hf_setup.F90 12.3 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 15 16
      USE m_types
      USE m_eig66_io
      USE m_util
Matthias Redies's avatar
Matthias Redies committed
17
      USE m_intgrf
Matthias Redies's avatar
Matthias Redies committed
18
      USE m_checkolap
Matthias Redies's avatar
Matthias Redies committed
19
      USE m_hybrid_core
Matthias Redies's avatar
Matthias Redies committed
20
      USE m_gen_wavf
Daniel Wortmann's avatar
Daniel Wortmann committed
21
      use m_types_hybdat
Matthias Redies's avatar
Matthias Redies committed
22 23 24

      IMPLICIT NONE

25
      TYPE(t_mpdata), INTENT(inout)   :: mpdata
26
      TYPE(t_hybinp), INTENT(IN) :: hybinp
Matthias Redies's avatar
Matthias Redies committed
27 28 29 30
      TYPE(t_kpts), INTENT(IN)    :: kpts
      TYPE(t_atoms), INTENT(IN)    :: atoms
      TYPE(t_mpi), INTENT(IN)    :: mpi
      TYPE(t_noco), INTENT(IN)    :: noco
31
      TYPE(t_nococonv), INTENT(IN)    :: nococonv
Matthias Redies's avatar
Matthias Redies committed
32 33 34 35 36 37 38 39
      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
40
      INTEGER, INTENT(IN)    :: jsp
Matthias Redies's avatar
Matthias Redies committed
41 42 43
      REAL, INTENT(IN)    :: vr0(:, :, :)
      LOGICAL, INTENT(IN)    :: l_real

Matthias Redies's avatar
Matthias Redies committed
44
      REAL, ALLOCATABLE, INTENT(INOUT)   :: eig_irr(:, :)
Matthias Redies's avatar
Matthias Redies committed
45 46 47 48 49 50 51

      ! local type variables
      TYPE(t_lapw)             :: lapw
      TYPE(t_mat), ALLOCATABLE :: zmat(:)

      ! 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

67
         allocate(zmat(kpts%nkptf), stat=ok)
68
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation z_c')
69 70

         if(.not. allocated(eig_irr)) allocate(eig_irr(input%neig, kpts%nkpt), stat=ok)
71
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation eig_irr')
72
         eig_irr = 0
Matthias Redies's avatar
Matthias Redies committed
73

Matthias Redies's avatar
Matthias Redies committed
74
         if(allocated(hybdat%kveclo_eig)) deallocate(hybdat%kveclo_eig)
75
         allocate(hybdat%kveclo_eig(atoms%nlotot, kpts%nkpt), stat=ok)
76
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%kveclo_eig')
Matthias Redies's avatar
Matthias Redies committed
77
         hybdat%kveclo_eig = 0
Daniel Wortmann's avatar
Daniel Wortmann committed
78

79 80
         INQUIRE(file ="z",exist= l_exist)
         IF(l_exist) THEN
81 82
            IF (l_real) OPEN(unit=993,file='z',form='unformatted',access='direct',recl=lapw%dim_nbasfcn()*input%neig*8)
            IF (.NOT.l_real) OPEN(unit=993,file='z',form='unformatted',access='direct',recl=lapw%dim_nbasfcn()*input%neig*16)
83 84
         END IF

Matthias Redies's avatar
Matthias Redies committed
85 86 87
         ! Reading the eig file
         DO nk = 1, kpts%nkpt
            nrec1 = kpts%nkpt*(jsp - 1) + nk
88
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
89
            nbasfcn = MERGE(lapw%nv(1) + lapw%nv(2) + 2*atoms%nlotot, lapw%nv(1) + atoms%nlotot, noco%l_noco)
90
            CALL zMat(nk)%init(l_real, nbasfcn, merge(input%neig*2,input%neig,noco%l_soc))
Matthias Redies's avatar
Matthias Redies committed
91
            CALL read_eig(hybdat%eig_id, nk, jsp, zmat=zMat(nk))
92

93 94 95
            IF(l_exist.AND.zmat(1)%l_real) THEN
               READ(993,rec=nk) zDebug_r(:,:)
               zMat(nk)%data_r = 0.0
96
               zMat(nk)%data_r(:nbasfcn,:input%neig) = zDebug_r(:nbasfcn,:input%neig)
97 98 99 100
            END IF
            IF(l_exist.AND..NOT.zmat(1)%l_real) THEN
               READ(993,rec=nk) zDebug_c(:,:)
               zMat(nk)%data_c = 0.0
101
               zMat(nk)%data_c(:nbasfcn,:input%neig) = zDebug_c(:nbasfcn,:input%neig)
102 103
            END IF

Matthias Redies's avatar
Matthias Redies committed
104
            eig_irr(:, nk) = results%eig(:, nk, jsp)
105
            hybdat%ne_eig(nk) = results%neig(nk, jsp)
Matthias Redies's avatar
Matthias Redies committed
106
         END DO
107 108 109

