	vmatrix,
		integer, intent(in)	ncol
	)

given a set of vectors, return an orthogonal (C^T C == 1) set spanning the same space (notice, only for cases where S==1)

Parameters

vmatrix	...
ncol	...

History

03.2006 created [Joost VandeVondele]

Definition at line 351 of file qs_mo_methods.F.

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calculate_orthonormality()

subroutine, public qs_mo_methods::calculate_orthonormality	(	real(kind=dp)	orthonormality,
		type(mo_set_type), dimension(:), intent(in)	mo_array,
		type(dbcsr_type), optional, pointer	matrix_s
	)

...

Parameters

orthonormality	...
mo_array	...
matrix_s	...

Definition at line 684 of file qs_mo_methods.F.

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calculate_magnitude()

subroutine, public qs_mo_methods::calculate_magnitude	(	type(mo_set_type), dimension(:), intent(in)	mo_array,
		real(kind=dp)	mo_mag_min,
		real(kind=dp)	mo_mag_max
	)

...

Parameters

mo_array	...
mo_mag_min	...
mo_mag_max	...

Definition at line 763 of file qs_mo_methods.F.

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make_mo_eig()

subroutine, public qs_mo_methods::make_mo_eig	(	type(mo_set_type), dimension(:), intent(inout)	mos,
		integer, intent(in)	nspins,
		type(dbcsr_p_type), dimension(:), pointer	ks_rmpv,
		type(scf_control_type), pointer	scf_control,
		type(dbcsr_p_type), dimension(:), pointer	mo_derivs,
		type(admm_type), optional, pointer	admm_env
	)

Calculate KS eigenvalues starting from OF MOS.

Parameters

mos	...
nspins	...
ks_rmpv	...
scf_control	...
mo_derivs	...
admm_env	...

History

02.2013 moved from qs_scf_post_gpw

Definition at line 816 of file qs_mo_methods.F.

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