mao_methods Module Reference

Calculate MAO's and analyze wavefunctions. More...

Functions/Subroutines
subroutine, public	mao_initialization (mao_coef, pmat, smat, eps1, iolevel, iw)
	...
subroutine, public	mao_function (mao_coef, fval, qmat, smat, binv, reuse)
	...
subroutine, public	mao_function_gradient (mao_coef, fval, mao_grad, qmat, smat, binv, reuse)
	...
subroutine, public	mao_preconditioner (mao_coef, mao_grad, qmat, smat)
	Preconditioner for MAO optimization (seems not to work, but left for further tests).
subroutine, public	mao_update_coef (mao_up, mao_coef, mao_grad, smat, alpha)
	...
subroutine, public	mao_orthogonalization (mao_coef, smat)
	...
subroutine, public	mao_project_gradient (mao_coef, mao_grad, smat)
	...
real(kind=dp) function, public	mao_scalar_product (fmat1, fmat2)
	...
subroutine, public	calculate_p_gamma (pmat, ksmat, smat, kpoints, nmos, occ)
	Calculate the density matrix at the Gamma point.
subroutine, public	mao_reference_basis (qs_env, mao_basis, mao_basis_set_list, orb_basis_set_list, iunit, print_basis)
	Define the MAO reference basis set.
subroutine, public	mao_basis_analysis (mao_coef, matrix_smm, mao_basis_set_list, particle_set, qs_kind_set, unit_nr, para_env)
	Analyze the MAO basis, projection on angular functions.
subroutine, public	mao_build_q (matrix_q, matrix_p, matrix_s, matrix_smm, matrix_smo, smm_list, electra, eps_filter, nimages, kpoints, matrix_ks, sab_orb)
	Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap.

Detailed Description

Calculate MAO's and analyze wavefunctions.

History

03.2016 created [JGH] 12.2016 split into four modules [JGH]

Author

JGH

Function/Subroutine Documentation

mao_initialization()

subroutine, public mao_methods::mao_initialization	(	type(dbcsr_type)	mao_coef,
		type(dbcsr_type)	pmat,
		type(dbcsr_type)	smat,
		real(kind=dp), intent(in)	eps1,
		integer, intent(in)	iolevel,
		integer, intent(in)	iw )

...

Parameters

mao_coef	...
pmat	...
smat	...
eps1	...
iolevel	...
iw	...

Definition at line 91 of file mao_methods.F.

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mao_function()

subroutine, public mao_methods::mao_function	(	type(dbcsr_type)	mao_coef,
		real(kind=dp), intent(out)	fval,
		type(dbcsr_type)	qmat,
		type(dbcsr_type)	smat,
		type(dbcsr_type)	binv,
		logical, intent(in)	reuse )

...

Parameters

mao_coef	...
fval	...
qmat	...
smat	...
binv	...
reuse	...

Definition at line 226 of file mao_methods.F.

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mao_function_gradient()

subroutine, public mao_methods::mao_function_gradient	(	type(dbcsr_type)	mao_coef,
		real(kind=dp), intent(out)	fval,
		type(dbcsr_type)	mao_grad,
		type(dbcsr_type)	qmat,
		type(dbcsr_type)	smat,
		type(dbcsr_type)	binv,
		logical, intent(in)	reuse )

...

Parameters

mao_coef	...
fval	...
mao_grad	...
qmat	...
smat	...
binv	...
reuse	...

Definition at line 269 of file mao_methods.F.

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mao_preconditioner()

subroutine, public mao_methods::mao_preconditioner	(	type(dbcsr_type)	mao_coef,
		type(dbcsr_type)	mao_grad,
		type(dbcsr_type)	qmat,
		type(dbcsr_type)	smat )

Preconditioner for MAO optimization (seems not to work, but left for further tests).

Parameters

mao_coef	...
mao_grad	...
qmat	...
smat	...

Definition at line 322 of file mao_methods.F.

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mao_update_coef()

subroutine, public mao_methods::mao_update_coef	(	type(dbcsr_type)	mao_up,
		type(dbcsr_type)	mao_coef,
		type(dbcsr_type)	mao_grad,
		type(dbcsr_type)	smat,
		real(kind=dp)	alpha )

...

