Calculate the operators p rxp and D needed in the optimization of the different contribution of the firs order response orbitals in a epr calculation. More...

Functions/Subroutines
subroutine, public	current_operators (current_env, qs_env)
	Calculate the first order hamiltonian applied to the ao and then apply them to the ground state orbitals, the h1_psi1 full matrices are then ready to solve the non-homogeneous linear equations that give the psi1 linear response orbitals.

subroutine, public	issc_operators (issc_env, qs_env, iatom)
	...

subroutine, public	polar_operators (qs_env)
	Calculate the dipole operator in the AO basis and its derivative wrt to MOs.

subroutine, public	polar_operators_berry (qs_env)
	Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.

subroutine, public	polar_operators_local (qs_env)
	Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.

subroutine, public	polar_operators_local_wannier (qs_env, dcdr_env)
	Calculate the dipole operator referenced at the Wannier centers in the MO basis.

real(dp) function, public	fac_vecp (a, b, c)
	...

integer function, public	ind_m2 (ii, iii)
	...

subroutine, public	set_vecp (i1, i2, i3)
	...

subroutine, public	set_vecp_rev (i1, i2, i3)
	...

subroutine, public	fm_scale_by_pbc_ac (matrix, ra, rc, cell, ixyz)
	scale a matrix as a_ij = a_ij * pbc(rc(:,j),ra(:,i))(ixyz)

Detailed Description

Calculate the operators p rxp and D needed in the optimization of the different contribution of the firs order response orbitals in a epr calculation.

Note: The interactions are considered only within the minimum image convention

History: created 07-2005 [MI]

Author: MI

Function/Subroutine Documentation

◆ current_operators()

subroutine, public qs_linres_op::current_operators	(	type(current_env_type)	current_env,
		type(qs_environment_type), pointer	qs_env
	)

Calculate the first order hamiltonian applied to the ao and then apply them to the ground state orbitals, the h1_psi1 full matrices are then ready to solve the non-homogeneous linear equations that give the psi1 linear response orbitals.

Parameters

current_env	...
qs_env	...

History: 07.2005 created [MI]

Author: MI

Note: For the operators rxp and D the h1 depends on the psi0 to which is applied, or better the center of charge of the psi0 is used to define the position operator The centers of the orbitals result form the orbital localization procedure that typically uses the berry phase operator to define the Wannier centers.

Definition at line 126 of file qs_linres_op.F.

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◆ issc_operators()

subroutine, public qs_linres_op::issc_operators	(	type(issc_env_type)	issc_env,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	iatom
	)

...

Parameters

issc_env	...
qs_env	...
iatom	...

‍debugging only here we build the dipole matrix... debugging the kernel...

‍for debugging only

Definition at line 451 of file qs_linres_op.F.

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◆ polar_operators()

subroutine, public qs_linres_op::polar_operators ( type(qs_environment_type), pointer qs_env )

Calculate the dipole operator in the AO basis and its derivative wrt to MOs.

Parameters

qs_env ...

Definition at line 649 of file qs_linres_op.F.

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◆ polar_operators_berry()

subroutine, public qs_linres_op::polar_operators_berry ( type(qs_environment_type), pointer qs_env )

Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.

Parameters

qs_env ...

History: 01.2013 created [SL] 06.2018 polar_env integrated into qs_env (MK)

Author: SL

Definition at line 688 of file qs_linres_op.F.

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◆ polar_operators_local()

subroutine, public qs_linres_op::polar_operators_local ( type(qs_environment_type), pointer qs_env )

Calculate the Berry phase operator in the AO basis and then the derivative of the Berry phase operator with respect to the ground state wave function (see paper Putrino et al., JCP, 13, 7102) for the AOs; afterwards multiply with the ground state MO coefficients.

Parameters

qs_env ...

History: 01.2013 created [SL] 06.2018 polar_env integrated into qs_env (MK)

Author: SL

Definition at line 958 of file qs_linres_op.F.

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◆ polar_operators_local_wannier()

subroutine, public qs_linres_op::polar_operators_local_wannier	(	type(qs_environment_type), pointer	qs_env,
		type(dcdr_env_type)	dcdr_env
	)

Calculate the dipole operator referenced at the Wannier centers in the MO basis.

Parameters

qs_env	...
dcdr_env	...

History: 01.2013 created [SL] 06.2018 polar_env integrated into qs_env (MK)

Authors: Ravi Kumar Rangsiman Ketkaew

Definition at line 1028 of file qs_linres_op.F.

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◆ fac_vecp()

real(dp) function, public qs_linres_op::fac_vecp	(	integer	a,
		integer	b,
		integer	c
	)

...

Parameters

a	...
b	...
c	...

Returns: ...

Definition at line 1270 of file qs_linres_op.F.

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◆ ind_m2()

integer function, public qs_linres_op::ind_m2	(	integer	ii,
		integer	iii
	)

...

Parameters

ii	...
iii	...

Returns: ...

Definition at line 1291 of file qs_linres_op.F.

◆ set_vecp()

subroutine, public qs_linres_op::set_vecp	(	integer, intent(in)	i1,
		integer, intent(out)	i2,
		integer, intent(out)	i3
	)

...

Parameters

i1	...
i2	...
i3	...

Definition at line 1319 of file qs_linres_op.F.

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◆ set_vecp_rev()

subroutine, public qs_linres_op::set_vecp_rev	(	integer, intent(in)	i1,
		integer, intent(in)	i2,
		integer, intent(out)	i3
	)

...

Parameters

i1	...
i2	...
i3	...

Definition at line 1343 of file qs_linres_op.F.

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◆ fm_scale_by_pbc_ac()

subroutine, public qs_linres_op::fm_scale_by_pbc_ac	(	type(cp_fm_type), intent(in)	matrix,
		real(kind=dp), dimension(:, :), intent(in)	ra,
		real(kind=dp), dimension(:, :), intent(in)	rc,
		type(cell_type), pointer	cell,
		integer, intent(in)	ixyz
	)

scale a matrix as a_ij = a_ij * pbc(rc(:,j),ra(:,i))(ixyz)

Parameters

matrix	...
ra	...
rc	...
cell	...
ixyz	...

Author: vw

Definition at line 1368 of file qs_linres_op.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ current_operators()

◆ issc_operators()

◆ polar_operators()

◆ polar_operators_berry()

◆ polar_operators_local()

◆ polar_operators_local_wannier()

◆ fac_vecp()

◆ ind_m2()

◆ set_vecp()

◆ set_vecp_rev()

◆ fm_scale_by_pbc_ac()