qs_linres_op Module Reference

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. More...
subroutine, public	issc_operators (issc_env, qs_env, iatom)
	... More...
subroutine, public	polar_operators (qs_env)
	Calculate the dipole operator in the AO basis and its derivative wrt to MOs. More...
real(dp) function, public	fac_vecp (a, b, c)
	... More...
integer function, public	ind_m2 (ii, iii)
	... More...
subroutine, public	set_vecp (i1, i2, i3)
	... More...
subroutine, public	set_vecp_rev (i1, i2, i3)
	... More...
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) More...

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 115 of file qs_linres_op.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 440 of file qs_linres_op.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 638 of file qs_linres_op.F.

Here is the call graph for this function:

Here is the caller graph for this function:

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 1105 of file qs_linres_op.F.

Here is the caller graph for this function:

ind_m2()

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

...

Parameters

ii	...
iii	...

Returns

...

Definition at line 1126 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 1154 of file qs_linres_op.F.

Here is the caller graph for this function:

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 1178 of file qs_linres_op.F.

Here is the caller graph for this function:

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 1203 of file qs_linres_op.F.

Here is the call graph for this function:

Here is the caller graph for this function: