mirror of https://gitlab.com/QEF/q-e.git
49 lines
1.1 KiB
Fortran
49 lines
1.1 KiB
Fortran
!
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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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#include "machine.h"
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use allocate
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use pwcom
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use cgcom
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implicit none
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real(kind=DP), pointer:: 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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call mallocate ( dyn0 , 3*nat, nmodes)
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call mallocate ( dyn1 , 3*nat, nmodes)
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call mallocate ( 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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end do
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end do
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!
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call mfree(dyncc)
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call mfree(dyn1 )
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call mfree(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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