mirror of https://gitlab.com/QEF/q-e.git
51 lines
1.3 KiB
Fortran
51 lines
1.3 KiB
Fortran
!
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! Copyright (C) 2001-2004 PWSCF 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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!----------------------------------------------------------------------------
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SUBROUTINE s_1psi( npwx, n, psi, spsi )
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!----------------------------------------------------------------------------
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!
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! ... spsi = S*psi for one wavefunction
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! ... Wrapper routine - calls calbec and s_psi
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!
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USE kinds, ONLY : DP
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USE uspp, ONLY : vkb, nkb
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USE becmod, ONLY : becp, rbecp, becp_nc, calbec
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USE control_flags, ONLY : gamma_only
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USE noncollin_module, ONLY : noncolin, npol
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!
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IMPLICIT NONE
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!
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INTEGER :: npwx, n
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COMPLEX(DP) :: psi(npwx*npol,1), spsi(npwx*npol)
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!
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!
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CALL start_clock( 's_1psi' )
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!
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IF ( gamma_only ) THEN
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!
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CALL calbec( n, vkb, psi, rbecp )
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CALL s_psi( npwx, n, 1, psi, spsi )
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!
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ELSE IF ( noncolin ) THEN
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!
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CALL calbec( n, vkb, psi, becp_nc )
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CALL s_psi_nc( npwx, n, 1, psi, spsi )
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!
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ELSE
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!
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CALL calbec( n, vkb, psi, becp )
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CALL s_psi( npwx, n, 1, psi, spsi )
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!
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END IF
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!
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CALL stop_clock( 's_1psi' )
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!
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RETURN
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!
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END SUBROUTINE s_1psi
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