hf_setup.F90 11.3 KB
Newer Older
1 2 3 4 5
!--------------------------------------------------------------------------------
! Copyright (c) 2016 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.
!--------------------------------------------------------------------------------
6

Daniel Wortmann's avatar
Daniel Wortmann committed
7
MODULE m_hf_setup
8

Daniel Wortmann's avatar
Daniel Wortmann committed
9
CONTAINS
10

Matthias Redies's avatar
Matthias Redies committed
11 12
   SUBROUTINE hf_setup(mpdata, hybinp, input, sym, kpts,  atoms, mpi, noco,nococonv, &
                       cell, oneD, results, jsp, enpara, &
13
                       hybdat, l_real, vr0, eig_irr)
Matthias Redies's avatar
Matthias Redies committed
14
      USE m_types
15
      USE m_constants
Matthias Redies's avatar
Matthias Redies committed
16 17
      USE m_eig66_io
      USE m_util
Matthias Redies's avatar
Matthias Redies committed
18
      USE m_intgrf
Matthias Redies's avatar
Matthias Redies committed
19
      USE m_checkolap
Matthias Redies's avatar
Matthias Redies committed
20
      USE m_hybrid_core
Matthias Redies's avatar
Matthias Redies committed
21
      USE m_gen_wavf
Daniel Wortmann's avatar
Daniel Wortmann committed
22
      use m_types_hybdat
Matthias Redies's avatar
Matthias Redies committed
23 24 25

      IMPLICIT NONE

26
      TYPE(t_mpdata), INTENT(inout)   :: mpdata
27
      TYPE(t_hybinp), INTENT(IN) :: hybinp
Matthias Redies's avatar
Matthias Redies committed
28 29 30 31
      TYPE(t_kpts), INTENT(IN)    :: kpts
      TYPE(t_atoms), INTENT(IN)    :: atoms
      TYPE(t_mpi), INTENT(IN)    :: mpi
      TYPE(t_noco), INTENT(IN)    :: noco
32
      TYPE(t_nococonv), INTENT(IN)    :: nococonv
Matthias Redies's avatar
Matthias Redies committed
33 34 35 36 37 38 39 40
      TYPE(t_cell), INTENT(IN)    :: cell
      TYPE(t_oneD), INTENT(IN)    :: oneD
      TYPE(t_input), INTENT(IN)    :: input
      TYPE(t_sym), INTENT(IN)    :: sym
      TYPE(t_enpara), INTENT(IN)    :: enpara
      TYPE(t_results), INTENT(INOUT) :: results
      TYPE(t_hybdat), INTENT(INOUT) :: hybdat

Matthias Redies's avatar
Matthias Redies committed
41
      INTEGER, INTENT(IN)    :: jsp
Matthias Redies's avatar
Matthias Redies committed
42 43 44
      REAL, INTENT(IN)    :: vr0(:, :, :)
      LOGICAL, INTENT(IN)    :: l_real

Matthias Redies's avatar
Matthias Redies committed
45
      REAL, ALLOCATABLE, INTENT(INOUT)   :: eig_irr(:, :)
Matthias Redies's avatar
Matthias Redies committed
46 47 48 49 50 51

      ! local type variables
      TYPE(t_lapw)             :: lapw

      ! local scalars
      INTEGER :: ok, nk, nrec1, i, j, ll, l1, l2, ng, itype, n, l, n1, n2, nn
Matthias Redies's avatar
Matthias Redies committed
52
      INTEGER :: nbasfcn, n_dim
53
      LOGICAL :: l_exist
Matthias Redies's avatar
Matthias Redies committed
54 55 56 57

      ! local arrays

      REAL, ALLOCATABLE :: basprod(:)
58
      INTEGER              :: degenerat(merge(input%neig*2,input%neig,noco%l_soc) + 1, kpts%nkpt)
59

60 61
      REAL :: zDebug_r(lapw_dim_nbasfcn,input%neig)
      COMPLEX :: zDebug_c(lapw_dim_nbasfcn,input%neig)
62

63
      IF (hybdat%l_calhf) THEN
Matthias Redies's avatar
Matthias Redies committed
64
         ! Preparations for HF and hybinp functional calculation
Matthias Redies's avatar
Matthias Redies committed
65
         CALL timestart("gen_bz and gen_wavf")
66

Matthias Redies's avatar
Matthias Redies committed
67 68 69 70 71
         if(.not. allocated(eig_irr)) then 
            allocate(eig_irr(input%neig, kpts%nkpt), stat=ok)
            IF (ok /= 0) call judft_error('eigen_hf: failure allocation eig_irr')
         endif
         eig_irr = 0.0
Matthias Redies's avatar
Matthias Redies committed
72