         IF(l_exist) CLOSE(993)

Matthias Redies's avatar
Matthias Redies committed
110 111 112
         !Allocate further space
         DO nk = kpts%nkpt + 1, kpts%nkptf
            nbasfcn = zMat(kpts%bkp(nk))%matsize1
113
            CALL zMat(nk)%init(l_real, nbasfcn, merge(input%neig*2,input%neig,noco%l_soc))
Matthias Redies's avatar
Matthias Redies committed
114 115 116 117 118 119 120 121 122 123 124 125 126
         END DO

         !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
            WRITE (6, *)
            WRITE (6, '(A)') "   k-point      |   number of occupied bands  |   maximal number of bands"
         END IF
         degenerat = 1
127
         hybdat%nobd(:,jsp) = 0
Matthias Redies's avatar
Matthias Redies committed
128
         DO nk = 1, kpts%nkpt
129 130
            DO i = 1, hybdat%ne_eig(nk)
               DO j = i + 1, hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
131 132 133 134
                  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
135 136
            END DO

137
            DO i = 1, hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
138 139
               IF ((degenerat(i, nk) /= 1) .OR. (degenerat(i, nk) /= 0)) degenerat(i + 1:i + degenerat(i, nk) - 1, nk) = 0
            END DO
140

Matthias Redies's avatar
Matthias Redies committed
141
            ! set the size of the exchange matrix in the space of the wavefunctions
142

143 144
            hybdat%nbands(nk) = hybinp%bands1
            IF (hybdat%nbands(nk) > hybdat%ne_eig(nk)) THEN
Matthias Redies's avatar
Matthias Redies committed
145
               IF (mpi%irank == 0) THEN
146
                  WRITE (*, *) ' maximum for hybdat%nbands is', hybdat%ne_eig(nk)
Matthias Redies's avatar
Matthias Redies committed
147
                  WRITE (*, *) ' increase energy window to obtain enough eigenvalues'
148
                  WRITE (*, *) ' set hybdat%nbands equal to hybdat%ne_eig'
Matthias Redies's avatar
Matthias Redies committed
149
               END IF
150
               hybdat%nbands(nk) = hybdat%ne_eig(nk)
151 152
            END IF

153 154 155
            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
156 157 158
                  EXIT
               END IF
            END DO
159

160 161
            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
162
            END DO
163

164
            IF (hybdat%nobd(nk,jsp) > hybdat%nbands(nk)) THEN
Matthias Redies's avatar
Matthias Redies committed
165
               WRITE (*, *) 'k-point: ', nk
166 167
               WRITE (*, *) 'number of bands:          ', hybdat%nbands(nk)
               WRITE (*, *) 'number of occupied bands: ', hybdat%nobd(nk,jsp)
Matthias Redies's avatar
Matthias Redies committed
168
               CALL judft_warn("More occupied bands than total no of bands!?")
169
               hybdat%nbands(nk) = hybdat%nobd(nk,jsp)
Matthias Redies's avatar
Matthias Redies committed
170 171
            END IF
         END DO
172

173
         ! spread hybdat%nobd from IBZ to whole BZ
Matthias Redies's avatar
Matthias Redies committed
174 175
         DO nk = 1, kpts%nkptf
            i = kpts%bkp(nk)
Matthias Redies's avatar
Matthias Redies committed
176
            hybdat%nbands(nk) = hybdat%nbands(i)
177
            hybdat%nobd(nk,jsp) = hybdat%nobd(i,jsp)
Matthias Redies's avatar
Matthias Redies committed
178
         END DO
179

Matthias Redies's avatar
Matthias Redies committed
180
         ! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
181
         CALL gen_wavf(kpts%nkpt, kpts, sym, atoms, enpara%el0(:, :, jsp), enpara%ello0(:, :, jsp), cell,  &
182
                       mpdata, hybinp, vr0, hybdat, noco, nococonv,oneD, mpi, input, jsp, zmat)
183

Matthias Redies's avatar
Matthias Redies committed
184
         ! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
185
         CALL corewf(atoms, jsp, input,  vr0, hybdat%lmaxcd, hybdat%maxindxc, mpi, &
Matthias Redies's avatar
Matthias Redies committed
186
                     hybdat%lmaxc, hybdat%nindxc, hybdat%core1, hybdat%core2, hybdat%eig_c)
187

Matthias Redies's avatar
Matthias Redies committed
188
         ! check olap between core-basis/core-valence/basis-basis
Matthias Redies's avatar
Matthias Redies committed
189
         CALL checkolap(atoms, hybdat, mpdata, hybinp, kpts%nkpt, kpts,  mpi, &
Matthias Redies's avatar
Matthias Redies committed
190
                        input, sym, noco, nococonv,oneD,cell, lapw, jsp)
Matthias Redies's avatar
Matthias Redies committed
191 192 193 194

