mirror of https://gitlab.com/QEF/q-e.git
1584 lines
48 KiB
Fortran
1584 lines
48 KiB
Fortran
!
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! Copyright (C) 2001-2015 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#define ZERO ( 0.D0, 0.D0 )
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#define ONE ( 1.D0, 0.D0 )
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!
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!----------------------------------------------------------------------------
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SUBROUTINE cegterg( h_psi, s_psi, uspp, g_psi, &
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npw, npwx, nvec, nvecx, npol, evc, ethr, &
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e, btype, notcnv, lrot, dav_iter, nhpsi )
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!----------------------------------------------------------------------------
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!
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! ... iterative solution of the eigenvalue problem:
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!
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! ... ( H - e S ) * evc = 0
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!
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! ... where H is an hermitean operator, e is a real scalar,
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! ... S is an overlap matrix, evc is a complex vector
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!
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USE util_param, ONLY : DP
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USE mp_bands_util, ONLY : intra_bgrp_comm, inter_bgrp_comm, root_bgrp_id,&
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nbgrp, my_bgrp_id, me_bgrp, root_bgrp
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USE mp, ONLY : mp_sum, mp_gather, mp_bcast, mp_size,&
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mp_type_create_column_section, mp_type_free
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!
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IMPLICIT NONE
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!
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include 'laxlib.fh'
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!
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INTEGER, INTENT(IN) :: npw, npwx, nvec, nvecx, npol
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! dimension of the matrix to be diagonalized
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! leading dimension of matrix evc, as declared in the calling pgm unit
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! integer number of searched low-lying roots
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! maximum dimension of the reduced basis set :
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! (the basis set is refreshed when its dimension would exceed nvecx)
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! umber of spin polarizations
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INTEGER, PARAMETER :: blocksize = 256
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INTEGER :: numblock
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! chunking parameters
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COMPLEX(DP), INTENT(INOUT) :: evc(npwx*npol,nvec)
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! evc contains the refined estimates of the eigenvectors
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REAL(DP), INTENT(IN) :: ethr
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! energy threshold for convergence :
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! root improvement is stopped, when two consecutive estimates of the root
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! differ by less than ethr.
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LOGICAL, INTENT(IN) :: uspp
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! if .FALSE. : do not calculate S|psi>
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INTEGER, INTENT(IN) :: btype(nvec)
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! band type ( 1 = occupied, 0 = empty )
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LOGICAL, INTENT(IN) :: lrot
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! .TRUE. if the wfc have already been rotated
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REAL(DP), INTENT(OUT) :: e(nvec)
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! contains the estimated roots.
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INTEGER, INTENT(OUT) :: dav_iter, notcnv
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! integer number of iterations performed
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! number of unconverged roots
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INTEGER, INTENT(OUT) :: nhpsi
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! total number of indivitual hpsi
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!
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! ... LOCAL variables
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!
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INTEGER, PARAMETER :: maxter = 20
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! maximum number of iterations
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!
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INTEGER :: kter, nbase, np, kdim, kdmx, n, m, ipol, nb1, nbn
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! counter on iterations
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! dimension of the reduced basis
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! counter on the reduced basis vectors
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! adapted npw and npwx
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! do-loop counters
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INTEGER :: n_start, n_end, my_n
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INTEGER :: column_section_type
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! defines a column section for communication
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INTEGER :: ierr
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COMPLEX(DP), ALLOCATABLE :: hc(:,:), sc(:,:), vc(:,:)
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! Hamiltonian on the reduced basis
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! S matrix on the reduced basis
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! the eigenvectors of the Hamiltonian
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REAL(DP), ALLOCATABLE :: ew(:)
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! eigenvalues of the reduced hamiltonian
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COMPLEX(DP), ALLOCATABLE :: psi(:,:), hpsi(:,:), spsi(:,:)
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! work space, contains psi
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! the product of H and psi
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! the product of S and psi
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LOGICAL, ALLOCATABLE :: conv(:)
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! true if the root is converged
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REAL(DP) :: empty_ethr
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! threshold for empty bands
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INTEGER, ALLOCATABLE :: recv_counts(:), displs(:)
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! receive counts and memory offsets
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!
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REAL(DP), EXTERNAL :: ddot
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!
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EXTERNAL h_psi, s_psi, g_psi
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! h_psi(npwx,npw,nvec,psi,hpsi)
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! calculates H|psi>
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! s_psi(npwx,npw,nvec,spsi)
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! calculates S|psi> (if needed)
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! Vectors psi,hpsi,spsi are dimensioned (npwx*npol,nvec)
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! g_psi(npwx,npw,notcnv,psi,e)
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! calculates (diag(h)-e)^-1 * psi, diagonal approx. to (h-e)^-1*psi
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! the first nvec columns contain the trial eigenvectors
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!
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nhpsi = 0
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CALL start_clock( 'cegterg' ); !write(*,*) 'start cegterg' ; FLUSH(6)
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!
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IF ( nvec > nvecx / 2 ) CALL errore( 'cegterg', 'nvecx is too small', 1 )
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!
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! ... threshold for empty bands
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!
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empty_ethr = MAX( ( ethr * 5.D0 ), 1.D-5 )
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!
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IF ( npol == 1 ) THEN
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!
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kdim = npw
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kdmx = npwx
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!
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ELSE
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!
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kdim = npwx*npol
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kdmx = npwx*npol
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!
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END IF
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!
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! compute the number of chuncks
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numblock = (npw+blocksize-1)/blocksize
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!
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ALLOCATE( psi( npwx*npol, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate psi ', ABS(ierr) )
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ALLOCATE( hpsi( npwx*npol, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate hpsi ', ABS(ierr) )
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!
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IF ( uspp ) THEN
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ALLOCATE( spsi( npwx*npol, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate spsi ', ABS(ierr) )
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END IF
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!
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ALLOCATE( sc( nvecx, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate sc ', ABS(ierr) )
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ALLOCATE( hc( nvecx, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate hc ', ABS(ierr) )
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ALLOCATE( vc( nvecx, nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate vc ', ABS(ierr) )
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ALLOCATE( ew( nvecx ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate ew ', ABS(ierr) )
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ALLOCATE( conv( nvec ), STAT=ierr )
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IF( ierr /= 0 ) &
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CALL errore( ' cegterg ',' cannot allocate conv ', ABS(ierr) )
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ALLOCATE( recv_counts(mp_size(inter_bgrp_comm)), displs(mp_size(inter_bgrp_comm)) )
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!
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notcnv = nvec
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nbase = nvec
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conv = .FALSE.
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!
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CALL threaded_memcpy(psi, evc, nvec*npol*npwx*2)
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!
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! ... hpsi contains h times the basis vectors
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!
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CALL h_psi( npwx, npw, nvec, psi, hpsi ) ; nhpsi = nhpsi + nvec
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!
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! ... spsi contains s times the basis vectors
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!
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IF ( uspp ) CALL s_psi( npwx, npw, nvec, psi, spsi )
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!
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! ... hc contains the projection of the hamiltonian onto the reduced
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! ... space vc contains the eigenvectors of hc
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!
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CALL start_clock( 'cegterg:init' )
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!
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CALL divide_all(inter_bgrp_comm,nbase,n_start,n_end,recv_counts,displs)
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CALL mp_type_create_column_section(sc(1,1), 0, nbase, nvecx, column_section_type)
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my_n = n_end - n_start + 1; !write (*,*) nbase,n_start,n_end
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'C','N', nbase, my_n, kdim, ONE, psi, kdmx, hpsi(1,n_start), kdmx, ZERO, hc(1,n_start), nvecx )
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!
