ep_types::ep_env_type Struct Reference

environement for an ep calculation More...

Collaboration diagram for ep_types::ep_env_type:

List of all members.

Private Attributes
INTEGER	id_nr
INTEGER	ref_count
INTEGER	f_env_id
INTEGER	nspins
INTEGER	nat
INTEGER	nmol
INTEGER	nat_per_mol
TYPE(global_environment_type), pointer	globenv
TYPE(section_vals_type), pointer	root_section
TYPE(cp_para_env_type), pointer	para_env
TYPE(section_vals_type), pointer	input
TYPE(replica_env_type), pointer	mol_envs
TYPE(qs_p_projection_p_type), dimension(:), pointer	sub_proj
TYPE(qs_environment_type), pointer	main_qs_env
TYPE(qs_p_env_type), pointer	main_p_env
TYPE(qs_p_env_type), pointer	sub_p_env
TYPE(cp_fm_p_type), dimension(:), pointer	m_pi_Hrho_psi0d
TYPE(cp_fm_p_type), dimension(:), pointer	psi1
TYPE(preconditioner_p_type), dimension(:), pointer	precond
INTEGER, dimension(:), pointer	sub_nmo
INTEGER, dimension(:), pointer	sub_nao
INTEGER, dimension(:), pointer	full_nmo
INTEGER, dimension(:), pointer	full_nao
INTEGER, dimension(:), pointer	at2sub
TYPE(ep_energy_type)	energy
TYPE(ep_force_type), pointer	force
TYPE(cp_2d_r_p_type), dimension(:), pointer	base_C0

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Detailed Description

environement for an ep calculation

Parameters:

id_nr	identification number (unique)
ref_count	reference count (see doc/ReferenceCounting.html)
mol_envs	qs_envs that represent the pieces of the full system handled by a replica_env
sub_proj	projection from the full system to the pieces
main_qs_env	qs_env of the full system
main_p_env	perturbation environment for the full system
sub_p_env	perturbation environement for the molecular subsystem
m_pi_Hrho_psi	0d: the rhs of the linear system to solve for the perturbation ( - pi Hrho psi0d )
nspins	number of spins
nmol	number of molecules replicas in mol_envs
nat	number of atoms (in main_qs_env)
nat_per_mol	number of atoms in each mol
sub_nao	number of atom orbitals in the mol_env
sub_nmo	number of molecular orbitals in the mol_env
full_nao	number of atom orbitals in main_qs_env
full_nmo	number of molecular orbitals in main_qs_env
at	2sub: which molecule owns each atom
para_env	the global parallel environment for the ep calculation
input	the input for the ep calculation
globenv	global environment for the main_qs
energy	the energy of the last configuration evaluated
local_H_full	diagonal elements of the KohnSham matrix
local_matrix_w	matrix_w for the intra forces

History

11.2002 created [fawzi]

Author:

Fawzi Mohamed

Definition at line 110 of file ep_types.f90.

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Member Data Documentation

INTEGER,dimension(:),pointer ep_types::ep_env_type::at2sub [private]

Definition at line 124 of file ep_types.f90.

TYPE(cp_2d_r_p_type),dimension(:),pointer ep_types::ep_env_type::base_C0 [private]

Definition at line 127 of file ep_types.f90.

TYPE(ep_energy_type) ep_types::ep_env_type::energy [private]

Definition at line 125 of file ep_types.f90.

INTEGER ep_types::ep_env_type::f_env_id [private]

Definition at line 111 of file ep_types.f90.

TYPE(ep_force_type),pointer ep_types::ep_env_type::force [private]

Definition at line 126 of file ep_types.f90.

INTEGER,dimension(:),pointer ep_types::ep_env_type::full_nao [private]

Definition at line 124 of file ep_types.f90.

INTEGER,dimension(:),pointer ep_types::ep_env_type::full_nmo [private]

Definition at line 124 of file ep_types.f90.

TYPE(global_environment_type),pointer ep_types::ep_env_type::globenv [private]

Definition at line 112 of file ep_types.f90.

INTEGER ep_types::ep_env_type::id_nr [private]

Definition at line 111 of file ep_types.f90.

TYPE(section_vals_type),pointer ep_types::ep_env_type::input [private]

Definition at line 115 of file ep_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer ep_types::ep_env_type::m_pi_Hrho_psi0d [private]

Definition at line 121 of file ep_types.f90.

TYPE(qs_p_env_type),pointer ep_types::ep_env_type::main_p_env [private]

Definition at line 120 of file ep_types.f90.

TYPE(qs_environment_type),pointer ep_types::ep_env_type::main_qs_env [private]

Definition at line 119 of file ep_types.f90.

TYPE(replica_env_type),pointer ep_types::ep_env_type::mol_envs [private]

Definition at line 116 of file ep_types.f90.

INTEGER ep_types::ep_env_type::nat [private]

Definition at line 111 of file ep_types.f90.

INTEGER ep_types::ep_env_type::nat_per_mol [private]

Definition at line 111 of file ep_types.f90.

INTEGER ep_types::ep_env_type::nmol [private]

Definition at line 111 of file ep_types.f90.

INTEGER ep_types::ep_env_type::nspins [private]

Definition at line 111 of file ep_types.f90.

TYPE(cp_para_env_type),pointer ep_types::ep_env_type::para_env [private]

Definition at line 114 of file ep_types.f90.

TYPE(preconditioner_p_type),dimension(:),pointer ep_types::ep_env_type::precond [private]

Definition at line 123 of file ep_types.f90.

TYPE(cp_fm_p_type),dimension(:),pointer ep_types::ep_env_type::psi1 [private]

Definition at line 122 of file ep_types.f90.

INTEGER ep_types::ep_env_type::ref_count [private]

Definition at line 111 of file ep_types.f90.

TYPE(section_vals_type),pointer ep_types::ep_env_type::root_section [private]

Definition at line 113 of file ep_types.f90.

INTEGER,dimension(:),pointer ep_types::ep_env_type::sub_nao [private]

Definition at line 124 of file ep_types.f90.

INTEGER,dimension(:),pointer ep_types::ep_env_type::sub_nmo [private]

Definition at line 124 of file ep_types.f90.

TYPE(qs_p_env_type),pointer ep_types::ep_env_type::sub_p_env [private]

Definition at line 120 of file ep_types.f90.

TYPE(qs_p_projection_p_type),dimension(:),pointer ep_types::ep_env_type::sub_proj [private]

Definition at line 117 of file ep_types.f90.

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

• ep_types.f90