electrons
Describes the electrons. For the moment, only the number of alpha and beta electrons are provided by this module.
Assumptions
elec_num
>= 0elec_alpha_num
>= 0elec_beta_num
>= 0
EZFIO parameters
- elec_alpha_num
Numbers of electrons alpha (“up”)
- elec_beta_num
Numbers of electrons beta (“down”)
- elec_num
Numbers total of electrons (alpha + beta)
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
Providers
- elec_num
File :
electrons/electrons.irp.f
integer :: elec_num integer, allocatable :: elec_num_tab (2)
Numbers of alpha (“up”) , beta (“down”) and total electrons
Needs:
elec_alpha_num
elec_beta_num
ezfio_filename
Needed by:
diagonal_h_matrix_on_psi_det
psi_det_hii
- elec_num_tab
File :
electrons/electrons.irp.f
integer :: elec_num integer, allocatable :: elec_num_tab (2)
Numbers of alpha (“up”) , beta (“down”) and total electrons
Needs:
elec_alpha_num
elec_beta_num
ezfio_filename
Needed by:
diagonal_h_matrix_on_psi_det
psi_det_hii