Matthias Redies's avatar
Matthias Redies committed
73
         if(allocated(hybdat%kveclo_eig)) deallocate(hybdat%kveclo_eig)
74
         allocate(hybdat%kveclo_eig(atoms%nlotot, kpts%nkpt), stat=ok)
75
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%kveclo_eig')
Matthias Redies's avatar
Matthias Redies committed
76
         hybdat%kveclo_eig = 0
Daniel Wortmann's avatar
Daniel Wortmann committed
77

78

Matthias Redies's avatar
Matthias Redies committed
79
         ! Reading the eig file
Matthias Redies's avatar
Matthias Redies committed
80
         call timestart("eig stuff")
Matthias Redies's avatar
Matthias Redies committed
81 82
         DO nk = 1, kpts%nkpt
            nrec1 = kpts%nkpt*(jsp - 1) + nk
83
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
84
            nbasfcn = MERGE(lapw%nv(1) + lapw%nv(2) + 2*atoms%nlotot, lapw%nv(1) + atoms%nlotot, noco%l_noco)
85

Matthias Redies's avatar
Matthias Redies committed
86
            eig_irr(:, nk) = results%eig(:, nk, jsp)
87
            hybdat%ne_eig(nk) = results%neig(nk, jsp)
Matthias Redies's avatar
Matthias Redies committed
88
         END DO
Matthias Redies's avatar
Matthias Redies committed
89
         call timestop("eig stuff")
Matthias Redies's avatar
Matthias Redies committed
90 91 92 93 94 95 96 97

         !determine degenerate states at each k-point
         !
         ! degenerat(i) =1  band i  is not degenerat ,
         ! degenerat(i) =j  band i  has j-1 degenart states ( i, i+1, ..., i+j)
         ! degenerat(i) =0  band i  is  degenerat, but is not the lowest band
         !                  of the group of degenerate states
         IF (mpi%irank == 0) THEN
98 99
            WRITE (oUnit, *)
            WRITE (oUnit, '(A)') "   k-point      |   number of occupied bands  |   maximal number of bands"
Matthias Redies's avatar
Matthias Redies committed
100 101
         END IF
         degenerat = 1
102
         hybdat%nobd(:,jsp) = 0
Matthias Redies's avatar
Matthias Redies committed
103
         DO nk = 1, kpts%nkpt
104 105
            DO i = 1, hybdat%ne_eig(nk)
               DO j = i + 1, hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
106 107 108 109
                  IF (ABS(results%eig(i, nk, jsp) - results%eig(j, nk, jsp)) < 1E-07) THEN !0.015
                     degenerat(i, nk) = degenerat(i, nk) + 1
                  END IF
               END DO
110 111
            END DO

112
            DO i = 1, hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
113 114
               IF ((degenerat(i, nk) /= 1) .OR. (degenerat(i, nk) /= 0)) degenerat(i + 1:i + degenerat(i, nk) - 1, nk) = 0
            END DO
115

Matthias Redies's avatar
Matthias Redies committed
116
            ! set the size of the exchange matrix in the space of the wavefunctions
117

118 119
            hybdat%nbands(nk) = hybinp%bands1
            IF (hybdat%nbands(nk) > hybdat%ne_eig(nk)) THEN
Matthias Redies's avatar
Matthias Redies committed
120
               IF (mpi%irank == 0) THEN
121
                  WRITE (*, *) ' maximum for hybdat%nbands is', hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
122
                  WRITE (*, *) ' increase energy window to obtain enough eigenvalues'
123
                  WRITE (*, *) ' set hybdat%nbands equal to hybdat%ne_eig'
Matthias Redies's avatar
Matthias Redies committed
124
               END IF
125
               hybdat%nbands(nk) = hybdat%ne_eig(nk)
126 127
            END IF

128 129 130
            DO i = hybdat%nbands(nk) - 1, 1, -1
               IF ((degenerat(i, nk) >= 1) .AND. (degenerat(i, nk) + i - 1 /= hybdat%nbands(nk))) THEN
                  hybdat%nbands(nk) = i + degenerat(i, nk) - 1
Matthias Redies's avatar
Matthias Redies committed
131 132 133
                  EXIT
               END IF
            END DO
134

135 136
            DO i = 1, hybdat%ne_eig(nk)
               IF (results%w_iks(i, nk, jsp) > 0.0) hybdat%nobd(nk,jsp) = hybdat%nobd(nk,jsp) + 1
Matthias Redies's avatar
Matthias Redies committed
137
            END DO
138

139
            IF (hybdat%nobd(nk,jsp) > hybdat%nbands(nk)) THEN
Matthias Redies's avatar
Matthias Redies committed
140
               WRITE (*, *) 'k-point: ', nk
141 142
               WRITE (*, *) 'number of bands:          ', hybdat%nbands(nk)
               WRITE (*, *) 'number of occupied bands: ', hybdat%nobd(nk,jsp)
Matthias Redies's avatar
Matthias Redies committed
143
               CALL judft_warn("More occupied bands than total no of bands!?")
144
               hybdat%nbands(nk) = hybdat%nobd(nk,jsp)
Matthias Redies's avatar
Matthias Redies committed
145 146
            END IF
         END DO
147

