mirror of https://gitlab.com/QEF/q-e.git
1433 lines
39 KiB
Fortran
1433 lines
39 KiB
Fortran
!
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! Copyright (C) 2001-2006 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE cegterg( npw, npwx, nvec, nvecx, evc, ethr, &
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uspp, e, btype, notcnv, lrot, dav_iter )
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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 kinds, ONLY : DP
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USE noncollin_module, ONLY : noncolin, npol
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USE bp, ONLY : lelfield
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USE control_flags, ONLY : use_distpara_diago
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: npw, npwx, nvec, nvecx
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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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! k-point considered
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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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!
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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, 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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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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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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REAL(DP), ALLOCATABLE :: ew(:)
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! eigenvalues of the reduced hamiltonian
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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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!
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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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EXTERNAL h_psi_nc, s_psi_nc
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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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IF( use_distpara_diago ) THEN
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!
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! use data distributed subroutine, see below.
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!
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CALL pcegterg( npw, npwx, nvec, nvecx, evc, ethr, &
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uspp, e, btype, notcnv, lrot, dav_iter )
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!
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RETURN
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!
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END IF
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!
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CALL start_clock( 'cegterg' )
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!
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IF ( nvec > nvecx / 2 ) CALL errore( 'cegter', '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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ALLOCATE( psi( npwx, npol, nvecx ) )
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ALLOCATE( hpsi( npwx, npol, nvecx ) )
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!
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IF ( uspp ) ALLOCATE( spsi( npwx, npol, nvecx ) )
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!
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ALLOCATE( sc( nvecx, nvecx ) )
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ALLOCATE( hc( nvecx, nvecx ) )
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ALLOCATE( vc( nvecx, nvecx ) )
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ALLOCATE( ew( nvecx ) )
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ALLOCATE( conv( nvec ) )
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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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IF ( uspp ) spsi = ZERO
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!
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hpsi = ZERO
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psi = ZERO
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psi(:,:,1:nvec) = evc(:,:,1:nvec)
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!
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! ... hpsi contains h times the basis vectors
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!
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IF ( noncolin ) THEN
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!
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CALL h_psi_nc( npwx, npw, nvec, psi, hpsi )
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!
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IF ( lelfield ) CALL h_epsi_her_apply( npwx, npw, nvec, psi, hpsi )
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IF ( uspp ) CALL s_psi_nc( npwx, npw, nvec, psi, spsi )
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!
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ELSE
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!
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CALL h_psi( npwx, npw, nvec, psi, hpsi )
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!
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IF ( lelfield ) CALL h_epsi_her_apply( npwx, npw, nvec, psi, hpsi )
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IF ( uspp ) CALL s_psi( npwx, npw, nvec, psi, spsi )
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!
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END IF
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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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hc(:,:) = ZERO
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sc(:,:) = ZERO
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vc(:,:) = ZERO
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!
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CALL ZGEMM( 'C', 'N', nbase, nbase, kdim, ONE, &
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psi, kdmx, hpsi, kdmx, ZERO, hc, nvecx )
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!
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CALL reduce( 2*nbase*nvecx, hc )
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!
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IF ( uspp ) THEN
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!
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CALL ZGEMM( 'C', 'N', nbase, nbase, kdim, ONE, &
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psi, kdmx, spsi, kdmx, ZERO, sc, nvecx )
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!
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ELSE
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!
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CALL ZGEMM( 'C', 'N', nbase, nbase, kdim, ONE, &
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psi, kdmx, psi, kdmx, ZERO, sc, nvecx )
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!
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END IF
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!
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CALL reduce( 2*nbase*nvecx, sc )
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!
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IF ( lrot ) THEN
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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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ELSE
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!
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! ... diagonalize the reduced hamiltonian
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!
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CALL cdiaghg( nbase, nvec, hc, sc, nvecx, ew, vc )
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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
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!
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CALL start_clock( '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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IF ( uspp ) THEN
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!
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CALL ZGEMM( 'N', 'N', kdim, notcnv, nbase, ONE, spsi, &
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kdmx, vc, nvecx, ZERO, psi(1,1,nb1), kdmx )
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!
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ELSE
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!
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CALL ZGEMM( 'N', 'N', kdim, notcnv, nbase, ONE, psi, &
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kdmx, vc, nvecx, ZERO, psi(1,1,nb1), kdmx )
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!
