Line data Source code
1 : !--------------------------------------------------------------------------------
2 : ! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
3 : ! This file is part of FLEUR and available as free software under the conditions
4 : ! of the MIT license as expressed in the LICENSE file in more detail.
5 : !--------------------------------------------------------------------------------
6 :
7 : MODULE m_wann_postproc_setup2
8 : use m_juDFT
9 : #ifdef CPP_WANN
10 : CONTAINS
11 1 : SUBROUTINE wann_postproc_setup2(
12 1 : > natd,nkpts,kpoints,amat,bmat,
13 1 : > num,num_bands,ntype,neq,
14 2 : > zatom,taual,namat,seed,bkpts_filename)
15 : c******************************************************
16 : c Call the Wannier90 setup routine.
17 : c interface corresponding to wannier version 2.0
18 : c Purpose: get the file of nearest-neighbor kpoints
19 : c Frank Freimuth
20 : c******************************************************
21 : IMPLICIT NONE
22 :
23 : integer, intent(in) :: natd
24 : integer, intent(in) :: nkpts
25 : real, intent(in) :: kpoints(3,nkpts)
26 : real, intent(in) :: amat(3,3)
27 : real, intent(in) :: bmat(3,3)
28 : integer, intent(in) :: num(3)
29 : integer, intent(in) :: num_bands
30 : integer, intent(in) :: ntype
31 : integer, intent(in) :: neq(ntype)
32 : real, intent(in) :: zatom(ntype)
33 : real, intent(in) :: taual(:,:)
34 : character(len=2),intent(in) :: namat(0:103)
35 : character(len=*),intent(in) :: seed ! QPOINTS
36 : character(len=*),intent(in) :: bkpts_filename ! QPOINTS
37 :
38 : integer :: i,j,at
39 : character(len=50) :: seedname
40 : integer :: num_atoms
41 1 : character(len=2) :: atom_symbols(natd)
42 : logical :: gamma_only
43 : logical :: spinors
44 : integer,parameter :: num_nnmax=12
45 : integer :: nntot
46 1 : integer :: nnlist(nkpts,num_nnmax)
47 1 : integer :: nncell(3,nkpts,num_nnmax)
48 : integer :: num_bands2
49 : integer :: num_wann2
50 1 : real :: proj_site(3,num_bands)
51 1 : integer :: proj_l(num_bands)
52 1 : integer :: proj_m(num_bands)
53 1 : integer :: proj_radial(num_bands)
54 1 : real :: proj_z(3,num_bands)
55 1 : real :: proj_x(3,num_bands)
56 1 : real :: proj_zona(num_bands)
57 1 : integer :: exclude_bands(num_bands)
58 : integer :: nn,ikpt
59 1 : real :: pos(3,natd)
60 :
61 :
62 : ! Taken from wannier90-2.0/src/wannier_lib.F90
63 : interface
64 : subroutine wannier_setup(seed__name, mp_grid_loc, num_kpts_loc,
65 : + real_lattice_loc, recip_lattice_loc, kpt_latt_loc,
66 : + num_bands_tot, num_atoms_loc, atom_symbols_loc,
67 : + atoms_cart_loc, gamma_only_loc, spinors_loc, nntot_loc,
68 : + nnlist_loc, nncell_loc, num_bands_loc, num_wann_loc,
69 : + proj_site_loc, proj_l_loc, proj_m_loc, proj_radial_loc,
70 : + proj_z_loc, proj_x_loc, proj_zona_loc, exclude_bands_loc,
71 : + proj_s_loc,proj_s_qaxis_loc)
72 :
73 : implicit none
74 : integer, parameter :: dp = selected_real_kind(15,300)
75 : integer, parameter :: num_nnmax=12
76 : character(len=*), intent(in) :: seed__name
77 : integer, dimension(3), intent(in) :: mp_grid_loc
78 : integer, intent(in) :: num_kpts_loc
79 : real(kind=dp), dimension(3,3), intent(in) :: real_lattice_loc
80 : real(kind=dp), dimension(3,3), intent(in) :: recip_lattice_loc
