hf_setup.F90 12.1 KB
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!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
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MODULE m_hf_setup
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CONTAINS
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SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,results,jsp,enpara,eig_id_hf,&
                    hybdat,irank2,it,l_real,vr0,eig_irr) 
   USE m_types
   USE m_eig66_io
   USE m_util
   USE m_checkolap
   USE m_read_core
   USE m_gen_wavf

   IMPLICIT NONE

   TYPE(t_hybrid),    INTENT(INOUT) :: hybrid
   TYPE(t_kpts),      INTENT(IN)    :: kpts
   TYPE(t_dimension), INTENT(IN)    :: dimension
   TYPE(t_atoms),     INTENT(IN)    :: atoms
   TYPE(t_mpi),       INTENT(IN)    :: mpi
   TYPE(t_noco),      INTENT(IN)    :: noco
   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

   INTEGER,           INTENT(IN)    :: irank2(:),it
   INTEGER,           INTENT(IN)    :: jsp,eig_id_hf
   REAL,              INTENT(IN)    :: vr0(:,:,:)
   LOGICAL,           INTENT(IN)    :: l_real

   REAL, ALLOCATABLE, INTENT(OUT)   :: eig_irr(:,:)

   ! 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
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   INTEGER :: nbasfcn
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   ! local arrays
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   REAL,    ALLOCATABLE :: basprod(:)
   INTEGER              :: degenerat(DIMENSION%neigd2+1,kpts%nkpt)
   LOGICAL              :: skip_kpt(kpts%nkpt)
   INTEGER              :: g(3)
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#if defined(CPP_MPI)&&defined(CPP_NEVER)
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   INTEGER :: sndreqd, rcvreqd, rcvreq(kpts%nkpt)
   INTEGER(KIND=MPI_ADDRESS_KIND) :: addr
   INTEGER :: ierr(3)
   INCLUDE 'mpif.h'
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#endif

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   skip_kpt=.FALSE.
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   IF(hybrid%l_calhf) THEN
      ! Preparations for HF and hybrid functional calculation
      CALL timestart("gen_bz and gen_wavf")
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      ALLOCATE(zmat(kpts%nkptf),stat=ok)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation z_c'
      ALLOCATE (eig_irr(DIMENSION%neigd2,kpts%nkpt), stat=ok)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation eig_irr'
      ALLOCATE (hybdat%kveclo_eig(atoms%nlotot,kpts%nkpt), stat=ok)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation hybdat%kveclo_eig'
      eig_irr = 0
      hybdat%kveclo_eig = 0
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      ! Reading the eig file
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      DO nk = 1, kpts%nkpt

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#if defined(CPP_MPI)&&defined(CPP_NEVER)
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         ! jump to next k-point if this process is not present in communicator
         IF (skip_kpt(nk)) CYCLE
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#endif
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         nrec1 = kpts%nkpt*(jsp-1) + nk
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         CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,sym%zrfs)
         nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
         CALL zMat(nk)%init(l_real,nbasfcn,dimension%neigd2)
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         CALL read_eig(eig_id_hf,nk,jsp,zmat=zMat(nk))
         eig_irr(:,nk) = results%eig(:,nk,jsp)
         hybrid%ne_eig(nk) = results%neig(nk,jsp)
      END DO
      !Allocate further space
      DO nk = kpts%nkpt+1, kpts%nkptf
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         nbasfcn = zMat(kpts%bkp(nk))%matsize1
         CALL zMat(nk)%init(l_real,nbasfcn,dimension%neigd2)
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      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
      hybrid%nobd = 0
      DO nk = 1, kpts%nkpt

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#if defined(CPP_MPI)&&defined(CPP_NEVER)
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         ! jump to next k-point if this k-point is not treated at this process
         IF (skip_kpt(nk)) CYCLE
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#endif
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         DO i = 1, hybrid%ne_eig(nk)
            DO j = i+1, hybrid%ne_eig(nk)
               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
         END DO

         DO i = 1, hybrid%ne_eig(nk)
            IF((degenerat(i,nk).NE.1).OR.(degenerat(i,nk).NE.0)) degenerat(i+1:i+degenerat(i,nk)-1,nk) = 0
         END DO

         ! set the size of the exchange matrix in the space of the wavefunctions

         hybrid%nbands(nk) = hybrid%bands1
         IF(hybrid%nbands(nk).GT.hybrid%ne_eig(nk)) THEN
            IF (mpi%irank == 0) THEN
               WRITE(*,*) ' maximum for hybrid%nbands is', hybrid%ne_eig(nk)
               WRITE(*,*) ' increase energy window to obtain enough eigenvalues'
               WRITE(*,*) ' set hybrid%nbands equal to hybrid%ne_eig'
            END IF
            hybrid%nbands(nk) = hybrid%ne_eig(nk)
         END IF

