pexsi_types::lib_pexsi_env Type Reference

All PEXSI related data. More...

Data Fields
type(dbcsr_type)	dbcsr_template_matrix_sym = dbcsr_type()
type(dbcsr_type)	dbcsr_template_matrix_nonsym = dbcsr_type()
type(dbcsr_csr_type)	csr_mat_p = dbcsr_csr_type()
type(dbcsr_csr_type)	csr_mat_ks = dbcsr_csr_type()
type(dbcsr_csr_type)	csr_mat_s = dbcsr_csr_type()
type(dbcsr_csr_type)	csr_mat_e = dbcsr_csr_type()
type(dbcsr_csr_type)	csr_mat_f = dbcsr_csr_type()
type(cp_pexsi_options)	options = cp_pexsi_options()
real(kind=dp), dimension(:), pointer	kts => NULL()
type(dbcsr_p_type), dimension(:), pointer	matrix_w => NULL()
integer(kind=c_intptr_t)	plan = 0_C_INTPTR_T
integer	nspin = -1
integer	num_ranks_per_pole = -1
type(mp_comm_type)	mp_group = mp_comm_type()
type(dbcsr_type), dimension(:), pointer	max_ev_vector => NULL()
type(dbcsr_type)	csr_sparsity = dbcsr_type()
integer, dimension(2)	mp_dims = -1
logical	csr_screening = .FALSE.
logical	do_adaptive_tol_nel = .FALSE.
real(kind=dp)	adaptive_nel_alpha = -1.0_dp
real(kind=dp)	adaptive_nel_beta = -1.0_dp
real(kind=dp)	tol_nel_initial = -1.0_dp
real(kind=dp)	tol_nel_target = -1.0_dp

Detailed Description

All PEXSI related data.

Parameters

options	PEXSI options
plan	PEXSI plan
mp_group	message-passing group ID
mp_dims	dimensions of the MPI cartesian grid used for PEXSI
num_ranks_per_pole	number of MPI ranks per pole in PEXSI
kTS	entropic energy contribution
matrix_w	energy-weighted density matrix as needed for the forces
csr_mat	intermediate matrices in CSR format
dbcsr_template_matrix_sym	Symmetric template matrix fixing DBCSR sparsity pattern
dbcsr_template_matrix_nonsym	Nonsymmetric template matrix fixing DBCSR sparsity pattern
csr_sparsity	DBCSR matrix defining CSR sparsity
csr_screening	whether distance screening should be applied to CSR matrices
max_ev_vector	eigenvector corresponding to the largest energy eigenvalue, returned by the Arnoldi method used to determine the spectral radius deltaE
nspin	number of spins
do_adaptive_tol_nel	Whether or not to use adaptive threshold for PEXSI convergence
adaptive_nel_alpha	constants for adaptive thresholding
adaptive_nel_beta	...
tol_nel_initial	Initial convergence threshold (in number of electrons)
tol_nel_target	Target convergence threshold (in number of electrons)

History

11.2014 created [Patrick Seewald]

Author

Patrick Seewald

Definition at line 87 of file pexsi_types.F.

Field Documentation

dbcsr_template_matrix_sym

type(dbcsr_type) pexsi_types::lib_pexsi_env::dbcsr_template_matrix_sym = dbcsr_type()

Definition at line 88 of file pexsi_types.F.

dbcsr_template_matrix_nonsym

type(dbcsr_type) pexsi_types::lib_pexsi_env::dbcsr_template_matrix_nonsym = dbcsr_type()

Definition at line 88 of file pexsi_types.F.

csr_mat_p

type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_p = dbcsr_csr_type()

Definition at line 90 of file pexsi_types.F.

csr_mat_ks

type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_ks = dbcsr_csr_type()

Definition at line 90 of file pexsi_types.F.

csr_mat_s

type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_s = dbcsr_csr_type()

Definition at line 90 of file pexsi_types.F.

csr_mat_e

type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_e = dbcsr_csr_type()

Definition at line 90 of file pexsi_types.F.

csr_mat_f

type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_f = dbcsr_csr_type()

Definition at line 90 of file pexsi_types.F.

options

type(cp_pexsi_options) pexsi_types::lib_pexsi_env::options = cp_pexsi_options()

Definition at line 96 of file pexsi_types.F.

kts

real(kind=dp), dimension(:), pointer pexsi_types::lib_pexsi_env::kts => NULL()

Definition at line 98 of file pexsi_types.F.

matrix_w

type(dbcsr_p_type), dimension(:), pointer pexsi_types::lib_pexsi_env::matrix_w => NULL()

Definition at line 99 of file pexsi_types.F.

plan

integer(kind=c_intptr_t) pexsi_types::lib_pexsi_env::plan = 0_C_INTPTR_T

Definition at line 101 of file pexsi_types.F.

nspin

integer pexsi_types::lib_pexsi_env::nspin = -1

Definition at line 102 of file pexsi_types.F.

num_ranks_per_pole

integer pexsi_types::lib_pexsi_env::num_ranks_per_pole = -1

Definition at line 102 of file pexsi_types.F.

mp_group

type(mp_comm_type) pexsi_types::lib_pexsi_env::mp_group = mp_comm_type()

Definition at line 103 of file pexsi_types.F.

max_ev_vector

type(dbcsr_type), dimension(:), pointer pexsi_types::lib_pexsi_env::max_ev_vector => NULL()

Definition at line 104 of file pexsi_types.F.

csr_sparsity

type(dbcsr_type) pexsi_types::lib_pexsi_env::csr_sparsity = dbcsr_type()

Definition at line 106 of file pexsi_types.F.

mp_dims

integer, dimension(2) pexsi_types::lib_pexsi_env::mp_dims = -1

Definition at line 107 of file pexsi_types.F.

csr_screening

logical pexsi_types::lib_pexsi_env::csr_screening = .FALSE.

Definition at line 109 of file pexsi_types.F.

do_adaptive_tol_nel

logical pexsi_types::lib_pexsi_env::do_adaptive_tol_nel = .FALSE.

Definition at line 109 of file pexsi_types.F.

adaptive_nel_alpha

real(kind=dp) pexsi_types::lib_pexsi_env::adaptive_nel_alpha = -1.0_dp

Definition at line 110 of file pexsi_types.F.

adaptive_nel_beta

real(kind=dp) pexsi_types::lib_pexsi_env::adaptive_nel_beta = -1.0_dp

Definition at line 110 of file pexsi_types.F.

tol_nel_initial

real(kind=dp) pexsi_types::lib_pexsi_env::tol_nel_initial = -1.0_dp

Definition at line 110 of file pexsi_types.F.

tol_nel_target

real(kind=dp) pexsi_types::lib_pexsi_env::tol_nel_target = -1.0_dp

Definition at line 110 of file pexsi_types.F.

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

• pexsi_types.F