mirror of https://gitlab.com/QEF/q-e.git
56 lines
1.4 KiB
Fortran
56 lines
1.4 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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!-----------------------------------------------------------------------
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SUBROUTINE dynmat_init
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!-----------------------------------------------------------------------
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!
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! Calculate part of the terms appearing in the dynamical matrix
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!
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USE ions_base, ONLY : ntyp => nsp, nat, ityp, zv, tau
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USE cell_base, ONLY : at, bg, omega, alat
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USE gvect, ONLY : ngm, g, gg
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USE cgcom
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IMPLICIT NONE
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real(DP), ALLOCATABLE:: dyn0(:,:),dyn1(:,:), dyncc(:,:)
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INTEGER :: i,j, na,nb
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!
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CALL start_clock('dynmat_init')
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!
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ALLOCATE ( dyn0 ( 3*nat, nmodes))
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ALLOCATE ( dyn1 ( 3*nat, nmodes))
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ALLOCATE ( dyncc( 3*nat, nmodes))
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!
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! first electronic contribution arising from the term <psi|d2v|psi>
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!
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CALL rhod2vkb(dyn0)
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!
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! ionic contribution
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!
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CALL d2ion (nat,ntyp,ityp,zv,tau,alat,omega, &
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at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn1)
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!
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! core-correction contribution
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!
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CALL dynmatcc(dyncc)
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!
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DO j=1,nmodes
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DO i=1,3*nat
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dyn(i,j)=dyn0(i,j)+dyn1(i,j)+dyncc(i,j)
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ENDDO
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ENDDO
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!
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DEALLOCATE(dyncc)
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DEALLOCATE(dyn1 )
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DEALLOCATE(dyn0 )
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!
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CALL stop_clock('dynmat_init')
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!
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RETURN
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END SUBROUTINE dynmat_init
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