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END IF
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!
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DO np = 1, notcnv
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!
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psi(:,:,nbase+np) = - ew(nbase+np)*psi(:,:,nbase+np)
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!
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END DO
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!
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CALL ZGEMM( 'N', 'N', kdim, notcnv, nbase, ONE, hpsi, &
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kdmx, vc, nvecx, ONE, psi(1,1,nb1), kdmx )
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!
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CALL stop_clock( '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(1,1,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(1,1,nbn), 1, psi(1,1,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(1,1,nbn), 1, psi(1,1,nbn), 1 ) + &
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DDOT( 2*npw, psi(1,2,nbn), 1, psi(1,2,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 reduce( notcnv, ew )
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!
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DO n = 1, notcnv
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!
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psi(:,:,nbase+n) = psi(:,:,nbase+n) / SQRT( ew(n) )
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!
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END 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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IF ( noncolin ) THEN
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!
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CALL h_psi_nc( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( lelfield ) &
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CALL h_epsi_her_apply( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( uspp ) &
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CALL s_psi_nc( npwx, npw, notcnv, psi(1,1,nb1), spsi(1,1,nb1) )
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!
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ELSE
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!
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CALL h_psi( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( lelfield ) &
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CALL h_epsi_her_apply( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( uspp ) &
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CALL s_psi( npwx, npw, notcnv, psi(1,1,nb1), spsi(1,1,nb1) )
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!
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END IF
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!
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! ... update the reduced hamiltonian
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!
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CALL start_clock( 'overlap' )
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!
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CALL ZGEMM( 'C', 'N', nbase+notcnv, notcnv, kdim, ONE, psi, &
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kdmx, hpsi(1,1,nb1), kdmx, ZERO, hc(1,nb1), nvecx )
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!
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CALL reduce( 2*nvecx*notcnv, hc(1,nb1) )
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!
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IF ( uspp ) THEN
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!
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CALL ZGEMM( 'C', 'N', nbase+notcnv, notcnv, kdim, ONE, psi, &
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kdmx, spsi(1,1,nb1), kdmx, ZERO, sc(1,nb1), nvecx )
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!
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ELSE
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!
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CALL ZGEMM( 'C', 'N', nbase+notcnv, notcnv, kdim, ONE, psi, &
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kdmx, psi(1,1,nb1), kdmx, ZERO, sc(1,nb1), nvecx )
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!
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END IF
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!
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CALL reduce( 2*nvecx*notcnv, sc(1,nb1) )
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!
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CALL stop_clock( 'overlap' )
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!
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nbase = nbase + notcnv
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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 )
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sc(n,n) = CMPLX( REAL( sc(n,n) ), 0.D0 )
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!
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DO m = n + 1, nbase
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!
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hc(m,n) = CONJG( hc(n,m) )
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sc(m,n) = CONJG( sc(n,m) )
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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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! ... diagonalize the reduced hamiltonian
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!
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CALL cdiaghg( nbase, nvec, hc, sc, nvecx, ew, vc )
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!
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! ... test for convergence
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!
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WHERE( btype(1:nvec) == 1 )
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!
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conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < ethr ) )
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!
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ELSEWHERE
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!
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conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < empty_ethr ) )
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!
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END WHERE
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!
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notcnv = COUNT( .NOT. conv(:) )
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!
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e(1:nvec) = ew(1:nvec)
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!
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! ... if overall convergence has been achieved, or the dimension of
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! ... the reduced basis set is becoming too large, or in any case if
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! ... we are at the last iteration refresh the basis set. i.e. replace
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! ... the first nvec elements with the current estimate of the
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! ... eigenvectors; set the basis dimension to nvec.
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!
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IF ( notcnv == 0 .OR. &
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nbase+notcnv > nvecx .OR. dav_iter == maxter ) THEN
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!
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CALL start_clock( 'last' )
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!
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CALL ZGEMM( 'N', 'N', kdim, nvec, nbase, ONE, &
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psi, kdmx, vc, nvecx, ZERO, evc, kdmx )
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!
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IF ( notcnv == 0 ) THEN
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!
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! ... all roots converged: return
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!
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CALL stop_clock( 'last' )
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!
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EXIT iterate
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!
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ELSE IF ( dav_iter == maxter ) THEN
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!
