(git:c5411e0)
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All PEXSI related data. More...
Data Fields | |
type(dbcsr_type) | dbcsr_template_matrix_sym |
type(dbcsr_type) | dbcsr_template_matrix_nonsym |
type(dbcsr_csr_type) | csr_mat_p |
type(dbcsr_csr_type) | csr_mat_ks |
type(dbcsr_csr_type) | csr_mat_s |
type(dbcsr_csr_type) | csr_mat_e |
type(dbcsr_csr_type) | csr_mat_f |
type(cp_pexsi_options) | options |
real(kind=dp), dimension(:), pointer | kts => NULL() |
type(dbcsr_p_type), dimension(:), pointer | matrix_w => NULL() |
integer(kind=c_intptr_t) | plan |
integer | nspin |
integer | num_ranks_per_pole |
type(mp_comm_type) | mp_group |
type(dbcsr_type), dimension(:), pointer | max_ev_vector |
type(dbcsr_type) | csr_sparsity |
integer, dimension(2) | mp_dims |
logical | csr_screening |
logical | do_adaptive_tol_nel |
real(kind=dp) | adaptive_nel_alpha |
real(kind=dp) | adaptive_nel_beta |
real(kind=dp) | tol_nel_initial |
real(kind=dp) | tol_nel_target |
All PEXSI related data.
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) |
Definition at line 87 of file pexsi_types.F.
type(dbcsr_type) pexsi_types::lib_pexsi_env::dbcsr_template_matrix_sym |
Definition at line 88 of file pexsi_types.F.
type(dbcsr_type) pexsi_types::lib_pexsi_env::dbcsr_template_matrix_nonsym |
Definition at line 88 of file pexsi_types.F.
type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_p |
Definition at line 90 of file pexsi_types.F.
type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_ks |
Definition at line 90 of file pexsi_types.F.
type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_s |
Definition at line 90 of file pexsi_types.F.
type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_e |
Definition at line 90 of file pexsi_types.F.
type(dbcsr_csr_type) pexsi_types::lib_pexsi_env::csr_mat_f |
Definition at line 90 of file pexsi_types.F.
type(cp_pexsi_options) pexsi_types::lib_pexsi_env::options |
Definition at line 92 of file pexsi_types.F.
real(kind=dp), dimension(:), pointer pexsi_types::lib_pexsi_env::kts => NULL() |
Definition at line 93 of file pexsi_types.F.
type(dbcsr_p_type), dimension(:), pointer pexsi_types::lib_pexsi_env::matrix_w => NULL() |
Definition at line 94 of file pexsi_types.F.
integer(kind=c_intptr_t) pexsi_types::lib_pexsi_env::plan |
Definition at line 96 of file pexsi_types.F.
integer pexsi_types::lib_pexsi_env::nspin |
Definition at line 97 of file pexsi_types.F.
integer pexsi_types::lib_pexsi_env::num_ranks_per_pole |
Definition at line 97 of file pexsi_types.F.
type(mp_comm_type) pexsi_types::lib_pexsi_env::mp_group |
Definition at line 98 of file pexsi_types.F.
type(dbcsr_type), dimension(:), pointer pexsi_types::lib_pexsi_env::max_ev_vector |
Definition at line 99 of file pexsi_types.F.
type(dbcsr_type) pexsi_types::lib_pexsi_env::csr_sparsity |
Definition at line 101 of file pexsi_types.F.
integer, dimension(2) pexsi_types::lib_pexsi_env::mp_dims |
Definition at line 102 of file pexsi_types.F.
logical pexsi_types::lib_pexsi_env::csr_screening |
Definition at line 104 of file pexsi_types.F.
logical pexsi_types::lib_pexsi_env::do_adaptive_tol_nel |
Definition at line 104 of file pexsi_types.F.
real(kind=dp) pexsi_types::lib_pexsi_env::adaptive_nel_alpha |
Definition at line 105 of file pexsi_types.F.
real(kind=dp) pexsi_types::lib_pexsi_env::adaptive_nel_beta |
Definition at line 105 of file pexsi_types.F.
real(kind=dp) pexsi_types::lib_pexsi_env::tol_nel_initial |
Definition at line 105 of file pexsi_types.F.
real(kind=dp) pexsi_types::lib_pexsi_env::tol_nel_target |
Definition at line 105 of file pexsi_types.F.