mirror of https://gitlab.com/QEF/q-e.git
69 lines
1.8 KiB
Fortran
69 lines
1.8 KiB
Fortran
!
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! Copyright (C) 2003-2007 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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!
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!-----------------------------------------------------------------------
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SUBROUTINE H_h(e,h,Ah)
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!-----------------------------------------------------------------------
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!
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USE kinds, ONLY: DP
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USE wvfct, ONLY: npwx, npw, g2kin
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USE gvect, ONLY : gstart
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USE uspp, ONLY : vkb, nkb
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USE lsda_mod, ONLY : current_spin
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USE scf, ONLY : vrs
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USE becmod, ONLY: bec_type, becp, calbec
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! USE cgcom
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USE electrons_base, ONLY: nel
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use bse_wannier, ONLY:num_nbndv
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!
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IMPLICIT NONE
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!
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real(DP):: e(num_nbndv(1))
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COMPLEX(DP):: h(npwx,num_nbndv(1)), Ah(npwx,num_nbndv(1))
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! real(DP), allocatable :: e(:)
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! COMPLEX(DP), allocatable :: h(:,:), Ah(:,:)
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!
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INTEGER:: j,ibnd,nbnd
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!
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CALL start_clock('h_h')
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! valid only for non-spin resolved calculations
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nbnd=num_nbndv(1)
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!
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! [(k+G)^2 - e ]psi
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DO ibnd = 1,nbnd
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! set to zero the imaginary part of h at G=0
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! needed for numerical stability
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IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP)
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DO j = 1,npw
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ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd)
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ENDDO
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ENDDO
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! V_Loc psi
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CALL vloc_psi_gamma(npwx, npw, nbnd, h, vrs(1,current_spin), ah)
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! V_NL psi
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CALL calbec ( npw, vkb, h, becp, nbnd )
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IF (nkb > 0) CALL add_vuspsi (npwx, npw, nbnd, ah)
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! set to zero the imaginary part of ah at G=0
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! needed for numerical stability
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IF (gstart==2) THEN
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DO ibnd = 1, nbnd
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ah(1,ibnd) = cmplx( dble(ah(1,ibnd)),0.d0,kind=DP)
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ENDDO
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ENDIF
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! DEALLOCATE(h)
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! DEALLOCATE(Ah)
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! DEALLOCATE(e)
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!
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CALL stop_clock('h_h')
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!
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RETURN
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END SUBROUTINE H_h
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