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! ... last iteration, some roots not converged: return
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!
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!!!WRITE( stdout, '(5X,"WARNING: ",I5, &
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!!! & " eigenvalues not converged")' ) notcnv
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!
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CALL stop_clock( 'last' )
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!
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EXIT iterate
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!
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END IF
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!
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! ... refresh psi, H*psi and S*psi
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!
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psi(:,:,1:nvec) = evc(:,:,1:nvec)
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!
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IF ( uspp ) THEN
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!
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CALL ZGEMM( 'N', 'N', kdim, nvec, nbase, ONE, spsi, &
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kdmx, vc, nvecx, ZERO, psi(1,1,nvec+1), kdmx )
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!
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spsi(:,:,1:nvec) = psi(:,:,nvec+1:nvec+nvec)
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!
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END IF
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!
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CALL ZGEMM( 'N', 'N', kdim, nvec, nbase, ONE, hpsi, &
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kdmx, vc, nvecx, ZERO, psi(1,1,nvec+1), kdmx )
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!
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hpsi(:,:,1:nvec) = psi(:,:,nvec+1:nvec+nvec)
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!
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! ... refresh the reduced hamiltonian
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!
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nbase = nvec
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!
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hc(:,1:nbase) = ZERO
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sc(:,1:nbase) = ZERO
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vc(:,1:nbase) = ZERO
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!
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DO n = 1, nbase
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!
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! hc(n,n) = REAL( e(n) )
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hc(n,n) = CMPLX( e(n), 0.0_DP )
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!
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sc(n,n) = ONE
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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 stop_clock( 'last' )
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!
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END IF
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!
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END DO iterate
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!
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DEALLOCATE( conv )
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DEALLOCATE( ew )
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DEALLOCATE( vc )
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DEALLOCATE( hc )
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DEALLOCATE( sc )
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!
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IF ( uspp ) DEALLOCATE( spsi )
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!
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DEALLOCATE( hpsi )
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DEALLOCATE( psi )
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!
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CALL stop_clock( 'cegterg' )
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!
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RETURN
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!
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END SUBROUTINE cegterg
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|
|
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!
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! Subroutine with distributed matrixes
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! (written by Carlo Cavazzoni)
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!
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!----------------------------------------------------------------------------
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SUBROUTINE pcegterg( npw, npwx, nvec, nvecx, evc, ethr, &
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uspp, e, btype, notcnv, lrot, dav_iter )
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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 uspp matrix, evc is a complex vector
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!
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout
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USE mp_global, ONLY : npool, nproc_pool, me_pool, root_pool, &
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intra_pool_comm, init_ortho_group, me_image, &
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ortho_comm, np_ortho, me_ortho, ortho_comm_id, leg_ortho
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USE descriptors, ONLY : descla_siz_ , descla_init , lambda_node_ , la_nx_ , la_nrl_ , la_n_ , &
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ilac_ , ilar_ , nlar_ , nlac_ , la_npc_ , la_npr_ , la_me_ , la_comm_ , &
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la_myr_ , la_myc_ , nlax_
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USE parallel_toolkit, ONLY : zsqmred, zsqmher, zsqmdst
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USE mp, ONLY : mp_bcast, mp_root_sum, mp_sum, mp_barrier, mp_end
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USE noncollin_module, ONLY : noncolin, npol
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USE bp, ONLY : lelfield
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!
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IMPLICIT NONE
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!
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INTEGER, INTENT(IN) :: npw, npwx, nvec, nvecx
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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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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: root improvement is stopped,
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! when two consecutive estimates of the root differ by less than ethr.
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LOGICAL, INTENT(IN) :: uspp
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! if .FALSE. : S|psi> not needed
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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 be 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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!
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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, 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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! do-loop counters
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REAL(DP), ALLOCATABLE :: ew(:)
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COMPLEX(DP), ALLOCATABLE :: hl(:,:), sl(:,:), vl(:,:)
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! Hamiltonian on the reduced basis
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! S matrix on the reduced basis
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! eigenvectors of the Hamiltonian
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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 :: desc( descla_siz_ ), desc_old( descla_siz_ )
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INTEGER, ALLOCATABLE :: desc_ip( :, :, : )
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INTEGER, ALLOCATABLE :: rank_ip( :, : )
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! matrix distribution descriptors
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INTEGER :: nx
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! maximum local block dimension
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LOGICAL :: la_proc
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! flag to distinguish procs involved in linear algebra
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INTEGER, ALLOCATABLE :: notcnv_ip( : )
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INTEGER, ALLOCATABLE :: ic_notcnv( : )
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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,psi,spsi)
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! calculates S|psi> (if needed)
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! Vectors psi,hpsi,spsi are dimensioned (npwx,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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!
