mirror of https://gitlab.com/QEF/q-e.git
46 lines
1.2 KiB
Fortran
46 lines
1.2 KiB
Fortran
!
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! Copyright (C) 2003 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 dvb_cc (nlcc,npseu,ngm,nrxx, &
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nl,igtongl,rho_core,dmuxc,ga,aux,dvb_nlcc)
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!---------------------------------------------------------------------
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! calculate the core-correction contribution to Delta V bare
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!
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USE kinds, ONLY : dp
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USE fft_base, ONLY : dffts, dfftp
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USE fft_interfaces, ONLY : fwfft, invfft
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IMPLICIT NONE
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INTEGER:: npseu,ngm,nrxx,np,ng,i
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LOGICAL :: nlcc(npseu)
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INTEGER :: nl(ngm), igtongl(ngm)
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real(dp) :: rho_core(*), dmuxc(nrxx)
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COMPLEX(dp) :: ga(ngm), dvb_nlcc(ngm), aux(nrxx)
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!
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DO np=1,npseu
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IF(nlcc(np)) GOTO 10
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ENDDO
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RETURN
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10 CONTINUE
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!
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aux(:) = (0.d0, 0.d0)
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DO ng=1,ngm
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aux(nl(ng)) = ga(ng) * rho_core(igtongl(ng))
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ENDDO
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CALL invfft ('Dense', aux, dfftp)
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!
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aux(:) = aux(:) * dmuxc(:)
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!
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CALL fwfft ('Dense', aux, dfftp)
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DO ng=1,ngm
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dvb_nlcc(ng) = aux(nl(ng))
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ENDDO
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!
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RETURN
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END SUBROUTINE dvb_cc
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