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if (n_start .le. n_end) CALL mp_sum( hc( 1:nbase, n_start:n_end ), intra_bgrp_comm )
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CALL mp_gather( hc, column_section_type, recv_counts, displs, root_bgrp_id, inter_bgrp_comm )
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!
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IF ( uspp ) THEN
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'C','N', nbase, my_n, kdim, ONE, psi, kdmx, spsi(1,n_start), kdmx, &
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ZERO, sc(1,n_start), nvecx )
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!
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ELSE
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'C','N', nbase, my_n, kdim, ONE, psi, kdmx, psi(1,n_start), kdmx, &
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ZERO, sc(1,n_start), nvecx )
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!
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END IF
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!
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if (n_start .le. n_end) CALL mp_sum( sc( 1:nbase, n_start:n_end ), intra_bgrp_comm )
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CALL mp_gather( sc, column_section_type, recv_counts, displs, root_bgrp_id, inter_bgrp_comm )
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!
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CALL mp_type_free( column_section_type )
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!
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DO n = 1, nbase
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!
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! ... the diagonal of hc and sc must be strictly real
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!
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hc(n,n) = CMPLX( REAL( hc(n,n) ), 0.D0 ,kind=DP)
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sc(n,n) = CMPLX( REAL( sc(n,n) ), 0.D0 ,kind=DP)
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!
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DO m = n + 1, nbase
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!
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hc(n,m) = CONJG( hc(m,n) )
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sc(n,m) = CONJG( sc(m,n) )
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!
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END DO
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!
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END DO
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!
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CALL stop_clock( 'cegterg:init' )
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!
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IF ( lrot ) THEN
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!
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vc(1:nbase,1:nbase) = ZERO
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!
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DO n = 1, nbase
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!
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e(n) = REAL( hc(n,n) )
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!
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vc(n,n) = ONE
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!
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END DO
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!
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CALL mp_bcast( e, root_bgrp_id, inter_bgrp_comm )
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!
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ELSE
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!
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! ... diagonalize the reduced hamiltonian
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!
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CALL start_clock( 'cegterg:diag' )
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IF( my_bgrp_id == root_bgrp_id ) THEN
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CALL diaghg( nbase, nvec, hc, sc, nvecx, ew, vc, me_bgrp, root_bgrp, intra_bgrp_comm )
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END IF
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IF( nbgrp > 1 ) THEN
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CALL mp_bcast( vc, root_bgrp_id, inter_bgrp_comm )
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CALL mp_bcast( ew, root_bgrp_id, inter_bgrp_comm )
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ENDIF
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CALL stop_clock( 'cegterg:diag' )
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!
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e(1:nvec) = ew(1:nvec)
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!
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END IF
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!
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! ... iterate
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!
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iterate: DO kter = 1, maxter
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!
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dav_iter = kter ; !write(*,*) kter, notcnv, conv
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!
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CALL start_clock( 'cegterg:update' )
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!
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np = 0
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!
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DO n = 1, nvec
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!
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IF ( .NOT. conv(n) ) THEN
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!
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! ... this root not yet converged ...
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!
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np = np + 1
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!
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! ... reorder eigenvectors so that coefficients for unconverged
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! ... roots come first. This allows to use quick matrix-matrix
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! ... multiplications to set a new basis vector (see below)
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!
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IF ( np /= n ) vc(:,np) = vc(:,n)
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!
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! ... for use in g_psi
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!
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ew(nbase+np) = e(n)
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!
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END IF
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!
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END DO
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!
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nb1 = nbase + 1
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!
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! ... expand the basis set with new basis vectors ( H - e*S )|psi> ...
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!
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CALL divide(inter_bgrp_comm,nbase,n_start,n_end)
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my_n = n_end - n_start + 1; !write (*,*) nbase,n_start,n_end
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IF ( uspp ) THEN
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'N','N', kdim, notcnv, my_n, ONE, spsi(1,n_start), kdmx, vc(n_start,1), nvecx, &
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ZERO, psi(1,nb1), kdmx )
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!
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ELSE
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'N','N', kdim, notcnv, my_n, ONE, psi(1,n_start), kdmx, vc(n_start,1), nvecx, &
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ZERO, psi(1,nb1), kdmx )
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!
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END IF
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! NB: must not call mp_sum over inter_bgrp_comm here because it is done later to the full correction
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!
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!$omp parallel do collapse(3)
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DO n = 1, notcnv
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DO ipol = 1, npol
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DO m = 1, numblock
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psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
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MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n) = &
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- ew(nbase+n) * &
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psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
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MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n)
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END DO
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END DO
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END DO
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!$omp end parallel do
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!
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if (n_start .le. n_end) &
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CALL ZGEMM( 'N','N', kdim, notcnv, my_n, ONE, hpsi(1,n_start), kdmx, vc(n_start,1), nvecx, &
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ONE, psi(1,nb1), kdmx )
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CALL mp_sum( psi(:,nb1:nbase+notcnv), inter_bgrp_comm )
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!
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! clean up garbage if there is any
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IF (npw < npwx) psi(npw+1:npwx,nb1:nbase+notcnv) = ZERO
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IF (npol == 2) psi(npwx+npw+1:2*npwx,nb1:nbase+notcnv) = ZERO
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!
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CALL stop_clock( 'cegterg:update' )
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!
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! ... approximate inverse iteration
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!
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CALL g_psi( npwx, npw, notcnv, npol, psi(1,nb1), ew(nb1) )
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!
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! ... "normalize" correction vectors psi(:,nb1:nbase+notcnv) in
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! ... order to improve numerical stability of subspace diagonalization
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! ... (cdiaghg) ew is used as work array :
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!
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! ... ew = <psi_i|psi_i>, i = nbase + 1, nbase + notcnv
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!
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DO n = 1, notcnv
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!
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nbn = nbase + n
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!
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IF ( npol == 1 ) THEN
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!
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ew(n) = ddot( 2*npw, psi(1,nbn), 1, psi(1,nbn), 1 )
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!
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ELSE
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!
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ew(n) = ddot( 2*npw, psi(1,nbn), 1, psi(1,nbn), 1 ) + &
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ddot( 2*npw, psi(npwx+1,nbn), 1, psi(npwx+1,nbn), 1 )
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!
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END IF
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!
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END DO
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!
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CALL mp_sum( ew( 1:notcnv ), intra_bgrp_comm )
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!
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!$omp parallel do collapse(3)
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DO n = 1, notcnv
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DO ipol = 1, npol
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DO m = 1, numblock
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psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
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MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n) = &
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psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
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MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n) / &
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SQRT( ew(n) )
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END DO
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END DO
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END DO
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!$omp end parallel do
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!
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! ... here compute the hpsi and spsi of the new functions
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!
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CALL h_psi( npwx, npw, notcnv, psi(1,nb1), hpsi(1,nb1) ) ; nhpsi = nhpsi + notcnv
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!
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IF ( uspp ) CALL s_psi( npwx, npw, notcnv, psi(1,nb1), spsi(1,nb1) )
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!
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! ... update the reduced hamiltonian
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!
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CALL start_clock( 'cegterg:overlap' )
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!
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CALL divide_all(inter_bgrp_comm,nbase+notcnv,n_start,n_end,recv_counts,displs)
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CALL mp_type_create_column_section(sc(1,1), nbase, notcnv, nvecx, column_section_type)
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my_n = n_end - n_start + 1; !write (*,*) nbase+notcnv,n_start,n_end
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!