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CALL start_clock( 'cegterg' )
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!
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IF ( nvec > nvecx / 2 ) CALL errore( 'regter', '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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ALLOCATE( psi( npwx, npol, nvecx ) )
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ALLOCATE( hpsi( npwx, npol, nvecx ) )
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!
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IF ( uspp ) ALLOCATE( spsi( npwx, npol, nvecx ) )
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!
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! ... Initialize the matrix descriptor
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!
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ALLOCATE( ic_notcnv( np_ortho(2) ) )
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ALLOCATE( notcnv_ip( np_ortho(2) ) )
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ALLOCATE( desc_ip( descla_siz_ , np_ortho(1), np_ortho(2) ) )
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ALLOCATE( rank_ip( np_ortho(1), np_ortho(2) ) )
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!
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CALL desc_init( nvec, desc, desc_ip )
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!
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IF( la_proc ) THEN
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!
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! only procs involved in the diagonalization need to allocate local
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! matrix block.
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!
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ALLOCATE( vl( nx , nx ) )
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ALLOCATE( sl( nx , nx ) )
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ALLOCATE( hl( nx , nx ) )
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!
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ELSE
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!
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ALLOCATE( vl( 1 , 1 ) )
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ALLOCATE( sl( 1 , 1 ) )
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ALLOCATE( hl( 1 , 1 ) )
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!
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END IF
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!
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ALLOCATE( ew( nvecx ) )
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ALLOCATE( conv( nvec ) )
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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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IF ( uspp ) spsi = ZERO
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!
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hpsi = ZERO
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psi = ZERO
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psi(:,:,1:nvec) = evc(:,:,1:nvec)
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!
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! ... hpsi contains h times the basis vectors
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!
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IF ( noncolin ) THEN
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!
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CALL h_psi_nc( npwx, npw, nvec, psi, hpsi )
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!
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IF ( lelfield ) CALL h_epsi_her_apply( npwx, npw, nvec, psi, hpsi )
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IF ( uspp ) CALL s_psi_nc( npwx, npw, nvec, psi, spsi )
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!
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ELSE
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!
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CALL h_psi( npwx, npw, nvec, psi, hpsi )
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!
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IF ( lelfield ) CALL h_epsi_her_apply( npwx, npw, nvec, psi, hpsi )
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IF ( uspp ) CALL s_psi( npwx, npw, nvec, psi, spsi )
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!
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END IF
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!
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! ... hl contains the projection of the hamiltonian onto the reduced
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! ... space, vl contains the eigenvectors of hl. Remember hl, vl and sl
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! ... are all distributed across processors, global replicated matrixes
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! ... here are never allocated
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!
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CALL compute_distmat( hl, psi, hpsi )
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!
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IF ( uspp ) THEN
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!
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CALL compute_distmat( sl, psi, spsi )
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!
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ELSE
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!
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CALL compute_distmat( sl, psi, psi )
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!
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END IF
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!
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IF ( lrot ) THEN
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!
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CALL set_e_from_h()
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!
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CALL set_to_identity( vl, desc )
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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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! Calling block parallel algorithm
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!
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CALL pcdiaghg( nbase, hl, sl, nx, ew, vl, desc )
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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
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!
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CALL start_clock( 'update' )
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!
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CALL reorder_v()
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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 hpsi_dot_v()
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!
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CALL stop_clock( '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(1,1,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(1,1,nbn), 1, psi(1,1,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(1,1,nbn), 1, psi(1,1,nbn), 1 ) + &
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DDOT( 2*npw, psi(1,2,nbn), 1, psi(1,2,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 reduce( notcnv, ew )
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!
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DO n = 1, notcnv
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!
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psi(:,:,nbase+n) = psi(:,:,nbase+n) / SQRT( ew(n) )
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!
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END 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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IF ( noncolin ) THEN
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!