81 : real(kind=dp), dimension(3,num_kpts_loc), intent(in) ::
82 : + kpt_latt_loc
83 : integer, intent(in) :: num_bands_tot
84 : integer, intent(in) :: num_atoms_loc
85 : character(len=*), dimension(num_atoms_loc), intent(in) ::
86 : + atom_symbols_loc
87 : real(kind=dp), dimension(3,num_atoms_loc), intent(in) ::
88 : + atoms_cart_loc
89 : logical, intent(in) :: gamma_only_loc
90 : logical, intent(in) :: spinors_loc
91 :
92 : integer, intent(out) :: nntot_loc
93 : integer, dimension(num_kpts_loc,num_nnmax), intent(out) ::
94 : + nnlist_loc
95 : integer,dimension(3,num_kpts_loc,num_nnmax), intent(out) ::
96 : + nncell_loc
97 : integer, intent(out) :: num_bands_loc
98 : integer, intent(out) :: num_wann_loc
99 : real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
100 : + proj_site_loc
101 : integer, dimension(num_bands_tot), intent(out) :: proj_l_loc
102 : integer, dimension(num_bands_tot), intent(out) :: proj_m_loc
103 : integer, dimension(num_bands_tot), intent(out) ::
104 : + proj_radial_loc
105 : real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
106 : + proj_z_loc
107 : real(kind=dp), dimension(3,num_bands_tot), intent(out) ::
108 : + proj_x_loc
109 : real(kind=dp), dimension(num_bands_tot), intent(out) ::
110 : + proj_zona_loc
111 : integer, dimension(num_bands_tot), intent(out) ::
112 : + exclude_bands_loc
113 : integer, dimension(num_bands_tot), optional, intent(out) ::
114 : + proj_s_loc
115 : real(kind=dp), dimension(3,num_bands_tot), optional,
116 : + intent(out) :: proj_s_qaxis_loc
117 : end subroutine wannier_setup
118 : end interface
119 :
120 1 : call timestart("wann_postproc_setup2")
121 :
122 3 : do j=1,natd
123 33 : pos(:,j)=matmul(amat(:,:),taual(:,j))
124 : enddo
125 :
126 : !seedname='WF1'
127 1 : seedname=seed
128 1 : gamma_only=.false.
129 1 : spinors=.false.
130 :
131 1 : num_atoms=0
132 2 : do i=1,ntype
133 1 : at=nint(zatom(i))
134 4 : do j=1,neq(i)
135 2 : num_atoms=num_atoms+1
136 3 : atom_symbols(num_atoms)=namat(at)
137 : enddo !j
138 : enddo !i
139 :
140 : c**********************************************************
141 : c Call Wannier90 routine for preparation.
142 : c**********************************************************
143 : call wannier_setup(
144 : > seedname,num,
145 : > nkpts,
146 : > transpose(amat),bmat,
147 : > kpoints,num_bands,
148 : > num_atoms,atom_symbols,pos,
149 : > gamma_only,spinors,
150 : > nntot,nnlist,nncell,num_bands2,
151 : > num_wann2,
152 : > proj_site,proj_l,proj_m,
153 : > proj_radial,proj_z,
154 1 : > proj_x,proj_zona,exclude_bands)
155 :
156 : c******************************************************
157 : c write bkpts
158 : c******************************************************
159 1 : open(202,file=bkpts_filename,form='formatted')
160 1 : write (202,'(i4)') nntot
161 9 : do ikpt=1,nkpts
162 73 : do nn=1,nntot
163 : write (202,'(2i6,3x,3i4)')
164 : c & ikpt,bpt(nn,ikpt),(gb(i,nn,ikpt),i=1,3)
165 72 : & ikpt,nnlist(ikpt,nn),(nncell(i,ikpt,nn),i=1,3)
166 : enddo
167 : enddo
168 1 : close(202)
169 :
170 :
171 1 : call timestop("wann_postproc_setup2")
172 1 : END SUBROUTINE wann_postproc_setup2
173 : #endif
174 : END MODULE m_wann_postproc_setup2
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