mirror of https://gitlab.com/QEF/q-e.git
73 lines
2.8 KiB
C
73 lines
2.8 KiB
C
! Copyright (C) 2013-2021 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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INTERFACE rotate_xpsi
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SUBROUTINE rotate_xpsi_driver &
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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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IMPORT :: DP
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IMPLICIT NONE
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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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END SUBROUTINE rotate_xpsi_driver
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#if defined (__CUDA)
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SUBROUTINE rotate_xpsi_driver_cuf &
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( npwx, npw, nstart, nbnd, psi_d, npol, overlap, evc_d, hevc_d, sevc_d, e_d, use_para_diag, gamma_only )
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!! Driver routine for Hamiltonian diagonalization in the subspace
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!! spanned by nstart states psi ( atomic or random wavefunctions ).
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!! Interface for the CUDA-Fortran case.
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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> and S|psi>,
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!! which are saved in hevc and sevc.
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IMPORT :: DP
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IMPLICIT NONE
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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_d(npwx*npol,nstart)
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!! vectors spannign the subspace
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COMPLEX(DP), INTENT(INOUT) :: evc_d(npwx*npol,nbnd)
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!! input and output eigenvectors (may overlap)
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COMPLEX(DP), INTENT(OUT) :: hevc_d(npwx*npol,nbnd), sevc_d(npwx*npol,nbnd)
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!! H|psi> and S|psi>
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REAL(DP), INTENT(OUT) :: e_d(nbnd)
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!! eigenvalues
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LOGICAL, INTENT(IN) :: use_para_diag
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!! if true, use parallel diagonalization
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LOGICAL, INTENT(IN) :: gamma_only
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!! set to true if H matrix is real
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attributes(DEVICE) :: psi_d, evc_d, hevc_d, sevc_d, e_d
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END SUBROUTINE rotate_xpsi_driver_cuf
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#endif
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END INTERFACE
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