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CALL ZGEMM( 'C','N', notcnv, my_n, kdim, ONE, hpsi(1,nb1), kdmx, psi(1,n_start), kdmx, &
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ZERO, hc(nb1,n_start), nvecx )
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!
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if (n_start .le. n_end) CALL mp_sum( hc( nb1:nbase+notcnv, n_start:n_end ), intra_bgrp_comm )
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CALL mp_gather( hc, column_section_type, recv_counts, displs, root_bgrp_id, inter_bgrp_comm )
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!
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CALL divide(inter_bgrp_comm,nbase+notcnv,n_start,n_end)
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my_n = n_end - n_start + 1; !write (*,*) nbase+notcnv,n_start,n_end
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IF ( uspp ) THEN
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!
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CALL ZGEMM( 'C','N', notcnv, my_n, kdim, ONE, spsi(1,nb1), kdmx, psi(1,n_start), kdmx, &
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ZERO, sc(nb1,n_start), nvecx )
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!
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ELSE
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!
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CALL ZGEMM( 'C','N', notcnv, my_n, kdim, ONE, psi(1,nb1), kdmx, psi(1,n_start), kdmx, &
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ZERO, sc(nb1,n_start), nvecx )
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!
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END IF
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!
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if (n_start .le. n_end) CALL mp_sum( sc( nb1:nbase+notcnv, n_start:n_end ), intra_bgrp_comm )
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CALL mp_gather( sc, column_section_type, recv_counts, displs, root_bgrp_id, inter_bgrp_comm )
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!
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CALL mp_type_free( column_section_type )
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!
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CALL stop_clock( 'cegterg:overlap' )
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!
|
|
nbase = nbase + notcnv
|
|
!
|
|
DO n = 1, nbase
|
|
!
|
|
! ... the diagonal of hc and sc must be strictly real
|
|
!
|
|
IF( n>=nb1 ) THEN
|
|
hc(n,n) = CMPLX( REAL( hc(n,n) ), 0.D0 ,kind=DP)
|
|
sc(n,n) = CMPLX( REAL( sc(n,n) ), 0.D0 ,kind=DP)
|
|
ENDIF
|
|
!
|
|
DO m = MAX(n+1,nb1), nbase
|
|
!
|
|
hc(n,m) = CONJG( hc(m,n) )
|
|
sc(n,m) = CONJG( sc(m,n) )
|
|
!
|
|
END DO
|
|
!
|
|
END DO
|
|
!
|
|
! ... diagonalize the reduced hamiltonian
|
|
!
|
|
CALL start_clock( 'cegterg:diag' )
|
|
IF( my_bgrp_id == root_bgrp_id ) THEN
|
|
CALL diaghg( nbase, nvec, hc, sc, nvecx, ew, vc, me_bgrp, root_bgrp, intra_bgrp_comm )
|
|
END IF
|
|
IF( nbgrp > 1 ) THEN
|
|
CALL mp_bcast( vc, root_bgrp_id, inter_bgrp_comm )
|
|
CALL mp_bcast( ew, root_bgrp_id, inter_bgrp_comm )
|
|
ENDIF
|
|
CALL stop_clock( 'cegterg:diag' )
|
|
!
|
|
! ... test for convergence
|
|
!
|
|
WHERE( btype(1:nvec) == 1 )
|
|
!
|
|
conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < ethr ) )
|
|
!
|
|
ELSEWHERE
|
|
!
|
|
conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < empty_ethr ) )
|
|
!
|
|
END WHERE
|
|
! ... next line useful for band parallelization of exact exchange
|
|
IF ( nbgrp > 1 ) CALL mp_bcast(conv,root_bgrp_id,inter_bgrp_comm)
|
|
!
|
|
notcnv = COUNT( .NOT. conv(:) )
|
|
!
|
|
e(1:nvec) = ew(1:nvec)
|
|
!
|
|
! ... if overall convergence has been achieved, or the dimension of
|
|
! ... the reduced basis set is becoming too large, or in any case if
|
|
! ... we are at the last iteration refresh the basis set. i.e. replace
|
|
! ... the first nvec elements with the current estimate of the
|
|
! ... eigenvectors; set the basis dimension to nvec.
|
|
!
|
|
IF ( notcnv == 0 .OR. &
|
|
nbase+notcnv > nvecx .OR. dav_iter == maxter ) THEN
|
|
!
|
|
CALL start_clock( 'cegterg:last' )
|
|
!
|
|
CALL divide(inter_bgrp_comm,nbase,n_start,n_end)
|
|
my_n = n_end - n_start + 1; !write (*,*) nbase,n_start,n_end
|
|
CALL ZGEMM( 'N','N', kdim, nvec, my_n, ONE, psi(1,n_start), kdmx, vc(n_start,1), nvecx, &
|
|
ZERO, evc, kdmx )
|
|
CALL mp_sum( evc, inter_bgrp_comm )
|
|
!
|
|
IF ( notcnv == 0 ) THEN
|
|
!
|
|
! ... all roots converged: return
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
EXIT iterate
|
|
!
|
|
ELSE IF ( dav_iter == maxter ) THEN
|
|
!
|
|
! ... last iteration, some roots not converged: return
|
|
!
|
|
!!!WRITE( stdout, '(5X,"WARNING: ",I5, &
|
|
!!! & " eigenvalues not converged")' ) notcnv
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
EXIT iterate
|
|
!
|
|
END IF
|
|
!
|
|
! ... refresh psi, H*psi and S*psi
|
|
!
|
|
CALL threaded_memcpy(psi, evc, nvec*npol*npwx*2)
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL ZGEMM( 'N','N', kdim, nvec, my_n, ONE, spsi(1,n_start), kdmx, vc(n_start,1), nvecx, &
|
|
ZERO, psi(1,nvec+1), kdmx)
|
|
CALL threaded_memcpy(spsi, psi(1,nvec+1), nvec*npol*npwx*2)
|
|
CALL mp_sum( spsi(:,1:nvec), inter_bgrp_comm )
|
|
!
|
|
END IF
|
|
!
|
|
CALL ZGEMM( 'N','N', kdim, nvec, my_n, ONE, hpsi(1,n_start), kdmx, vc(n_start,1), nvecx, &
|
|
ZERO, psi(1,nvec+1), kdmx )
|
|
CALL threaded_memcpy(hpsi, psi(1,nvec+1), nvec*npol*npwx*2)
|
|
CALL mp_sum( hpsi(:,1:nvec), inter_bgrp_comm )
|
|
!
|
|
! ... refresh the reduced hamiltonian
|
|
!
|
|
nbase = nvec
|
|
!
|
|
hc(1:nbase,1:nbase) = ZERO
|
|
sc(1:nbase,1:nbase) = ZERO
|
|
vc(1:nbase,1:nbase) = ZERO
|
|
!
|
|
DO n = 1, nbase
|
|
!
|
|
hc(n,n) = CMPLX( e(n), 0.0_DP ,kind=DP)
|
|
!
|
|
sc(n,n) = ONE
|
|
vc(n,n) = ONE
|
|
!
|
|
END DO
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
END IF
|
|
!
|
|
END DO iterate
|
|
!
|
|
DEALLOCATE( recv_counts )
|
|
DEALLOCATE( displs )
|
|
DEALLOCATE( conv )
|
|
DEALLOCATE( ew )
|
|
DEALLOCATE( vc )
|
|
DEALLOCATE( hc )
|
|
DEALLOCATE( sc )
|
|
!
|
|
IF ( uspp ) DEALLOCATE( spsi )
|
|
!
|
|
DEALLOCATE( hpsi )
|
|
DEALLOCATE( psi )
|
|
!