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CALL h_psi_nc( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( lelfield ) &
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CALL h_epsi_her_apply( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( uspp ) &
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CALL s_psi_nc( npwx, npw, notcnv, psi(1,1,nb1), spsi(1,1,nb1) )
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!
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ELSE
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!
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CALL h_psi( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( lelfield ) &
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CALL h_epsi_her_apply( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
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!
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IF ( uspp ) &
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CALL s_psi( npwx, npw, notcnv, psi(1,1,nb1), spsi(1,1,nb1) )
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!
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END IF
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!
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! ... update the reduced hamiltonian
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!
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! we need to save the old descriptor in order to redistribute marixes
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!
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desc_old = desc
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!
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! ... RE-Initialize the matrix descriptor
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!
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CALL desc_init( nbase+notcnv, desc, desc_ip )
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!
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IF( la_proc ) THEN
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! redistribute hl and sl (see dsqmred), since the dimension of the subspace has changed
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!
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vl = hl
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DEALLOCATE( hl )
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ALLOCATE( hl( nx , nx ) )
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CALL zsqmred( nbase, vl, desc_old( nlax_ ), desc_old, nbase+notcnv, hl, nx, desc )
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vl = sl
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DEALLOCATE( sl )
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ALLOCATE( sl( nx , nx ) )
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CALL zsqmred( nbase, vl, desc_old( nlax_ ), desc_old, nbase+notcnv, sl, nx, desc )
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DEALLOCATE( vl )
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ALLOCATE( vl( nx , nx ) )
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END IF
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!
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CALL start_clock( 'uspp' )
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!
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CALL update_distmat( hl, psi, hpsi )
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!
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IF ( uspp ) THEN
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!
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CALL update_distmat( sl, psi, spsi )
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!
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ELSE
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!
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CALL update_distmat( sl, psi, psi )
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!
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END IF
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!
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CALL stop_clock( 'uspp' )
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!
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nbase = nbase + notcnv
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!
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! ... diagonalize the reduced hamiltonian
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! Call block parallel algorithm
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!
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CALL pcdiaghg( nbase, hl, sl, nx, ew, vl, desc )
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!
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! ... test for convergence
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!
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WHERE( btype(1:nvec) == 1 )
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!
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conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < ethr ) )
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!
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ELSEWHERE
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!
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conv(1:nvec) = ( ( ABS( ew(1:nvec) - e(1:nvec) ) < empty_ethr ) )
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!
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END WHERE
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!
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notcnv = COUNT( .NOT. conv(:) )
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!
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e(1:nvec) = ew(1:nvec)
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!
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! ... if overall convergence has been achieved, or the dimension of
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! ... the reduced basis set is becoming too large, or in any case if
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! ... we are at the last iteration refresh the basis set. i.e. replace
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! ... the first nvec elements with the current estimate of the
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! ... eigenvectors; set the basis dimension to nvec.
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!
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IF ( notcnv == 0 .OR. nbase+notcnv > nvecx .OR. dav_iter == maxter ) THEN
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!
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CALL start_clock( 'last' )
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!
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CALL refresh_evc()
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!
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IF ( notcnv == 0 ) THEN
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!
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! ... all roots converged: return
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!
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CALL stop_clock( 'last' )
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!
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EXIT iterate
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!
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ELSE IF ( dav_iter == maxter ) THEN
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!
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! ... last iteration, some roots not converged: return
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!
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!!!WRITE( stdout, '(5X,"WARNING: ",I5, &
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!!! & " eigenvalues not converged")' ) notcnv
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!
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CALL stop_clock( 'last' )
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!
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EXIT iterate
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!
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END IF
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!
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! ... refresh psi, H*psi and S*psi
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!
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psi(:,:,1:nvec) = evc(:,:,1:nvec)
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!
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IF ( uspp ) THEN
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!
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CALL refresh_spsi()
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!
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END IF
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!
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CALL refresh_hpsi()
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!
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! ... refresh the reduced hamiltonian
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!
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nbase = nvec
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!
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CALL desc_init( nvec, desc, desc_ip )
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!
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IF( la_proc ) THEN
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!
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! note that nx has been changed by desc_init
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! we need to re-alloc with the new size.
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!
