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

Functions/Subroutines
subroutine, public	mao_initialization (mao_coef, pmat, smat, eps1, iolevel, iw)
	... More...

subroutine, public	mao_function (mao_coef, fval, qmat, smat, binv, reuse)
	... More...

subroutine, public	mao_function_gradient (mao_coef, fval, mao_grad, qmat, smat, binv, reuse)
	... More...

subroutine, public	mao_orthogonalization (mao_coef, smat)
	... More...

subroutine, public	mao_project_gradient (mao_coef, mao_grad, smat)
	... More...

real(kind=dp) function, public	mao_scalar_product (fmat1, fmat2)
	... More...

subroutine, public	calculate_p_gamma (pmat, ksmat, smat, kpoints, nmos, occ)
	Calculate the density matrix at the Gamma point. More...

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. More...

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. More...

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. More...

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 90 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 229 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 272 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 322 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 367 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 403 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 444 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 509 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 620 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 715 of file mao_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ mao_initialization()

◆ mao_function()

◆ mao_function_gradient()

◆ mao_orthogonalization()

◆ mao_project_gradient()

◆ mao_scalar_product()

◆ calculate_p_gamma()

◆ mao_reference_basis()

◆ mao_basis_analysis()

◆ mao_build_q()