|
|
CALL stop_clock( 'cegterg' ); !write(*,*) 'stop cegterg' ; FLUSH(6)
|
|
!call print_clock( 'cegterg' )
|
|
!call print_clock( 'cegterg:init' )
|
|
!call print_clock( 'cegterg:diag' )
|
|
!call print_clock( 'cegterg:update' )
|
|
!call print_clock( 'cegterg:overlap' )
|
|
!call print_clock( 'cegterg:last' )
|
|
!
|
|
RETURN
|
|
!
|
|
END SUBROUTINE cegterg
|
|
|
|
!
|
|
! Subroutine with distributed matrixes
|
|
! (written by Carlo Cavazzoni)
|
|
!
|
|
!----------------------------------------------------------------------------
|
|
SUBROUTINE pcegterg(h_psi, s_psi, uspp, g_psi, &
|
|
npw, npwx, nvec, nvecx, npol, evc, ethr, &
|
|
e, btype, notcnv, lrot, dav_iter, nhpsi )
|
|
!----------------------------------------------------------------------------
|
|
!
|
|
! ... iterative solution of the eigenvalue problem:
|
|
!
|
|
! ... ( H - e S ) * evc = 0
|
|
!
|
|
! ... where H is an hermitean operator, e is a real scalar,
|
|
! ... S is an uspp matrix, evc is a complex vector
|
|
!
|
|
USE util_param, ONLY : DP, stdout
|
|
USE mp_bands_util, ONLY : intra_bgrp_comm, inter_bgrp_comm, root_bgrp_id, nbgrp, my_bgrp_id
|
|
USE mp, ONLY : mp_bcast, mp_root_sum, mp_sum, mp_barrier, &
|
|
mp_size, mp_type_free, mp_allgather
|
|
!
|
|
IMPLICIT NONE
|
|
!
|
|
include 'laxlib.fh'
|
|
!
|
|
INTEGER, INTENT(IN) :: npw, npwx, nvec, nvecx, npol
|
|
! dimension of the matrix to be diagonalized
|
|
! leading dimension of matrix evc, as declared in the calling pgm unit
|
|
! integer number of searched low-lying roots
|
|
! maximum dimension of the reduced basis set
|
|
! (the basis set is refreshed when its dimension would exceed nvecx)
|
|
! number of spin polarizations
|
|
INTEGER, PARAMETER :: blocksize = 256
|
|
INTEGER :: numblock
|
|
! chunking parameters
|
|
COMPLEX(DP), INTENT(INOUT) :: evc(npwx*npol,nvec)
|
|
! evc contains the refined estimates of the eigenvectors
|
|
REAL(DP), INTENT(IN) :: ethr
|
|
! energy threshold for convergence: root improvement is stopped,
|
|
! when two consecutive estimates of the root differ by less than ethr.
|
|
LOGICAL, INTENT(IN) :: uspp
|
|
! if .FALSE. : S|psi> not needed
|
|
INTEGER, INTENT(IN) :: btype(nvec)
|
|
! band type ( 1 = occupied, 0 = empty )
|
|
LOGICAL, INTENT(IN) :: lrot
|
|
! .TRUE. if the wfc have already been rotated
|
|
REAL(DP), INTENT(OUT) :: e(nvec)
|
|
! contains the estimated roots.
|
|
INTEGER, INTENT(OUT) :: dav_iter, notcnv
|
|
! integer number of iterations performed
|
|
! number of unconverged roots
|
|
INTEGER, INTENT(OUT) :: nhpsi
|
|
! total number of indivitual hpsi
|
|
!
|
|
! ... LOCAL variables
|
|
!
|
|
INTEGER, PARAMETER :: maxter = 20
|
|
! maximum number of iterations
|
|
!
|
|
INTEGER :: kter, nbase, np, kdim, kdmx, n, m, ipol, nb1, nbn
|
|
! counter on iterations
|
|
! dimension of the reduced basis
|
|
! counter on the reduced basis vectors
|
|
! do-loop counters
|
|
INTEGER :: ierr
|
|
REAL(DP), ALLOCATABLE :: ew(:)
|
|
COMPLEX(DP), ALLOCATABLE :: hl(:,:), sl(:,:), vl(:,:)
|
|
! Hamiltonian on the reduced basis
|
|
! S matrix on the reduced basis
|
|
! eigenvectors of the Hamiltonian
|
|
! eigenvalues of the reduced hamiltonian
|
|
COMPLEX(DP), ALLOCATABLE :: psi(:,:), hpsi(:,:), spsi(:,:)
|
|
! work space, contains psi
|
|
! the product of H and psi
|
|
! the product of S and psi
|
|
LOGICAL, ALLOCATABLE :: conv(:)
|
|
! true if the root is converged
|
|
REAL(DP) :: empty_ethr
|
|
! threshold for empty bands
|
|
INTEGER :: idesc(LAX_DESC_SIZE), idesc_old(LAX_DESC_SIZE)
|
|
INTEGER, ALLOCATABLE :: irc_ip( : )
|
|
INTEGER, ALLOCATABLE :: nrc_ip( : )
|
|
INTEGER, ALLOCATABLE :: rank_ip( :, : )
|
|
! matrix distribution descriptors
|
|
INTEGER :: nx
|
|
! maximum local block dimension
|
|
LOGICAL :: la_proc
|
|
! flag to distinguish procs involved in linear algebra
|
|
INTEGER, ALLOCATABLE :: notcnv_ip( : )
|
|
INTEGER, ALLOCATABLE :: ic_notcnv( : )
|
|
!
|
|
INTEGER :: np_ortho(2), ortho_parent_comm
|
|
LOGICAL :: do_distr_diag_inside_bgrp
|
|
!
|
|
REAL(DP), EXTERNAL :: ddot
|
|
!
|
|
EXTERNAL h_psi, s_psi, g_psi
|
|
! h_psi(npwx,npw,nvec,psi,hpsi)
|
|
! calculates H|psi>
|
|
! s_psi(npwx,npw,nvec,psi,spsi)
|
|
! calculates S|psi> (if needed)
|
|
! Vectors psi,hpsi,spsi are dimensioned (npwx,nvec)
|
|
! g_psi(npwx,npw,notcnv,psi,e)
|
|
! calculates (diag(h)-e)^-1 * psi, diagonal approx. to (h-e)^-1*psi
|
|
! the first nvec columns contain the trial eigenvectors
|
|
!
|
|
nhpsi = 0
|
|
CALL start_clock( 'cegterg' )
|
|
!
|
|
CALL laxlib_getval( np_ortho = np_ortho, ortho_parent_comm = ortho_parent_comm, &
|
|
do_distr_diag_inside_bgrp = do_distr_diag_inside_bgrp )
|
|
!
|
|
IF ( nvec > nvecx / 2 ) CALL errore( 'pcegterg', 'nvecx is too small', 1 )
|
|
!
|
|
! ... threshold for empty bands
|
|
!
|
|
empty_ethr = MAX( ( ethr * 5.D0 ), 1.D-5 )
|
|
!
|
|
IF ( npol == 1 ) THEN
|
|
!
|
|
kdim = npw
|
|
kdmx = npwx
|
|
!
|
|
ELSE
|
|
!
|
|
kdim = npwx*npol
|
|
kdmx = npwx*npol
|
|
!
|
|
END IF
|
|
!
|
|
! compute the number of chuncks
|
|
numblock = (npw+blocksize-1)/blocksize
|
|
!
|
|
ALLOCATE( psi( npwx*npol, nvecx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate psi ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( hpsi( npwx*npol, nvecx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate hpsi ', ABS(ierr) )
|
|
!