Parameters

mao_up	...
mao_coef	...
mao_grad	...
smat	...
alpha	...

Definition at line 433 of file mao_methods.F.

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mao_orthogonalization()

subroutine, public mao_methods::mao_orthogonalization	(	type(dbcsr_type)	mao_coef,
		type(dbcsr_type)	smat )

...

Parameters

mao_coef	...
smat	...

Definition at line 496 of file mao_methods.F.

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mao_project_gradient()

subroutine, public mao_methods::mao_project_gradient	(	type(dbcsr_type)	mao_coef,
		type(dbcsr_type)	mao_grad,
		type(dbcsr_type)	smat )

...

Parameters

mao_coef	...
mao_grad	...
smat	...

Definition at line 541 of file mao_methods.F.

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mao_scalar_product()

real(kind=dp) function, public mao_methods::mao_scalar_product	(	type(dbcsr_type)	fmat1,
		type(dbcsr_type)	fmat2 )

...

Parameters

fmat1	...
fmat2	...

Returns

...

Definition at line 577 of file mao_methods.F.

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calculate_p_gamma()

subroutine, public mao_methods::calculate_p_gamma	(	type(dbcsr_type)	pmat,
		type(dbcsr_type)	ksmat,
		type(dbcsr_type)	smat,
		type(kpoint_type), pointer	kpoints,
		integer, intent(in)	nmos,
		real(kind=dp), intent(in)	occ )

Calculate the density matrix at the Gamma point.

Parameters

pmat	...
ksmat	...
smat	...
kpoints	Kpoint environment
nmos	Number of occupied orbitals
occ	Maximum occupation per orbital

History

04.2016 created [JGH]

Definition at line 617 of file mao_methods.F.

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mao_reference_basis()

subroutine, public mao_methods::mao_reference_basis	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	mao_basis,
		type(gto_basis_set_p_type), dimension(:), pointer	mao_basis_set_list,
		type(gto_basis_set_p_type), dimension(:), pointer	orb_basis_set_list,
		integer, intent(in), optional	iunit,
		logical, intent(in), optional	print_basis )

Define the MAO reference basis set.

Parameters

qs_env	...
mao_basis	...
mao_basis_set_list	...
orb_basis_set_list	...
iunit	...
print_basis	...

History

07.2016 created [JGH]

Definition at line 682 of file mao_methods.F.

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mao_basis_analysis()

subroutine, public mao_methods::mao_basis_analysis	(	type(dbcsr_p_type), dimension(:), pointer	mao_coef,
		type(dbcsr_p_type), dimension(:), pointer	matrix_smm,
		type(gto_basis_set_p_type), dimension(:), pointer	mao_basis_set_list,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	unit_nr,
		type(mp_para_env_type), pointer	para_env )

Analyze the MAO basis, projection on angular functions.

Parameters

mao_coef	...
matrix_smm	...
mao_basis_set_list	...
particle_set	...
qs_kind_set	...
unit_nr	...
para_env	...

History

07.2016 created [JGH]

Definition at line 793 of file mao_methods.F.

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mao_build_q()

subroutine, public mao_methods::mao_build_q	(	type(dbcsr_p_type), dimension(:), pointer	matrix_q,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_p,
		type(dbcsr_p_type), dimension(:, :), pointer	matrix_s,
		type(dbcsr_p_type), dimension(:), pointer	matrix_smm,
		type(dbcsr_p_type), dimension(:), pointer	matrix_smo,
		type(neighbor_list_set_p_type), dimension(:), pointer	smm_list,
		real(kind=dp), dimension(2), intent(out)	electra,
		real(kind=dp), intent(in)	eps_filter,
		integer, intent(in), optional	nimages,
		type(kpoint_type), optional, pointer	kpoints,
		type(dbcsr_p_type), dimension(:, :), optional, pointer	matrix_ks,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb )

Calculte the Q=APA(T) matrix, A=(MAO,ORB) overlap.

Parameters

matrix_q	...
matrix_p	...
matrix_s	...
matrix_smm	...
matrix_smo	...
smm_list	...
electra	...
eps_filter	...
nimages	...
kpoints	...
matrix_ks	...
sab_orb	...

History

08.2016 created [JGH]

Definition at line 888 of file mao_methods.F.

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