         DO i = hybrid%nbands(nk)-1, 1, -1
            IF((degenerat(i,nk).GE.1).AND.(degenerat(i,nk)+i-1.NE.hybrid%nbands(nk))) THEN
               hybrid%nbands(nk) = i + degenerat(i,nk) - 1
               EXIT
            END IF
         END DO

         DO i = 1,hybrid%ne_eig(nk)
            IF(results%w_iks(i,nk,jsp).GT.0d0) hybrid%nobd(nk) = hybrid%nobd(nk) + 1
         END DO

         IF (hybrid%nobd(nk)>hybrid%nbands(nk)) THEN
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            WRITE(*,*) 'k-point: ', nk
            WRITE(*,*) 'number of bands:          ', hybrid%nbands(nk)
            WRITE(*,*) 'number of occupied bands: ', hybrid%nobd(nk)
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            CALL judft_warn("More occupied bands than total no of bands!?")
            hybrid%nbands(nk) = hybrid%nobd(nk)
         END IF
         PRINT *,"bands:",nk, hybrid%nobd(nk),hybrid%nbands(nk),hybrid%ne_eig(nk)
      END DO
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#if defined(CPP_MPI)&&defined(CPP_NEVER)
      ! send results for occupied bands to all processes
      sndreqd = 0 ; rcvreqd = 0
      DO nk = 1,kpts%nkpt
         IF ( skip_kpt(nk) ) THEN
            rcvreqd = rcvreqd + 1
            CALL MPI_IRECV(hybrid%nobd(nk),1,MPI_INTEGER4, MPI_ANY_SOURCE,TAG_SNDRCV_HYBDAT%NOBD+nk, mpi,rcvreq(rcvreqd),ierr(1))
         ELSE
            i = MOD( mpi%irank + isize2(nk), mpi%isize )
            DO WHILE ( i < mpi%irank-irank2(nk) .OR. i >= mpi%irank-irank2(nk)+isize2(nk) )
               sndreqd = sndreqd + 1
               CALL MPI_ISSEND(hybrid%nobd(nk),1,MPI_INTEGER4,i, TAG_SNDRCV_HYBDAT%NOBD+nk,mpi, sndreq(sndreqd),ierr(1) )
               i = MOD( i + isize2(nk), mpi%isize )
            END DO
         END IF
      END DO
      CALL MPI_WAITALL( rcvreqd, rcvreq, MPI_STATUSES_IGNORE, ierr(1) )
      ! Necessary to avoid compiler optimization
      ! Compiler does not know that hybrid%nobd is modified in mpi_waitall
      CALL MPI_GET_ADDRESS( hybrid%nobd, addr, ierr(1) )
      rcvreqd = 0
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#endif
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      ! spread hybrid%nobd from IBZ to whole BZ
      DO nk = 1, kpts%nkptf
         i = kpts%bkp(nk)
         hybrid%nobd(nk) = hybrid%nobd(i)
      END DO

      ! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
      CALL gen_wavf(kpts%nkpt,kpts,it,sym,atoms,enpara%el0(:,:,jsp),enpara%ello0(:,:,jsp),cell,dimension,&
                    hybrid,vr0,hybdat,noco,oneD,mpi,irank2,input,jsp,zmat)

      ! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
      CALL corewf(atoms,jsp,input,DIMENSION,vr0,hybdat%lmaxcd,hybdat%maxindxc,mpi,&
                  hybdat%lmaxc,hybdat%nindxc,hybdat%core1,hybdat%core2,hybdat%eig_c)
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#if defined(CPP_MPI)&&defined(CPP_NEVER)
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      ! wait until all files are written in gen_wavf
      CALL MPI_BARRIER(mpi%mpi_comm,ierr)
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#endif
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      ! check olap between core-basis/core-valence/basis-basis
      CALL checkolap(atoms,hybdat,hybrid,kpts%nkpt,kpts,dimension,mpi,irank2,skip_kpt,&
                     input,sym,noco,cell,lapw,jsp)