|
|
IF ( uspp ) THEN
|
|
ALLOCATE( spsi( npwx*npol, nvecx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate spsi ', ABS(ierr) )
|
|
END IF
|
|
!
|
|
! ... Initialize the matrix descriptor
|
|
!
|
|
ALLOCATE( ic_notcnv( np_ortho(2) ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate ic_notcnv ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( notcnv_ip( np_ortho(2) ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate notcnv_ip ', ABS(ierr) )
|
|
!
|
|
CALL desc_init( nvec, nx, la_proc, idesc, rank_ip, irc_ip, nrc_ip )
|
|
!
|
|
IF( la_proc ) THEN
|
|
!
|
|
! only procs involved in the diagonalization need to allocate local
|
|
! matrix block.
|
|
!
|
|
ALLOCATE( vl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate vl ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( sl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate sl ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( hl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate hl ', ABS(ierr) )
|
|
!
|
|
ELSE
|
|
!
|
|
ALLOCATE( vl( 1 , 1 ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate vl ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( sl( 1 , 1 ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate sl ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( hl( 1 , 1 ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate hl ', ABS(ierr) )
|
|
!
|
|
END IF
|
|
!
|
|
ALLOCATE( ew( nvecx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate ew ', ABS(ierr) )
|
|
!
|
|
ALLOCATE( conv( nvec ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate conv ', ABS(ierr) )
|
|
!
|
|
notcnv = nvec
|
|
nbase = nvec
|
|
conv = .FALSE.
|
|
!
|
|
CALL threaded_memcpy(psi, evc, nvec*npol*npwx*2)
|
|
!
|
|
! ... hpsi contains h times the basis vectors
|
|
!
|
|
CALL h_psi( npwx, npw, nvec, psi, hpsi ) ; nhpsi = nhpsi + nvec
|
|
!
|
|
IF ( uspp ) CALL s_psi( npwx, npw, nvec, psi, spsi )
|
|
!
|
|
! ... hl contains the projection of the hamiltonian onto the reduced
|
|
! ... space, vl contains the eigenvectors of hl. Remember hl, vl and sl
|
|
! ... are all distributed across processors, global replicated matrixes
|
|
! ... here are never allocated
|
|
!
|
|
CALL start_clock( 'cegterg:init' )
|
|
|
|
CALL compute_distmat( hl, psi, hpsi )
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL compute_distmat( sl, psi, spsi )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL compute_distmat( sl, psi, psi )
|
|
!
|
|
END IF
|
|
CALL stop_clock( 'cegterg:init' )
|
|
!
|
|
IF ( lrot ) THEN
|
|
!
|
|
CALL set_e_from_h()
|
|
!
|
|
CALL set_to_identity( vl, idesc )
|
|
!
|
|
ELSE
|
|
!
|
|
! ... diagonalize the reduced hamiltonian
|
|
! Calling block parallel algorithm
|
|
!
|
|
CALL start_clock( 'cegterg:diag' )
|
|
IF ( do_distr_diag_inside_bgrp ) THEN ! NB on output of pdiaghg ew and vl are the same across ortho_parent_comm
|
|
! only the first bgrp performs the diagonalization
|
|
IF( my_bgrp_id == root_bgrp_id ) CALL pdiaghg( nbase, hl, sl, nx, ew, vl, idesc )
|
|
IF( nbgrp > 1 ) THEN ! results must be brodcast to the other band groups
|
|
CALL mp_bcast( vl, root_bgrp_id, inter_bgrp_comm )
|
|
CALL mp_bcast( ew, root_bgrp_id, inter_bgrp_comm )
|
|
ENDIF
|
|
ELSE
|
|
CALL pdiaghg( nbase, hl, sl, nx, ew, vl, idesc )
|
|
END IF
|
|
CALL stop_clock( 'cegterg:diag' )
|
|
!
|
|
e(1:nvec) = ew(1:nvec)
|
|
!
|
|
END IF
|
|
!
|
|
! ... iterate
|
|
!
|
|
iterate: DO kter = 1, maxter
|
|
!
|
|
dav_iter = kter ; !write(*,*) kter, notcnv, conv
|
|
!
|
|
CALL start_clock( 'cegterg:update' )
|
|
!
|
|
CALL reorder_v()
|
|
!
|
|
nb1 = nbase + 1
|
|
!
|
|
! ... expand the basis set with new basis vectors ( H - e*S )|psi> ...
|
|
!
|
|
CALL hpsi_dot_v()
|
|
!
|
|
CALL stop_clock( 'cegterg:update' )
|
|
!
|
|
! ... approximate inverse iteration
|
|
!
|
|
CALL g_psi( npwx, npw, notcnv, npol, psi(1,nb1), ew(nb1) )
|
|
!
|
|
! ... "normalize" correction vectors psi(:,nb1:nbase+notcnv) in
|
|
! ... order to improve numerical stability of subspace diagonalization
|
|
! ... (cdiaghg) ew is used as work array :
|
|
!
|
|
! ... ew = <psi_i|psi_i>, i = nbase + 1, nbase + notcnv
|
|
!
|
|
DO n = 1, notcnv
|
|
!
|
|
nbn = nbase + n
|
|
!
|
|
IF ( npol == 1 ) THEN
|
|
!
|
|
ew(n) = ddot( 2*npw, psi(1,nbn), 1, psi(1,nbn), 1 )
|
|
!
|
|
ELSE
|
|
!
|
|
ew(n) = ddot( 2*npw, psi(1,nbn), 1, psi(1,nbn), 1 ) + &
|
|
ddot( 2*npw, psi(npwx+1,nbn), 1, psi(npwx+1,nbn), 1 )
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
CALL mp_sum( ew( 1:notcnv ), intra_bgrp_comm )
|
|
!
|
|
!$omp parallel do collapse(3)
|
|
DO n = 1, notcnv
|
|
DO ipol = 1, npol
|
|
DO m = 1, numblock
|
|
psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
|
|
MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n) = &
|
|
psi( (m-1)*blocksize+(ipol-1)*npwx+1: &
|
|
MIN(npw, m*blocksize)+(ipol-1)*npwx,nbase+n) / &
|
|
SQRT( ew(n) )
|
|
END DO
|
|
END DO
|
|
END DO
|
|
!$omp end parallel do
|
|
!
|
|
! ... here compute the hpsi and spsi of the new functions
|
|
!
|
|
CALL h_psi( npwx, npw, notcnv, psi(1,nb1), hpsi(1,nb1) ) ; nhpsi = nhpsi + notcnv
|
|
!
|
|
IF ( uspp ) CALL s_psi( npwx, npw, notcnv, psi(1,nb1), spsi(1,nb1) )
|
|
!
|
|
! ... update the reduced hamiltonian
|
|
!
|
|
CALL start_clock( 'cegterg:overlap' )
|
|
!
|
|
! we need to save the old descriptor in order to redistribute matrices
|
|
!
|
|
idesc_old = idesc
|
|
!
|
|
! ... RE-Initialize the matrix descriptor
|
|
!
|
|
CALL desc_init( nbase+notcnv, nx, la_proc, idesc, rank_ip, irc_ip, nrc_ip )
|
|
!
|
|
IF( la_proc ) THEN
|
|
|
|
! redistribute hl and sl (see dsqmred), since the dimension of the subspace has changed
|
|
!
