mirror of https://gitlab.com/QEF/q-e.git
47 lines
1.2 KiB
Fortran
47 lines
1.2 KiB
Fortran
!
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!-----------------------------------------------------------------------
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subroutine H_h(e,h,Ah)
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!-----------------------------------------------------------------------
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#include "machine.h"
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!
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use parameters, only: DP
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use pwcom
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use rbecmod
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use cgcom
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!
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implicit none
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!
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real(kind=DP):: e(nbnd)
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complex(kind=DP):: h(npwx,nbnd), Ah(npwx,nbnd)
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!
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integer:: j,ibnd
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!
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call start_clock('h_h')
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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(DREAl(h(1,ibnd)),0.d0)
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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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end do
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end do
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! V_Loc psi
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call vloc_psi(npwx, npw, nbnd, h, vrs(1,current_spin), ah)
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! V_NL psi
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call pw_gemm ('Y', nkb, nbnd, npw, vkb, npwx, h, npwx, becp, nkb)
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if (nkb.gt.0) call add_vuspsi (npwx, npw, nbnd, h, 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(DREAL(ah(1,ibnd)),0.d0)
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end do
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end if
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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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