148
         ! spread hybdat%nobd from IBZ to whole BZ
Matthias Redies's avatar
Matthias Redies committed
149 150
         DO nk = 1, kpts%nkptf
            i = kpts%bkp(nk)
Matthias Redies's avatar
Matthias Redies committed
151
            hybdat%nbands(nk) = hybdat%nbands(i)
152
            hybdat%nobd(nk,jsp) = hybdat%nobd(i,jsp)
Matthias Redies's avatar
Matthias Redies committed
153
         END DO
154

Matthias Redies's avatar
Matthias Redies committed
155
         ! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
156
         CALL gen_wavf(kpts%nkpt, kpts, sym, atoms, enpara%el0(:, :, jsp), enpara%ello0(:, :, jsp), cell,  &
Matthias Redies's avatar
Matthias Redies committed
157
                       mpdata, hybinp, vr0, hybdat, noco, nococonv,oneD, mpi, input, jsp)
158

Matthias Redies's avatar
Matthias Redies committed
159
         ! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
160
         CALL corewf(atoms, jsp, input,  vr0, hybdat%lmaxcd, hybdat%maxindxc, mpi, &
Matthias Redies's avatar
Matthias Redies committed
161
                     hybdat%lmaxc, hybdat%nindxc, hybdat%core1, hybdat%core2, hybdat%eig_c)
162

Matthias Redies's avatar
Matthias Redies committed
163
         ! check olap between core-basis/core-valence/basis-basis
Matthias Redies's avatar
Matthias Redies committed
164
         CALL checkolap(atoms, hybdat, mpdata, hybinp, kpts%nkpt, kpts,  mpi, &
Matthias Redies's avatar
Matthias Redies committed
165
                        input, sym, noco, nococonv,oneD,cell, lapw, jsp)
Matthias Redies's avatar
Matthias Redies committed
166 167 168 169

         ! set up pointer pntgpt

         ! setup dimension of pntgpt
170
         IF(ALLOCATED(hybdat%pntgptd)) DEALLOCATE(hybdat%pntgptd) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
171 172 173
         ALLOCATE (hybdat%pntgptd(3))
         hybdat%pntgptd = 0
         DO nk = 1, kpts%nkptf
174
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
175
            do n_dim = 1,3
Matthias Redies's avatar
again  
Matthias Redies committed
176
               hybdat%pntgptd(n_dim) = MAXVAL([(ABS(lapw%gvec(n_dim,i,jsp)), i=1, lapw%nv(jsp)), hybdat%pntgptd(n_dim)])
Matthias Redies's avatar
Matthias Redies committed
177
            end do
Matthias Redies's avatar
Matthias Redies committed
178 179
         END DO

180
         IF(ALLOCATED(hybdat%pntgpt)) DEALLOCATE(hybdat%pntgpt) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
181 182
         ALLOCATE (hybdat%pntgpt(-hybdat%pntgptd(1):hybdat%pntgptd(1), -hybdat%pntgptd(2):hybdat%pntgptd(2), &
                                 -hybdat%pntgptd(3):hybdat%pntgptd(3), kpts%nkptf), stat=ok)
183
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation pntgpt')
Matthias Redies's avatar
Matthias Redies committed
184 185
         hybdat%pntgpt = 0
         DO nk = 1, kpts%nkptf
186
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
187
            DO i = 1, lapw%nv(jsp)
188
               hybdat%pntgpt(lapw%gvec(1,i,jsp), lapw%gvec(2,i,jsp), lapw%gvec(3,i,jsp), nk) = i
Matthias Redies's avatar
Matthias Redies committed
189
            END DO
190
         END DO
Matthias Redies's avatar
Matthias Redies committed
191

Matthias Redies's avatar
Matthias Redies committed
192
         allocate(basprod(atoms%jmtd), stat=ok, source=0.0)
193
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation basprod')
Matthias Redies's avatar
Matthias Redies committed
194
         IF(ALLOCATED(hybdat%prodm)) DEALLOCATE(hybdat%prodm)
195
         allocate(hybdat%prodm(maxval(mpdata%num_radbasfn), mpdata%max_indx_p_1, 0:maxval(hybinp%lcutm1), atoms%ntype), stat=ok)
196
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%prodm')
197