|
|
vl = hl
|
|
DEALLOCATE( hl )
|
|
ALLOCATE( hl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate hl ', ABS(ierr) )
|
|
|
|
CALL laxlib_zsqmred( nbase, vl, idesc_old(LAX_DESC_NRCX), idesc_old, nbase+notcnv, hl, nx, idesc )
|
|
|
|
vl = sl
|
|
DEALLOCATE( sl )
|
|
ALLOCATE( sl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate sl ', ABS(ierr) )
|
|
|
|
CALL laxlib_zsqmred( nbase, vl, idesc_old(LAX_DESC_NRCX), idesc_old, nbase+notcnv, sl, nx, idesc )
|
|
|
|
DEALLOCATE( vl )
|
|
ALLOCATE( vl( nx , nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate vl ', ABS(ierr) )
|
|
|
|
END IF
|
|
!
|
|
!
|
|
CALL update_distmat( hl, psi, hpsi )
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL update_distmat( sl, psi, spsi )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL update_distmat( sl, psi, psi )
|
|
!
|
|
END IF
|
|
!
|
|
CALL stop_clock( 'cegterg:overlap' )
|
|
!
|
|
nbase = nbase + notcnv
|
|
!
|
|
! ... diagonalize the reduced hamiltonian
|
|
! Call block parallel algorithm
|
|
!
|
|
CALL start_clock( 'cegterg:diag' )
|
|
IF ( do_distr_diag_inside_bgrp ) THEN ! NB on output of pdiaghg ew and vl are the same across ortho_parent_comm
|
|
! only the first bgrp performs the diagonalization
|
|
IF( my_bgrp_id == root_bgrp_id ) CALL pdiaghg( nbase, hl, sl, nx, ew, vl, idesc )
|
|
IF( nbgrp > 1 ) THEN ! results must be brodcast to the other band groups
|
|
CALL mp_bcast( vl, root_bgrp_id, inter_bgrp_comm )
|
|
CALL mp_bcast( ew, root_bgrp_id, inter_bgrp_comm )
|
|
ENDIF
|
|
ELSE
|
|
CALL pdiaghg( nbase, hl, sl, nx, ew, vl, idesc )
|
|
END IF
|
|
CALL stop_clock( 'cegterg:diag' )
|
|
!
|
|
! ... test for convergence
|
|
!
|
|
WHERE( btype(1:nvec) == 1 )
|
|
!
|
|
conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < ethr ) )
|
|
!
|
|
ELSEWHERE
|
|
!
|
|
conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < empty_ethr ) )
|
|
!
|
|
END WHERE
|
|
! ... next line useful for band parallelization of exact exchange
|
|
IF ( nbgrp > 1 ) CALL mp_bcast(conv,root_bgrp_id,inter_bgrp_comm)
|
|
!
|
|
notcnv = COUNT( .NOT. conv(:) )
|
|
!
|
|
e(1:nvec) = ew(1:nvec)
|
|
!
|
|
! ... if overall convergence has been achieved, or the dimension of
|
|
! ... the reduced basis set is becoming too large, or in any case if
|
|
! ... we are at the last iteration refresh the basis set. i.e. replace
|
|
! ... the first nvec elements with the current estimate of the
|
|
! ... eigenvectors; set the basis dimension to nvec.
|
|
!
|
|
IF ( notcnv == 0 .OR. nbase+notcnv > nvecx .OR. dav_iter == maxter ) THEN
|
|
!
|
|
CALL start_clock( 'cegterg:last' )
|
|
!
|
|
CALL refresh_evc()
|
|
!
|
|
IF ( notcnv == 0 ) THEN
|
|
!
|
|
! ... all roots converged: return
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
EXIT iterate
|
|
!
|
|
ELSE IF ( dav_iter == maxter ) THEN
|
|
!
|
|
! ... last iteration, some roots not converged: return
|
|
!
|
|
!!!WRITE( stdout, '(5X,"WARNING: ",I5, &
|
|
!!! & " eigenvalues not converged")' ) notcnv
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
EXIT iterate
|
|
!
|
|
END IF
|
|
!
|
|
! ... refresh psi, H*psi and S*psi
|
|
!
|
|
CALL threaded_memcpy(psi, evc, nvec*npol*npwx*2)
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL refresh_spsi()
|
|
!
|
|
END IF
|
|
!
|
|
CALL refresh_hpsi()
|
|
!
|
|
! ... refresh the reduced hamiltonian
|
|
!
|
|
nbase = nvec
|
|
!
|
|
CALL desc_init( nvec, nx, la_proc, idesc, rank_ip, irc_ip, nrc_ip )
|
|
!
|
|
IF( la_proc ) THEN
|
|
!
|
|
! note that nx has been changed by desc_init
|
|
! we need to re-alloc with the new size.
|
|
!
|
|
DEALLOCATE( vl, hl, sl )
|
|
ALLOCATE( vl( nx, nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate vl ', ABS(ierr) )
|
|
ALLOCATE( hl( nx, nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate hl ', ABS(ierr) )
|
|
ALLOCATE( sl( nx, nx ), STAT=ierr )
|
|
IF( ierr /= 0 ) &
|
|
CALL errore( ' pcegterg ',' cannot allocate sl ', ABS(ierr) )
|
|
!
|
|
END IF
|
|
!
|
|
CALL set_h_from_e( )
|
|
!
|
|
CALL set_to_identity( vl, idesc )
|
|
CALL set_to_identity( sl, idesc )
|
|
!
|
|
CALL stop_clock( 'cegterg:last' )
|
|
!
|
|
END IF
|
|
!
|
|
END DO iterate
|
|
!
|
|
DEALLOCATE( vl, hl, sl )
|
|
!
|
|
DEALLOCATE( rank_ip )
|
|
DEALLOCATE( irc_ip )
|
|
DEALLOCATE( nrc_ip )
|
|
DEALLOCATE( ic_notcnv )
|
|
DEALLOCATE( notcnv_ip )
|
|
DEALLOCATE( conv )
|
|
DEALLOCATE( ew )
|
|
!
|
|
IF ( uspp ) DEALLOCATE( spsi )
|
|
!
|
|
DEALLOCATE( hpsi )
|
|
DEALLOCATE( psi )
|
|
!
|
|
CALL stop_clock( 'cegterg' )
|
|
!call print_clock( 'cegterg' )
|
|
!call print_clock( 'cegterg:init' )
|
|
!call print_clock( 'cegterg:diag' )
|
|
!call print_clock( 'cegterg:update' )
|
|
!call print_clock( 'cegterg:overlap' )
|
|
!call print_clock( 'cegterg:last' )
|
|
!
|
|
RETURN
|
|
!
|
|
!
|
|
CONTAINS
|
|
!
|
|
SUBROUTINE set_to_identity( distmat, idesc )
|
|
INTEGER, INTENT(IN) :: idesc(LAX_DESC_SIZE)
|
|
COMPLEX(DP), INTENT(OUT) :: distmat(:,:)
|
|
INTEGER :: i
|
|
distmat = ( 0_DP , 0_DP )
|
|
IF( idesc(LAX_DESC_MYC) == idesc(LAX_DESC_MYR) .AND. idesc(LAX_DESC_ACTIVE_NODE) > 0 ) THEN
|
|
DO i = 1, idesc(LAX_DESC_NC)
|
|
distmat( i, i ) = ( 1_DP , 0_DP )
|
|
END DO
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE set_to_identity
|
|
!
|
|
!
|
|
SUBROUTINE reorder_v()
|
|
!
|
|
INTEGER :: ipc
|
|
INTEGER :: nc, ic
|
|
INTEGER :: nl, npl
|
|
!
|
|
np = 0
|
|
!
|
|
notcnv_ip = 0
|
|
!
|
|
n = 0
|
|
!
