scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Added new easy_gw algorithm

This commit is contained in:
Paolo Umari 2021-09-09 07:50:22 +02:00
parent 39dbe88f52
commit a329997274
1 changed files with 38 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

38
Modules/wannier_gw.f90
View File

@ -328,6 +328,44 @@ MODULE wannier_gw
REAL(KIND=DP) :: no_GW_cg_threshold ! Convergence threshold for conj. grad. calculation of (1-vP) operator
COMPLEX(KIND=DP), ALLOCATABLE :: ewvc(:,:,:)
! JDE
LOGICAL :: l_easy
!!if true calculate GW with the EASY strategy , default: false
LOGICAL :: l_easy_lanczos_g
!if true useus Lanczos for EASY strategy instead of DFPT for G, default: true
INTEGER :: easy_grid_type
!!0= maximum point,1= equally spaced points
INTEGER :: easy_grid_param(5)
!!only for easy_grid_type==1:
!![1-3], offset along x,y,z,
!![4] spacing separation
!!default: [0,0,0,4]
INTEGER :: easy_average_type
!!method used
!!0 weighted sums, 1 simple sums
REAL(kind=DP) :: easy_psi_thrs
!!threshold on absolute values of the wavefunction for easy_grid_type==1 (default 0.)
LOGICAL :: l_easy_update_basis_w
!!if .true. the Lanczos basis for W is updated at each iterative step for W, default: .false.
LOGICAL :: l_easy_dielectric_constant
!!if .true. calculte the dielectric constan, default: .false.
REAL(kind=DP) :: easy_w_update_alpha
!!factor for decremeting force in SD algorithm, default: 0.1
REAL(kind=DP) :: easy_w_update_lanczos
!!threshold for updating lanczos chain in W, default: 0.5
REAL(kind=DP) :: easy_w_thrs
!!threshold for W convergenze, default 1d-20
INTEGER :: easy_split_calc_n
!!number of concurrent easy calcuation, default 1
INTEGER :: easy_split_calc_i
!!progressive number of actual concurrent easy calcuation, default 1
LOGICAL :: l_easy_w_disk
!!if true read w from disk
INTEGER :: s_first_spin
!!if different from 0, first KS spin state for calculatin s vectors
!!otherwise 1
INTEGER :: s_last_spin
!!if different from 0, last KS spin state for calculatin s vectors
!!otherwise nspin
INTERFACE free_memory