Matthias Redies's avatar
Matthias Redies committed
198
         hybdat%prodm = 0; mpdata%l1 = 0; mpdata%l2 = 0
199
         mpdata%n1 = 0; mpdata%n2 = 0
200
         IF(ALLOCATED(hybdat%nindxp1)) DEALLOCATE(hybdat%nindxp1) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
201
         ALLOCATE (hybdat%nindxp1(0:maxval(hybinp%lcutm1), atoms%ntype))
Matthias Redies's avatar
Matthias Redies committed
202
         hybdat%nindxp1 = 0
Matthias Redies's avatar
Matthias Redies committed
203 204 205 206

         !$OMP PARALLEL DO default(none) schedule(dynamic)&
         !$OMP private(itype, ng, l2, l1, n1, l, nn, n, basprod) &
         !$OMP shared(atoms, hybinp, mpdata, hybdat)
Matthias Redies's avatar
Matthias Redies committed
207 208
         DO itype = 1, atoms%ntype
            ng = atoms%jri(itype)
Matthias Redies's avatar
Matthias Redies committed
209
            DO l2 = 0, MIN(atoms%lmax(itype), hybinp%lcutwf(itype))
Matthias Redies's avatar
Matthias Redies committed
210
               DO l1 = 0, l2
Matthias Redies's avatar
Matthias Redies committed
211
                  IF (ABS(l1 - l2) <= hybinp%lcutm1(itype)) THEN
212 213
                     DO n2 = 1, mpdata%num_radfun_per_l(l2, itype)
                        nn = mpdata%num_radfun_per_l(l1, itype)
Matthias Redies's avatar
Matthias Redies committed
214 215 216 217 218 219
                        IF (l1 == l2) nn = n2
                        DO n1 = 1, nn
                           ! Calculate all basis-function hybdat%products to obtain
                           ! the overlaps with the hybdat%product-basis functions (hybdat%prodm)
                           basprod(:ng) = (hybdat%bas1(:ng, n1, l1, itype)*hybdat%bas1(:ng, n2, l2, itype) + &
                                           hybdat%bas2(:ng, n1, l1, itype)*hybdat%bas2(:ng, n2, l2, itype))/atoms%rmsh(:ng, itype)
Matthias Redies's avatar
Matthias Redies committed
220
                           DO l = ABS(l1 - l2), MIN(hybinp%lcutm1(itype), l1 + l2)
Matthias Redies's avatar
Matthias Redies committed
221 222 223
                              IF (MOD(l1 + l2 + l, 2) == 0) THEN
                                 hybdat%nindxp1(l, itype) = hybdat%nindxp1(l, itype) + 1
                                 n = hybdat%nindxp1(l, itype)
224 225 226 227 228 229
                                 mpdata%l1(n,l,itype) = l1
                                 mpdata%l2(n,l,itype) = l2
                                 mpdata%n1(n,l,itype) = n1
                                 mpdata%n2(n,l,itype) = n2
                                 DO i = 1, mpdata%num_radbasfn(l, itype)
                                    hybdat%prodm(i, n, l, itype) = intgrf(basprod(:ng)*mpdata%radbasfn_mt(:ng, i, l, itype), &
Matthias Redies's avatar
Matthias Redies committed
230
                                                                          atoms, itype, hybdat%gridf)
Matthias Redies's avatar
Matthias Redies committed
231 232 233
                                 END DO
                              END IF
                           END DO
234 235
                        END DO
                     END DO
Matthias Redies's avatar
Matthias Redies committed
236 237
                  END IF
               END DO
238 239
            END DO
         END DO
Matthias Redies's avatar
Matthias Redies committed
240
         !$OMP END PARALLEL DO
241
         deallocate(basprod)
Matthias Redies's avatar
Matthias Redies committed
242
         CALL timestop("gen_bz and gen_wavf")
243

244
      ELSE IF (hybinp%l_hybrid) THEN ! hybdat%l_calhf is false
Matthias Redies's avatar
Matthias Redies committed
245 246 247

         !DO nk = n_start,kpts%nkpt,n_stride
         DO nk = 1, kpts%nkpt, 1
248 249
            hybdat%ne_eig(nk) = results%neig(nk, jsp)
            hybdat%nobd(nk,jsp) = COUNT(results%w_iks(:hybdat%ne_eig(nk), nk, jsp) > 0.0)
Matthias Redies's avatar
Matthias Redies committed
250
         END DO
251

252
         hybdat%maxlmindx = MAXVAL([(SUM([(mpdata%num_radfun_per_l(l, itype)*(2*l + 1), l=0, atoms%lmax(itype))]), itype=1, atoms%ntype)])
253
         hybdat%nbands = MIN(hybinp%bands1, input%neig)
254

255
      ENDIF ! hybdat%l_calhf
256

Matthias Redies's avatar
Matthias Redies committed
257
   END SUBROUTINE hf_setup
Daniel Wortmann's avatar
Daniel Wortmann committed
258

Daniel Wortmann's avatar
Daniel Wortmann committed
259
END MODULE m_hf_setup