|
|
DO ipc = 1, idesc(LAX_DESC_NPC)
|
|
!
|
|
nc = nrc_ip( ipc )
|
|
ic = irc_ip( ipc )
|
|
!
|
|
npl = 0
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
DO nl = 1, min( nvec - ic + 1, nc )
|
|
!
|
|
n = n + 1
|
|
!
|
|
IF ( .NOT. conv(n) ) THEN
|
|
!
|
|
! ... this root not yet converged ...
|
|
!
|
|
np = np + 1
|
|
npl = npl + 1
|
|
IF( npl == 1 ) ic_notcnv( ipc ) = np
|
|
!
|
|
! ... reorder eigenvectors so that coefficients for unconverged
|
|
! ... roots come first. This allows to use quick matrix-matrix
|
|
! ... multiplications to set a new basis vector (see below)
|
|
!
|
|
notcnv_ip( ipc ) = notcnv_ip( ipc ) + 1
|
|
!
|
|
IF ( npl /= nl ) THEN
|
|
IF( la_proc .AND. idesc(LAX_DESC_MYC) == ipc-1 ) THEN
|
|
vl( :, npl) = vl( :, nl )
|
|
END IF
|
|
END IF
|
|
!
|
|
! ... for use in g_psi
|
|
!
|
|
ew(nbase+np) = e(n)
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
END SUBROUTINE reorder_v
|
|
!
|
|
!
|
|
SUBROUTINE hpsi_dot_v()
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, ir, ic, notcl, root, np, ipol, ib
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
COMPLEX(DP), ALLOCATABLE :: ptmp( :, : )
|
|
COMPLEX(DP) :: beta
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
ALLOCATE( ptmp( npwx*npol, nx ) )
|
|
|
|
DO ipc = 1, idesc(LAX_DESC_NPC)
|
|
!
|
|
IF( notcnv_ip( ipc ) > 0 ) THEN
|
|
|
|
notcl = notcnv_ip( ipc )
|
|
ic = ic_notcnv( ipc )
|
|
|
|
beta = ZERO
|
|
|
|
DO ipr = 1, idesc(LAX_DESC_NPR)
|
|
!
|
|
nr = nrc_ip( ipr )
|
|
ir = irc_ip( ipr )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == idesc(LAX_DESC_MYR) .AND. ipc-1 == idesc(LAX_DESC_MYC) .AND. la_proc ) THEN
|
|
vtmp(:,1:notcl) = vl(:,1:notcl)
|
|
END IF
|
|
|
|
CALL mp_bcast( vtmp(:,1:notcl), root, ortho_parent_comm )
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
spsi(1, ir), kdmx, vtmp, nx, beta, psi(1,nb1+ic-1), kdmx )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
psi(1, ir), kdmx, vtmp, nx, beta, psi(1,nb1+ic-1), kdmx )
|
|
!
|
|
END IF
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
hpsi(1, ir), kdmx, vtmp, nx, beta, ptmp, kdmx )
|
|
|
|
beta = ONE
|
|
|
|
END DO
|
|
|
|
!$omp parallel do collapse(3)
|
|
DO np = 1, notcl
|
|
DO ipol = 1, npol
|
|
DO ib = 1, numblock
|
|
!
|
|
psi( (ib-1)*blocksize+(ipol-1)*npwx+1: &
|
|
MIN(npw, ib*blocksize)+(ipol-1)*npwx,nbase+np+ic-1) = &
|
|
ptmp((ib-1)*blocksize+(ipol-1)*npwx+1: &
|
|
MIN(npw, ib*blocksize)+(ipol-1)*npwx,np) - &
|
|
ew(nbase+np+ic-1) * psi((ib-1)*blocksize+(ipol-1)*npwx+1:&
|
|
MIN(npw, ib*blocksize)+(ipol-1)*npwx,nbase+np+ic-1)
|
|
!
|
|
END DO
|
|
END DO
|
|
END DO
|
|
!$omp end parallel do
|
|
!
|
|
! clean up garbage if there is any
|
|
IF (npw < npwx) psi(npw+1:npwx,nbase+ic:nbase+notcl+ic-1) = ZERO
|
|
IF (npol == 2) psi(npwx+npw+1:2*npwx,nbase+ic:nbase+notcl+ic-1) = ZERO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
|
|
DEALLOCATE( vtmp )
|
|
DEALLOCATE( ptmp )
|
|
|
|
RETURN
|
|
END SUBROUTINE hpsi_dot_v
|
|
!
|
|
!
|
|
SUBROUTINE refresh_evc( )
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, nc, ir, ic, root
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
COMPLEX(DP) :: beta
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
!
|
|
DO ipc = 1, idesc(LAX_DESC_NPC)
|
|
!
|
|
nc = nrc_ip( ipc )
|
|
ic = irc_ip( ipc )
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
nc = min( nc, nvec - ic + 1 )
|
|
!
|
|
beta = ZERO
|
|
|
|
DO ipr = 1, idesc(LAX_DESC_NPR)
|
|
!
|
|
nr = nrc_ip( ipr )
|
|
ir = irc_ip( ipr )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == idesc(LAX_DESC_MYR) .AND. ipc-1 == idesc(LAX_DESC_MYC) .AND. la_proc ) THEN
|
|
!
|
|
! this proc sends his block
|
|
!
|
|
CALL mp_bcast( vl(:,1:nc), root, ortho_parent_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
psi(1,ir), kdmx, vl, nx, beta, evc(1,ic), kdmx )
|
|
ELSE
|
|
!
|
|
! all other procs receive
|
|
!
|
|
CALL mp_bcast( vtmp(:,1:nc), root, ortho_parent_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
psi(1,ir), kdmx, vtmp, nx, beta, evc(1,ic), kdmx )
|
|
END IF
|
|
!
|
|
|
|
beta = ONE
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
|
|
RETURN
|
|
END SUBROUTINE refresh_evc
|
|
!
|
|
!
|
|
SUBROUTINE refresh_spsi( )
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, nc, ir, ic, root
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
COMPLEX(DP) :: beta
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
!
|
|
DO ipc = 1, idesc(LAX_DESC_NPC)
|
|
!
|
|
nc = nrc_ip( ipc )
|
|
ic = irc_ip( ipc )
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
nc = min( nc, nvec - ic + 1 )
|
|
!
|
|
beta = ZERO
|
|
!
|
|
DO ipr = 1, idesc(LAX_DESC_NPR)
|
|
!
|
|
nr = nrc_ip( ipr )
|
|
ir = irc_ip( ipr )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == idesc(LAX_DESC_MYR) .AND. ipc-1 == idesc(LAX_DESC_MYC) .AND. la_proc ) THEN
|
|
!
|
|
! this proc sends his block
|
|
!
|
|
CALL mp_bcast( vl(:,1:nc), root, ortho_parent_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
spsi(1,ir), kdmx, vl, nx, beta, psi(1,nvec+ic), kdmx )
|
|
ELSE
|
|
!
|
|
! all other procs receive
|
|
!
|
|
CALL mp_bcast( vtmp(:,1:nc), root, ortho_parent_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
spsi(1,ir), kdmx, vtmp, nx, beta, psi(1,nvec+ic), kdmx )
|
|
END IF
|
|
!
|
|
beta = ONE
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
CALL threaded_memcpy(spsi, psi(1,nvec+1), nvec*npol*npwx*2)
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
|
|
RETURN
|
|
END SUBROUTINE refresh_spsi
|
|
!
|
|
!
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|
!
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SUBROUTINE refresh_hpsi( )
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!