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DEALLOCATE( vl, hl, sl )
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ALLOCATE( vl( nx, nx ) )
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ALLOCATE( hl( nx, nx ) )
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ALLOCATE( sl( nx, nx ) )
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!
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END IF
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!
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CALL set_h_from_e( )
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!
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CALL set_to_identity( vl, desc )
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CALL set_to_identity( sl, desc )
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!
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CALL stop_clock( 'last' )
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!
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END IF
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!
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END DO iterate
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!
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DEALLOCATE( vl, hl, sl )
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!
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DEALLOCATE( rank_ip )
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DEALLOCATE( ic_notcnv )
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DEALLOCATE( desc_ip )
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DEALLOCATE( notcnv_ip )
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DEALLOCATE( conv )
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DEALLOCATE( ew )
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!
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IF ( uspp ) DEALLOCATE( spsi )
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!
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DEALLOCATE( hpsi )
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DEALLOCATE( psi )
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!
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CALL stop_clock( 'cegterg' )
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!
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RETURN
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!
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!
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CONTAINS
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!
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!
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SUBROUTINE desc_init( nsiz, desc, desc_ip )
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!
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INTEGER, INTENT(IN) :: nsiz
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INTEGER, INTENT(OUT) :: desc(:)
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INTEGER, INTENT(OUT) :: desc_ip(:,:,:)
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INTEGER :: i, j, rank
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INTEGER :: coor_ip( 2 )
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!
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CALL descla_init( desc, nsiz, nsiz, np_ortho, me_ortho, ortho_comm, ortho_comm_id )
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!
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nx = desc( nlax_ )
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!
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DO j = 0, desc( la_npc_ ) - 1
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DO i = 0, desc( la_npr_ ) - 1
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coor_ip( 1 ) = i
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coor_ip( 2 ) = j
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CALL descla_init( desc_ip(:,i+1,j+1), desc( la_n_ ), desc( la_nx_ ), &
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np_ortho, coor_ip, ortho_comm, 1 )
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CALL GRID2D_RANK( 'R', desc( la_npr_ ), desc( la_npc_ ), i, j, rank )
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rank_ip( i+1, j+1 ) = rank * leg_ortho
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END DO
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END DO
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!
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la_proc = .FALSE.
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IF( desc( lambda_node_ ) > 0 ) la_proc = .TRUE.
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!
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RETURN
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END SUBROUTINE desc_init
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!
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!
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SUBROUTINE set_to_identity( distmat, desc )
|
|
INTEGER, INTENT(IN) :: desc(:)
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COMPLEX(DP), INTENT(OUT) :: distmat(:,:)
|
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INTEGER :: i
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distmat = ( 0_DP , 0_DP )
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IF( desc( la_myc_ ) == desc( la_myr_ ) .AND. desc( lambda_node_ ) > 0 ) THEN
|
|
DO i = 1, desc( nlac_ )
|
|
distmat( i, i ) = ( 1_DP , 0_DP )
|
|
END DO
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE set_to_identity
|
|
!
|
|
!
|
|
SUBROUTINE reorder_v()
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nc, ic
|
|
INTEGER :: nl, npl
|
|
!
|
|
np = 0
|
|
!
|
|
notcnv_ip = 0
|
|
!
|
|
n = 0
|
|
!
|
|
DO ipc = 1, desc( la_npc_ )
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, 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. desc( la_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, nc, ir, ic, notcl, root, np
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
COMPLEX(DP), ALLOCATABLE :: ptmp( :, :, : )
|
|
COMPLEX(DP) :: beta
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
ALLOCATE( ptmp( npwx, npol, nx ) )
|
|
|
|
DO ipc = 1, desc( la_npc_ )
|
|
!
|
|
IF( notcnv_ip( ipc ) > 0 ) THEN
|
|
|
|
notcl = notcnv_ip( ipc )
|
|
ic = ic_notcnv( ipc )
|
|
|
|
ptmp = ZERO
|
|
beta = ZERO
|
|
|
|
DO ipr = 1, desc( la_npr_ )
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == desc( la_myr_ ) .AND. ipc-1 == desc( la_myc_ ) .AND. la_proc ) THEN
|
|
vtmp(:,1:notcl) = vl(:,1:notcl)
|
|
END IF
|
|
|
|
CALL mp_bcast( vtmp(:,1:notcl), root, intra_pool_comm )
|
|
!