         ! set up pointer pntgpt

         ! setup dimension of pntgpt
195
         IF(ALLOCATED(hybdat%pntgptd)) DEALLOCATE(hybdat%pntgptd) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
196 197 198
         ALLOCATE (hybdat%pntgptd(3))
         hybdat%pntgptd = 0
         DO nk = 1, kpts%nkptf
199
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
200
            do n_dim = 1,3
Matthias Redies's avatar
again  
Matthias Redies committed
201
               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
202
            end do
Matthias Redies's avatar
Matthias Redies committed
203 204
         END DO

205
         IF(ALLOCATED(hybdat%pntgpt)) DEALLOCATE(hybdat%pntgpt) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
206 207
         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)
208
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation pntgpt')
Matthias Redies's avatar
Matthias Redies committed
209 210
         hybdat%pntgpt = 0
         DO nk = 1, kpts%nkptf
211
            CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
Matthias Redies's avatar
Matthias Redies committed
212
            DO i = 1, lapw%nv(jsp)
213
               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
214
            END DO
215
         END DO
Matthias Redies's avatar
Matthias Redies committed
216

217
         allocate(basprod(atoms%jmtd), stat=ok)
218
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation basprod')
Matthias Redies's avatar
Matthias Redies committed
219
         IF(ALLOCATED(hybdat%prodm)) DEALLOCATE(hybdat%prodm)
220
         allocate(hybdat%prodm(maxval(mpdata%num_radbasfn), mpdata%max_indx_p_1, 0:maxval(hybinp%lcutm1), atoms%ntype), stat=ok)
221
         IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%prodm')
222

223 224
         basprod = 0; hybdat%prodm = 0; mpdata%l1 = 0; mpdata%l2 = 0
         mpdata%n1 = 0; mpdata%n2 = 0
225
         IF(ALLOCATED(hybdat%nindxp1)) DEALLOCATE(hybdat%nindxp1) ! for spinpolarized systems
Matthias Redies's avatar
Matthias Redies committed
226
         ALLOCATE (hybdat%nindxp1(0:maxval(hybinp%lcutm1), atoms%ntype))
Matthias Redies's avatar
Matthias Redies committed
227 228 229
         hybdat%nindxp1 = 0
         DO itype = 1, atoms%ntype
            ng = atoms%jri(itype)
Matthias Redies's avatar
Matthias Redies committed
230
            DO l2 = 0, MIN(atoms%lmax(itype), hybinp%lcutwf(itype))
Matthias Redies's avatar
Matthias Redies committed
231 232
               ll = l2
               DO l1 = 0, ll
Matthias Redies's avatar
Matthias Redies committed
233
                  IF (ABS(l1 - l2) <= hybinp%lcutm1(itype)) THEN
234 235
                     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
236 237 238 239 240 241
                        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
242
                           DO l = ABS(l1 - l2), MIN(hybinp%lcutm1(itype), l1 + l2)
Matthias Redies's avatar
Matthias Redies committed
243 244 245
                              IF (MOD(l1 + l2 + l, 2) == 0) THEN
                                 hybdat%nindxp1(l, itype) = hybdat%nindxp1(l, itype) + 1
                                 n = hybdat%nindxp1(l, itype)
246 247 248 249 250 251
                                 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
252
                                                                          atoms, itype, hybdat%gridf)
Matthias Redies's avatar
Matthias Redies committed
253 254 255
                                 END DO
                              END IF
                           END DO
256 257
                        END DO
                     END DO
Matthias Redies's avatar
Matthias Redies committed
258 259
                  END IF
               END DO
260 261
            END DO
         END DO
262
         deallocate(basprod)
Matthias Redies's avatar
Matthias Redies committed
263
         CALL timestop("gen_bz and gen_wavf")
264

265
      ELSE IF (hybinp%l_hybrid) THEN ! hybdat%l_calhf is false
Matthias Redies's avatar
Matthias Redies committed
266 267 268

         !DO nk = n_start,kpts%nkpt,n_stride
         DO nk = 1, kpts%nkpt, 1
269 270
            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
271
         END DO
272

273
         hybdat%maxlmindx = MAXVAL([(SUM([(mpdata%num_radfun_per_l(l, itype)*(2*l + 1), l=0, atoms%lmax(itype))]), itype=1, atoms%ntype)])
274
         hybdat%nbands = MIN(hybinp%bands1, input%neig)
275

276
      ENDIF ! hybdat%l_calhf
277

Matthias Redies's avatar
Matthias Redies committed
278
   END SUBROUTINE hf_setup
Daniel Wortmann's avatar
Daniel Wortmann committed
279

Daniel Wortmann's avatar
Daniel Wortmann committed
280
END MODULE m_hf_setup