mirror of https://gitlab.com/QEF/q-e.git
101 lines
3.5 KiB
Fortran
101 lines
3.5 KiB
Fortran
!
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! Copyright (C) 2019 National Institute of Advanced Industrial Science and Technology (AIST)
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!
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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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!----------------------------------------------------------------------------
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SUBROUTINE rotate_xpsi_driver ( h_psi_hptr, s_psi_hptr, h_psi_dptr, s_psi_dptr, &
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npwx, npw, nstart, nbnd, psi, npol, overlap, evc, hevc, sevc, e, use_para_diag, gamma_only )
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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_ptr, s_psi_ptr to calculate H|psi> and S|psi>,
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! ... which are saved in hevc and sevc.
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!
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USE util_param, ONLY : DP
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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, 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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!! 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)
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!! vectors spanning the subspace
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COMPLEX(DP), INTENT(OUT) :: evc(npwx*npol,nbnd)
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!! input and output eigenvectors (may overlap)
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COMPLEX(DP), INTENT(OUT) :: hevc(npwx*npol,nbnd), sevc(npwx*npol,nbnd)
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!! H|psi> and S|psi>
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REAL(DP), INTENT(OUT) :: e(nbnd)
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!! eigenvalues
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LOGICAL,INTENT(IN) :: use_para_diag
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!! if true parallel diagonalization will be used
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LOGICAL,INTENT(IN) :: gamma_only
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!! set to true when H is real
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!
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EXTERNAL :: h_psi_hptr, s_psi_hptr, h_psi_dptr, s_psi_dptr
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! [hptr, dptr] --> [host, device] pointers (without GPU dptr = hptr)
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! h_psi_ptr(npwx,npw,nbnd,psi,hpsi)
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! calculates H|psi>
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! s_psi_ptr(npwx,npw,nbnd,spsi)
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! calculates S|psi> (if needed)
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! Vectors psi,hpsi,spsi are dimensioned (npwx,npol,nbnd)
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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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!$acc update host(psi, evc, sevc)
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!$civn: the following subroutines work on CPU
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IF ( gamma_only ) THEN
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!
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CALL protate_xpsi_gamma ( h_psi_hptr, s_psi_hptr, overlap, &
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npwx, npw, nstart, nbnd, psi, evc, hevc, sevc, e )
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!
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ELSE
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!
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CALL protate_xpsi_k ( h_psi_hptr, s_psi_hptr, overlap, &
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npwx, npw, nstart, nbnd, npol, psi, evc, hevc, sevc, e )
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!
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END IF
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!$acc update device(psi, evc, hevc, sevc, e)
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!
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ELSE
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!
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! use serial subroutines
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!
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!$civn: the following subroutines work on GPU
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IF ( gamma_only ) THEN
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!
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CALL rotate_xpsi_gamma ( h_psi_dptr, s_psi_dptr, overlap, &
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npwx, npw, nstart, nbnd, psi, evc, hevc, sevc, e )
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!
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ELSE
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!
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CALL rotate_xpsi_k ( h_psi_dptr, s_psi_dptr, overlap, &
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npwx, npw, nstart, nbnd, npol, psi, evc, hevc, sevc, 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_xpsi_driver
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