mirror of https://gitlab.com/QEF/q-e.git
82 lines
2.4 KiB
Fortran
82 lines
2.4 KiB
Fortran
!
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! Copyright (C) 2001-2007 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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#include "f_defs.h"
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!
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!----------------------------------------------------------------------------
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SUBROUTINE rotate_wfc &
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( npwx, npw, nstart, gstart, nbnd, psi, npol, overlap, evc, e )
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!----------------------------------------------------------------------------
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!
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! ... Driver routine (maybe it should be an interface) for
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! ... Hamiltonian diagonalization in the subspace spanned
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! ... by nstart states psi ( atomic or random wavefunctions ).
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! ... Produces on output nbnd eigenvectors ( nbnd <= nstart ) in evc.
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! ... Calls h_psi, s_psi to calculate H|psi> ans S|psi>
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! ... It only uses an auxiliary array of the same size as psi.
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!
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USE kinds, ONLY : DP
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USE control_flags, ONLY : use_para_diag, gamma_only
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!
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IMPLICIT NONE
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!
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! ... I/O variables
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!
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INTEGER, INTENT(IN) :: npw, npwx, nstart, nbnd, gstart, npol
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! dimension of the matrix to be diagonalized
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! leading dimension of matrix psi, as declared in the calling pgm unit
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! input number of states
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! output number of states
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! first G with nonzero norm
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! number of spin polarizations
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LOGICAL, INTENT(IN) :: overlap
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! if .FALSE. : S|psi> not needed
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COMPLEX(DP), INTENT(INOUT) :: psi(npwx*npol,nstart), evc(npwx*npol,nbnd)
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! input and output eigenvectors (may overlap)
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REAL(DP), INTENT(OUT) :: e(nbnd)
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! eigenvalues
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!
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CALL start_clock( 'wfcrot' )
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!
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IF( use_para_diag ) THEN
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!
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! use data distributed subroutine
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!
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IF ( gamma_only ) THEN
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!
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CALL protate_wfc_gamma &
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( npwx, npw, nstart, gstart, nbnd, psi, overlap, evc, e )
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!
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ELSE
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!
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CALL protate_wfc_k &
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( npwx, npw, nstart, nbnd, npol, psi, overlap, evc, e )
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!
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END IF
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!
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ELSE
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!
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! use serial subroutines
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!
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IF ( gamma_only ) THEN
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!
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CALL rotate_wfc_gamma &
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( npwx, npw, nstart, gstart, nbnd, psi, overlap, evc, e )
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!
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ELSE
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!
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CALL rotate_wfc_k &
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( npwx, npw, nstart, nbnd, npol, psi, overlap, evc, e )
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!
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END IF
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!
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END IF
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!
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CALL stop_clock( 'wfcrot' )
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!
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END SUBROUTINE rotate_wfc
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