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|
INTEGER :: ipc, ipr
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INTEGER :: nr, nc, ir, ic, root
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COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
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COMPLEX(DP) :: beta
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|
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ALLOCATE( vtmp( nx, nx ) )
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!
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DO ipc = 1, idesc(LAX_DESC_NPC)
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!
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nc = nrc_ip( ipc )
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ic = irc_ip( ipc )
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!
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IF( ic <= nvec ) THEN
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!
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nc = min( nc, nvec - ic + 1 )
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!
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beta = ZERO
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!
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DO ipr = 1, idesc(LAX_DESC_NPR)
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!
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nr = nrc_ip( ipr )
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ir = irc_ip( ipr )
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!
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root = rank_ip( ipr, ipc )
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IF( ipr-1 == idesc(LAX_DESC_MYR) .AND. ipc-1 == idesc(LAX_DESC_MYC) .AND. la_proc ) THEN
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!
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! this proc sends his block
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!
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CALL mp_bcast( vl(:,1:nc), root, ortho_parent_comm )
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CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
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hpsi(1,ir), kdmx, vl, nx, beta, psi(1,nvec+ic), kdmx )
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ELSE
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!
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! all other procs receive
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!
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CALL mp_bcast( vtmp(:,1:nc), root, ortho_parent_comm )
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CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
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hpsi(1,ir), kdmx, vtmp, nx, beta, psi(1,nvec+ic), kdmx )
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END IF
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!
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beta = ONE
|
|
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END DO
|
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!
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|
END IF
|
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!
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|
END DO
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!
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DEALLOCATE( vtmp )
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!
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CALL threaded_memcpy(hpsi, psi(1,nvec+1), nvec*npol*npwx*2)
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!
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|
RETURN
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END SUBROUTINE refresh_hpsi
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!
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|
!
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SUBROUTINE compute_distmat( dm, v, w )
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!
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|
! This subroutine compute <vi|wj> and store the
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|
! result in distributed matrix dm
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!
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|
INTEGER :: ipc, ipr
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|
INTEGER :: nr, nc, ir, ic, root
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|
COMPLEX(DP), INTENT(OUT) :: dm( :, : )
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|
COMPLEX(DP) :: v(:,:), w(:,:)
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COMPLEX(DP), ALLOCATABLE :: work( :, : )
|
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!
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|
ALLOCATE( work( nx, nx ) )
|
|
!
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|
work = ZERO
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|
!
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|
! Only upper triangle is computed, then the matrix is hermitianized
|
|
!
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|
DO ipc = 1, idesc(LAX_DESC_NPC) ! loop on column procs
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!
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|
nc = nrc_ip( ipc )
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ic = irc_ip( ipc )
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!
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|
DO ipr = 1, ipc ! idesc(LAX_DESC_NPR) ! ipc ! use symmetry for the loop on row procs
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|
!
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|
nr = nrc_ip( ipr )
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|
ir = irc_ip( ipr )
|
|
!
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|
! rank of the processor for which this block (ipr,ipc) is destinated
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
! use blas subs. on the matrix block
|
|
|
|
CALL ZGEMM( 'C', 'N', nr, nc, kdim, ONE , &
|
|
v(1,ir), kdmx, w(1,ic), kdmx, ZERO, work, nx )
|
|
|
|
! accumulate result on dm of root proc.
|
|
|
|
CALL mp_root_sum( work, dm, root, ortho_parent_comm )
|
|
|
|
END DO
|
|
!
|
|
END DO
|
|
if (ortho_parent_comm.ne.intra_bgrp_comm .and. nbgrp > 1) dm = dm/nbgrp
|
|
!
|
|
! The matrix is hermitianized using upper triangle
|
|
!
|
|
CALL laxlib_zsqmher( nbase, dm, nx, idesc )
|
|
!
|
|
DEALLOCATE( work )
|
|
!
|
|
RETURN
|
|
END SUBROUTINE compute_distmat
|
|
!
|
|
!
|
|
SUBROUTINE update_distmat( dm, v, w )
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, nc, ir, ic, root, icc, ii
|
|
COMPLEX(DP) :: dm( :, : )
|
|
COMPLEX(DP) :: v(:,:), w(:,:)
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
!
|
|
vtmp = ZERO
|
|
!
|
|
DO ipc = 1, idesc(LAX_DESC_NPC)
|
|
!
|
|
nc = nrc_ip( ipc )
|
|
ic = irc_ip( ipc )
|
|
!
|
|
IF( ic+nc-1 >= nb1 ) THEN
|
|
!
|
|
nc = MIN( nc, ic+nc-1 - nb1 + 1 )
|
|
IF( ic >= nb1 ) THEN
|
|
ii = ic
|
|
icc = 1
|
|
ELSE
|
|
ii = nb1
|
|
icc = nb1-ic+1
|
|
END IF
|
|
!
|
|
! icc to nc is the local index of the unconverged bands
|
|
! ii is the global index of the first unconverged bands
|
|
!
|
|
DO ipr = 1, ipc ! idesc(LAX_DESC_NPR) use symmetry
|
|
!
|
|
nr = nrc_ip( ipr )
|
|
ir = irc_ip( ipr )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
CALL ZGEMM( 'C', 'N', nr, nc, kdim, ONE, v(1, ir), &
|
|
kdmx, w(1,ii), kdmx, ZERO, vtmp, nx )
|
|
IF (ortho_parent_comm.ne.intra_bgrp_comm .and. nbgrp > 1) vtmp = vtmp/nbgrp
|
|
!
|
|
IF( (idesc(LAX_DESC_ACTIVE_NODE) > 0) .AND. &
|
|
(ipr-1 == idesc(LAX_DESC_MYR)) .AND. (ipc-1 == idesc(LAX_DESC_MYC)) ) THEN
|
|
CALL mp_root_sum( vtmp(:,1:nc), dm(:,icc:icc+nc-1), root, ortho_parent_comm )
|
|
ELSE
|
|
CALL mp_root_sum( vtmp(:,1:nc), dm, root, ortho_parent_comm )
|
|
END IF
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
CALL laxlib_zsqmher( nbase+notcnv, dm, nx, idesc )
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
RETURN
|
|
END SUBROUTINE update_distmat
|
|
!
|
|
!
|
|
SUBROUTINE set_e_from_h()
|
|
INTEGER :: nc, ic, i
|
|
e(1:nbase) = 0_DP
|
|
IF( idesc(LAX_DESC_MYC) == idesc(LAX_DESC_MYR) .AND. la_proc ) THEN
|
|
nc = idesc(LAX_DESC_NC)
|
|
ic = idesc(LAX_DESC_IC)
|
|
DO i = 1, nc
|
|
e( i + ic - 1 ) = REAL( hl( i, i ) )
|
|
END DO
|
|
END IF
|
|
CALL mp_sum( e(1:nbase), ortho_parent_comm )
|
|
RETURN
|
|
END SUBROUTINE set_e_from_h
|
|
!
|
|
SUBROUTINE set_h_from_e()
|
|
INTEGER :: nc, ic, i
|
|
IF( la_proc ) THEN
|
|
hl = ZERO
|
|
IF( idesc(LAX_DESC_MYC) == idesc(LAX_DESC_MYR) ) THEN
|
|
nc = idesc(LAX_DESC_NC)
|
|
ic = idesc(LAX_DESC_IC)
|
|
DO i = 1, nc
|
|
hl(i,i) = CMPLX( e( i + ic - 1 ), 0_DP ,kind=DP)
|
|
END DO
|
|
END IF
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE set_h_from_e
|
|
!
|
|
END SUBROUTINE pcegterg
|