Commit 3f9d75cd authored by Gregor Michalicek's avatar Gregor Michalicek

Add an own routine in which all these Wannier parameters are initialized to default values

parent 30540cb7
......@@ -13,6 +13,7 @@
USE m_judft
USE m_juDFT_init
USE m_types
USE m_init_wannier_defaults
USE m_rinpXML
USE m_postprocessInput
USE m_dimens
......@@ -139,6 +140,8 @@
ENDIF
ENDIF
CALL initWannierDefaults(wann)
input%minDistance = 0.0
kpts%ntet = 1
kpts%numSpecialPoints = 1
......
......@@ -97,4 +97,5 @@ wannier/wann_plot_od_vac.F
wannier/bs_comfort.F
)
set(fleur_F90 ${fleur_F90}
wannier/init_wannier_defaults.f90
)
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE m_init_wannier_defaults
CONTAINS
SUBROUTINE initWannierDefaults(wann)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! This subroutine sets most of the attributes of the t_wann
!!! type to standard values.
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
USE m_types
IMPLICIT NONE
TYPE(t_wann), INTENT(INOUT) :: wann
wann%wan90version = 2 ! Set the standard to Wannier90-1.2
wann%oc_num_orbs = 0
! integer,allocatable :: oc_orbs(:)
wann%l_unformatted = .FALSE.
wann%l_oc_f = .FALSE.
wann%l_ndegen = .FALSE.
wann%l_orbitalmom = .FALSE.
wann%l_orbcomp = .FALSE.
wann%l_orbcomprs = .FALSE.
wann%l_denmat = .FALSE.
wann%l_perturbrs = .FALSE.
wann%l_perturb = .FALSE.
wann%l_nedrho = .FALSE.
wann%l_anglmomrs = .FALSE.
wann%l_anglmom = .FALSE.
wann%l_spindisp = .FALSE.
wann%l_spindisprs = .FALSE.
wann%l_socspicom = .FALSE.
wann%l_socspicomrs = .FALSE.
wann%l_offdiposoprs = .FALSE.
wann%l_offdiposop = .FALSE.
wann%l_torque = .FALSE.
wann%l_torquers = .FALSE.
wann%l_atomlist = .FALSE.
wann%atomlist_num = 0 ! has to be initialize to atoms%nat or something smaller at some point
! integer,allocatable :: atomlist(:)
wann%l_berry = .FALSE.
wann%l_perpmagrs = .FALSE.
wann%l_perpmag = .FALSE.
wann%l_perpmagat = .FALSE.
wann%l_perpmagatrs = .FALSE.
wann%l_socmatrs = .FALSE.
wann%l_socmat = .FALSE.
wann%l_soctomom = .FALSE.
wann%l_kptsreduc2 = .FALSE.
wann%l_nablapaulirs = .FALSE.
wann%l_nablars = .FALSE.
wann%l_surfcurr = .FALSE.
wann%l_updown = .FALSE.
wann%l_ahe = .FALSE.
wann%l_she = .FALSE.
wann%l_rmat = .FALSE.
wann%l_nabla = .FALSE.
wann%l_socodi = .FALSE.
wann%l_pauli = .FALSE.
wann%l_pauliat = .FALSE.
wann%l_potmat = .FALSE.
wann%l_projgen = .FALSE.
wann%l_plot_symm = .FALSE.
wann%l_socmmn0 = .FALSE.
wann%l_bzsym = .FALSE.
wann%l_hopping = .FALSE.
wann%l_kptsreduc = .FALSE.
wann%l_prepwan90 = .FALSE.
wann%l_plot_umdat = .FALSE.
wann%l_wann_plot = .FALSE.
wann%l_bynumber = .FALSE.
wann%l_stopopt = .FALSE.
wann%l_matrixmmn = .FALSE.
wann%l_matrixamn = .FALSE.
wann%l_projmethod = .FALSE.
wann%l_wannierize = .FALSE.
wann%l_plotw90 = .FALSE.
wann%l_byindex = .FALSE.
wann%l_byenergy = .FALSE.
wann%l_proj_plot = .FALSE.
wann%l_bestproj = .FALSE.
wann%l_ikptstart = .FALSE.
wann%l_lapw = .FALSE.
wann%l_plot_lapw = .FALSE.
wann%l_fermi = .FALSE.
wann%l_dipole = .FALSE.
wann%l_dipole2 = .FALSE.
wann%l_dipole3 = .FALSE.
wann%l_mmn0 = .FALSE.
wann%l_mmn0at = .FALSE.
wann%l_manyfiles = .FALSE.
wann%l_collectmanyfiles = .FALSE.
wann%l_ldauwan = .FALSE.
wann%l_lapw_kpts = .FALSE.
wann%l_lapw_gfleur = .FALSE.
wann%l_kpointgen = .FALSE.
wann%l_w90kpointgen = .FALSE.
wann%l_finishnocoplot = .FALSE.
wann%l_finishgwf = .FALSE.
wann%l_skipkov = .FALSE.
wann%l_matrixuHu = .FALSE.
wann%l_matrixuHu_dmi = .FALSE.
wann%ikptstart = 1
wann%band_min(1:2) = -1
wann%band_max(1:2) = -1
wann%gfthick = 0
wann%gfcut = 0
wann%unigrid(6) = 0
wann%mhp(3) = 0
!---> gwf
wann%l_ms = .FALSE.
wann%l_sgwf = .FALSE.
wann%l_socgwf = .FALSE.
wann%l_gwf = .FALSE.
wann%l_bs_comf = .FALSE.
wann%l_exist = .FALSE.
wann%l_opened = .FALSE.
wann%l_cleverskip = .FALSE.
wann%l_dim(3) = .FALSE.
wann%scale_param = 0.0
wann%aux_latt_const = 0.0
wann%hdwf_t1 = 0.0
wann%hdwf_t2 = 0.0
wann%nparampts = 0
wann%fn_eig = ''
wann%param_file = ''
! REAL,ALLOCATABLE :: param_vec(:,:)
! REAL,ALLOCATABLE :: param_alpha(:,:)
! CHARACTER(LEN=20), ALLOCATABLE :: jobList(:)
END SUBROUTINE initWannierDefaults
END MODULE m_init_wannier_defaults
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment