Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system of equations that needs to be solved for the perturbation. More...

Data Fields
logical	orthogonal_orbitals

type(qs_kpp1_env_type), pointer	kpp1_env => NULL()

type(dbcsr_p_type), dimension(:), pointer	kpp1 => NULL()

type(dbcsr_p_type), dimension(:), pointer	kpp1_admm => NULL()

type(dbcsr_p_type), dimension(:), pointer	p1 => NULL()

type(dbcsr_p_type), dimension(:), pointer	p1_admm => NULL()

type(dbcsr_p_type), dimension(:), pointer	w1 => NULL()

type(cp_fm_type), dimension(:), pointer	m_epsilon => NULL()

type(cp_fm_type), dimension(:), pointer	psi0d => NULL()

type(cp_fm_type), dimension(:), pointer	s_psi0 => NULL()

type(cp_fm_type), dimension(:), pointer	smo_inv => NULL()

type(qs_rho_type), pointer	rho1 => NULL()

type(qs_rho_type), pointer	rho1_xc => NULL()

type(qs_rho_type), pointer	rho1_admm => NULL()

integer, dimension(2)	n_mo

integer, dimension(2)	n_ao

type(hartree_local_type), pointer	hartree_local => NULL()

type(local_rho_type), pointer	local_rho_set => NULL()

type(local_rho_type), pointer	local_rho_set_admm => NULL()

type(cp_fm_type), dimension(:), pointer	ps_psi0 => NULL()

logical	new_preconditioner

type(preconditioner_type), dimension(:), pointer	preconditioner => NULL()

Detailed Description

Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system of equations that needs to be solved for the perturbation.

Parameters

orthogonal_orbitals	if the orbitals are orthogonal
kpp	1: the kpp1 matrix (make it temporary?)
kpp1_admm	collects the parts in auxiliary basis, they have to be added to kpp1 later
m_epsilon	minus epsilon: -<psi0d\|H_rho\|psi0d>
psi	0d: the dual basis of psi0: psi0 (psi0^T S psi0)^-1
S_psi	0: S times psi0, cached for performance reasons
Smo_inv	inverse of the mo overlap: (psi0^T S psi0)^-1
rho	1: the density rho1
rho	1: the soft density rho1 for gapw_xc
rho	1_admm: density rho1 in auxiliary basis (for ADMM)
n_mo	cached number of mo: n_mo(i)=qs_envc(i)nmo
n_ao	cached number of ao: n_ao(i)=qs_envc(i)nao

Note: for the moment no smearing of the orbitals.

Definition at line 58 of file qs_p_env_types.F.

Field Documentation

◆ orthogonal_orbitals

logical qs_p_env_types::qs_p_env_type::orthogonal_orbitals

Definition at line 59 of file qs_p_env_types.F.

◆ kpp1_env

type(qs_kpp1_env_type), pointer qs_p_env_types::qs_p_env_type::kpp1_env => NULL()

Definition at line 60 of file qs_p_env_types.F.

◆ kpp1

type(dbcsr_p_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::kpp1 => NULL()

Definition at line 61 of file qs_p_env_types.F.

◆ kpp1_admm

type(dbcsr_p_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::kpp1_admm => NULL()

Definition at line 62 of file qs_p_env_types.F.

◆ p1

type(dbcsr_p_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::p1 => NULL()

Definition at line 63 of file qs_p_env_types.F.

◆ p1_admm

type(dbcsr_p_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::p1_admm => NULL()

Definition at line 64 of file qs_p_env_types.F.

◆ w1

type(dbcsr_p_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::w1 => NULL()

Definition at line 65 of file qs_p_env_types.F.

◆ m_epsilon

type(cp_fm_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::m_epsilon => NULL()

Definition at line 66 of file qs_p_env_types.F.

◆ psi0d

type(cp_fm_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::psi0d => NULL()

Definition at line 67 of file qs_p_env_types.F.

◆ s_psi0

type(cp_fm_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::s_psi0 => NULL()

Definition at line 68 of file qs_p_env_types.F.

◆ smo_inv

type(cp_fm_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::smo_inv => NULL()

Definition at line 69 of file qs_p_env_types.F.

◆ rho1

type(qs_rho_type), pointer qs_p_env_types::qs_p_env_type::rho1 => NULL()

Definition at line 70 of file qs_p_env_types.F.

◆ rho1_xc

type(qs_rho_type), pointer qs_p_env_types::qs_p_env_type::rho1_xc => NULL()

Definition at line 71 of file qs_p_env_types.F.

◆ rho1_admm

type(qs_rho_type), pointer qs_p_env_types::qs_p_env_type::rho1_admm => NULL()

Definition at line 72 of file qs_p_env_types.F.

◆ n_mo

integer, dimension(2) qs_p_env_types::qs_p_env_type::n_mo

Definition at line 73 of file qs_p_env_types.F.

◆ n_ao

integer, dimension(2) qs_p_env_types::qs_p_env_type::n_ao

Definition at line 73 of file qs_p_env_types.F.

◆ hartree_local

type(hartree_local_type), pointer qs_p_env_types::qs_p_env_type::hartree_local => NULL()

Definition at line 76 of file qs_p_env_types.F.

◆ local_rho_set

type(local_rho_type), pointer qs_p_env_types::qs_p_env_type::local_rho_set => NULL()

Definition at line 77 of file qs_p_env_types.F.

◆ local_rho_set_admm

type(local_rho_type), pointer qs_p_env_types::qs_p_env_type::local_rho_set_admm => NULL()

Definition at line 78 of file qs_p_env_types.F.

◆ ps_psi0

type(cp_fm_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::ps_psi0 => NULL()

Definition at line 81 of file qs_p_env_types.F.

◆ new_preconditioner

logical qs_p_env_types::qs_p_env_type::new_preconditioner

Definition at line 84 of file qs_p_env_types.F.

◆ preconditioner

type(preconditioner_type), dimension(:), pointer qs_p_env_types::qs_p_env_type::preconditioner => NULL()

Definition at line 85 of file qs_p_env_types.F.

The documentation for this type was generated from the following file:

qs_p_env_types.F

Data Fields