      ! set up pointer pntgpt

      ! setup dimension of pntgpt
      ALLOCATE(hybdat%pntgptd(3))
      hybdat%pntgptd = 0
      DO nk = 1, kpts%nkptf
         CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,sym%zrfs)
         hybdat%pntgptd(1) = MAXVAL( (/ ( ABS(lapw%k1(i,jsp)),i=1,lapw%nv(jsp)), hybdat%pntgptd(1) /) )
         hybdat%pntgptd(2) = MAXVAL( (/ ( ABS(lapw%k2(i,jsp)),i=1,lapw%nv(jsp)), hybdat%pntgptd(2) /) )
         hybdat%pntgptd(3) = MAXVAL( (/ ( ABS(lapw%k3(i,jsp)),i=1,lapw%nv(jsp)), hybdat%pntgptd(3) /) )
      END DO

      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)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation pntgpt'
      hybdat%pntgpt = 0
      DO nk = 1, kpts%nkptf
         CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,sym%zrfs)
         DO i = 1, lapw%nv(jsp)
            g = (/lapw%k1(i,jsp),lapw%k2(i,jsp),lapw%k3(i,jsp)/)
            hybdat%pntgpt(g(1),g(2),g(3),nk) = i
         END DO
      END DO

      ALLOCATE (basprod(atoms%jmtd),stat=ok)
      IF(ok.NE.0)STOP 'eigen_hf: failure allocation basprod'
      ALLOCATE (hybdat%prodm(hybrid%maxindxm1,hybrid%maxindxp1,0:hybrid%maxlcutm1,atoms%ntype), stat=ok)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation hybdat%prodm'
      ALLOCATE (hybdat%prod(hybrid%maxindxp1,0:hybrid%maxlcutm1,atoms%ntype),stat=ok)
      IF(ok.NE.0) STOP 'eigen_hf: failure allocation hybdat%prod'
      basprod = 0 ; hybdat%prodm = 0 ; hybdat%prod%l1 = 0 ; hybdat%prod%l2 = 0
      hybdat%prod%n1 = 0 ; hybdat%prod%n2 = 0
      ALLOCATE(hybdat%nindxp1(0:hybrid%maxlcutm1,atoms%ntype))
      hybdat%nindxp1 = 0
      DO itype = 1,atoms%ntype
         ng = atoms%jri(itype)
         DO l2 = 0,MIN(atoms%lmax(itype),hybrid%lcutwf(itype))
            ll = l2
            DO l1 = 0,ll
               IF(ABS(l1-l2).LE.hybrid%lcutm1(itype)) THEN
                  DO n2 = 1,hybrid%nindx(l2,itype)
                     nn = hybrid%nindx(l1,itype)
                     IF(l1.EQ.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)
                        DO l = ABS(l1-l2),MIN(hybrid%lcutm1(itype),l1+l2)
                           IF(MOD(l1+l2+l,2).EQ.0) THEN
                              hybdat%nindxp1(l,itype)    = hybdat%nindxp1(l,itype) + 1
                              n                  = hybdat%nindxp1(l,itype)
                              hybdat%prod(n,l,itype)%l1 = l1
                              hybdat%prod(n,l,itype)%l2 = l2
                              hybdat%prod(n,l,itype)%n1 = n1
                              hybdat%prod(n,l,itype)%n2 = n2
                              DO i = 1,hybrid%nindxm1(l,itype)
                                 hybdat%prodm(i,n,l,itype) = intgrf(basprod(:ng)*hybrid%basm1(:ng,i,l,itype),atoms%jri,&
                                                                    atoms%jmtd,atoms%rmsh,atoms%dx,atoms%ntype,itype,hybdat%gridf)
                              END DO
                           END IF
                        END DO
                     END DO
                  END DO
               END IF
            END DO
         END DO
      END DO
      DEALLOCATE(basprod)
      CALL timestop("gen_bz and gen_wavf")

   ELSE IF (hybrid%l_hybrid ) THEN ! hybrid%l_calhf is false

      !DO nk = n_start,kpts%nkpt,n_stride
      DO nk = 1, kpts%nkpt, 1
         hybrid%ne_eig(nk) = results%neig(nk,jsp)
         hybrid%nobd(nk) = COUNT(results%w_iks(:hybrid%ne_eig(nk),nk,jsp) > 0.0)
      END DO
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      hybrid%maxlmindx = MAXVAL((/ ( SUM( (/ (hybrid%nindx(l,itype)*(2*l+1), l=0,atoms%lmax(itype)) /) ),itype=1,atoms%ntype) /))
      hybrid%nbands = MIN(hybrid%bands1,DIMENSION%neigd)

   ENDIF ! hybrid%l_calhf

END SUBROUTINE hf_setup
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END MODULE m_hf_setup