|
|
IF ( uspp ) THEN
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
spsi( 1, 1, ir ), kdmx, vtmp, nx, beta, psi(1,1,nb1+ic-1), kdmx )
|
|
!
|
|
ELSE
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
psi( 1, 1, ir ), kdmx, vtmp, nx, beta, psi(1,1,nb1+ic-1), kdmx )
|
|
!
|
|
END IF
|
|
!
|
|
CALL ZGEMM( 'N', 'N', kdim, notcl, nr, ONE, &
|
|
hpsi( 1, 1, ir ), kdmx, vtmp, nx, ONE, ptmp, kdmx )
|
|
|
|
beta = ONE
|
|
|
|
END DO
|
|
|
|
DO np = 1, notcl
|
|
!
|
|
psi(:,:,nbase+np+ic-1) = ptmp(:,:,np) - ew(nbase+np+ic-1) * psi(:,:,nbase+np+ic-1)
|
|
!
|
|
END DO
|
|
!
|
|
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, desc( la_npc_ )
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, ipc )
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
nc = min( nc, nvec - ic + 1 )
|
|
!
|
|
beta = ZERO
|
|
|
|
DO ipr = 1, desc( la_npr_ )
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == desc( la_myr_ ) .AND. ipc-1 == desc( la_myc_ ) .AND. la_proc ) THEN
|
|
!
|
|
! this proc sends his block
|
|
!
|
|
CALL mp_bcast( vl(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
psi(1,1,ir), kdmx, vl, nx, beta, evc(1,1,ic), kdmx )
|
|
ELSE
|
|
!
|
|
! all other procs receive
|
|
!
|
|
CALL mp_bcast( vtmp(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
psi(1,1,ir), kdmx, vtmp, nx, beta, evc(1,1,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, desc( la_npc_ )
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, ipc )
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
nc = min( nc, nvec - ic + 1 )
|
|
!
|
|
beta = ZERO
|
|
!
|
|
DO ipr = 1, desc( la_npr_ )
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == desc( la_myr_ ) .AND. ipc-1 == desc( la_myc_ ) .AND. la_proc ) THEN
|
|
!
|
|
! this proc sends his block
|
|
!
|
|
CALL mp_bcast( vl(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
spsi(1,1,ir), kdmx, vl, nx, beta, psi(1,1,nvec+ic), kdmx )
|
|
ELSE
|
|
!
|
|
! all other procs receive
|
|
!
|
|
CALL mp_bcast( vtmp(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
spsi(1,1,ir), kdmx, vtmp, nx, beta, psi(1,1,nvec+ic), kdmx )
|
|
END IF
|
|
!
|
|
beta = ONE
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
spsi(:,:,1:nvec) = psi(:,:,nvec+1:nvec+nvec)
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
|
|
RETURN
|
|
END SUBROUTINE refresh_spsi
|
|
!
|
|
!
|
|
!
|
|
SUBROUTINE refresh_hpsi( )
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, nc, ir, ic, root
|
|
COMPLEX(DP), ALLOCATABLE :: vtmp( :, : )
|
|
COMPLEX(DP) :: beta
|
|
|
|
ALLOCATE( vtmp( nx, nx ) )
|
|
!
|
|
DO ipc = 1, desc( la_npc_ )
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, ipc )
|
|
!
|
|
IF( ic <= nvec ) THEN
|
|
!
|
|
nc = min( nc, nvec - ic + 1 )
|
|
!
|
|
beta = ZERO
|
|
!
|
|
DO ipr = 1, desc( la_npr_ )
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
IF( ipr-1 == desc( la_myr_ ) .AND. ipc-1 == desc( la_myc_ ) .AND. la_proc ) THEN
|
|
!
|
|
! this proc sends his block
|
|
!
|
|
CALL mp_bcast( vl(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
hpsi(1,1,ir), kdmx, vl, nx, beta, psi(1,1,nvec+ic), kdmx )
|
|
ELSE
|
|
!
|
|
! all other procs receive
|
|
!
|
|
CALL mp_bcast( vtmp(:,1:nc), root, intra_pool_comm )
|
|
CALL ZGEMM( 'N', 'N', kdim, nc, nr, ONE, &
|
|
hpsi(1,1,ir), kdmx, vtmp, nx, beta, psi(1,1,nvec+ic), kdmx )
|
|
END IF
|
|
!
|
|
beta = ONE
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
|
|
hpsi(:,:,1:nvec) = psi(:,:,nvec+1:nvec+nvec)
|
|
|
|
RETURN
|
|
END SUBROUTINE refresh_hpsi
|
|
!
|
|
!
|
|
|
|
SUBROUTINE compute_distmat( dm, v, w )
|
|
!
|
|
! This subroutine compute <vi|wj> and store the
|
|
! result in distributed matrix dm
|
|
!
|
|
INTEGER :: ipc, ipr
|
|
INTEGER :: nr, nc, ir, ic, root
|
|
COMPLEX(DP), INTENT(OUT) :: dm( :, : )
|
|
COMPLEX(DP) :: v(:,:,:), w(:,:,:)
|
|
COMPLEX(DP), ALLOCATABLE :: work( :, : )
|
|
!
|
|
ALLOCATE( work( nx, nx ) )
|
|
!
|
|
work = ZERO
|
|
!
|
|
DO ipc = 1, desc( la_npc_ ) ! loop on column procs
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, ipc )
|
|
!
|
|
DO ipr = 1, ipc ! desc( la_npr_ ) ! ipc ! use symmetry for the loop on row procs
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
! 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(1,1,ir), kdmx, w(1,1,ic), kdmx, ZERO, work, nx )
|
|
|
|
! accumulate result on dm of root proc.
|
|
|
|
CALL mp_root_sum( work, dm, root, intra_pool_comm )
|
|
|
|
END DO
|
|
!
|
|
END DO
|
|
!
|
|
CALL zsqmher( nbase, dm, nx, desc )
|
|
!
|
|
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, desc( la_npc_ )
|
|
!
|
|
nc = desc_ip( nlac_ , 1, ipc )
|
|
ic = desc_ip( ilac_ , 1, 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
|
|
|
|
DO ipr = 1, ipc ! desc( la_npr_ ) use symmetry
|
|
!
|
|
nr = desc_ip( nlar_ , ipr, ipc )
|
|
ir = desc_ip( ilar_ , ipr, ipc )
|
|
!
|
|
root = rank_ip( ipr, ipc )
|
|
|
|
CALL ZGEMM( 'C', 'N', nr, nc, kdim, ONE, v( 1, 1, ir ), &
|
|
kdmx, w(1,1,ii), kdmx, ZERO, vtmp, nx )
|
|
!
|
|
CALL mp_root_sum( vtmp(:,1:nc), dm(:,icc:icc+nc-1), root, intra_pool_comm )
|
|
|
|
END DO
|
|
!
|
|
END IF
|
|
!
|
|
END DO
|
|
!
|
|
CALL zsqmher( nbase+notcnv, dm, nx, desc )
|
|
!
|
|
DEALLOCATE( vtmp )
|
|
RETURN
|
|
END SUBROUTINE update_distmat
|
|
!
|
|
!
|
|
!
|
|
SUBROUTINE set_e_from_h()
|
|
INTEGER :: nc, ic, i
|
|
e(1:nbase) = 0_DP
|
|
IF( desc( la_myc_ ) == desc( la_myr_ ) .AND. la_proc ) THEN
|
|
nc = desc( nlac_ )
|
|
ic = desc( ilac_ )
|
|
DO i = 1, nc
|
|
e( i + ic - 1 ) = REAL( hl( i, i ) )
|
|
END DO
|
|
END IF
|
|
CALL mp_sum( e(1:nbase), intra_pool_comm )
|
|
RETURN
|
|
END SUBROUTINE set_e_from_h
|
|
!
|
|
SUBROUTINE set_h_from_e()
|
|
INTEGER :: nc, ic, i
|
|
IF( la_proc ) THEN
|
|
hl = ZERO
|
|
IF( desc( la_myc_ ) == desc( la_myr_ ) ) THEN
|
|
nc = desc( nlac_ )
|
|
ic = desc( ilac_ )
|
|
DO i = 1, nc
|
|
hl(i,i) = CMPLX( e( i + ic - 1 ), 0_DP )
|
|
END DO
|
|
END IF
|
|
END IF
|
|
RETURN
|
|
END SUBROUTINE set_h_from_e
|
|
!
|
|
END SUBROUTINE pcegterg
|