mirror of https://gitlab.com/QEF/q-e.git
Harmonization of newly added Makefiles with all other Makefiles;
too long lines split; added missing subroutine that should never be called (stops if called)
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@ -6,9 +6,8 @@ include ../../make.inc
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IFLAGS=-I../../../include
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# location of needed modules
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MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
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$(MOD_FLAG)../../EE $(MOD_FLAG)../../PW/src $(MOD_FLAG)../pw4gww $(MOD_FLAG)../gww \
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$(MOD_FLAG)../../FFTXlib $(MOD_FLAG)../../LAXlib $(MOD_FLAG)../../UtilXlib $(MOD_FLAG).
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MODFLAGS= $(BASEMOD_FLAGS) \
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$(MOD_FLAG)../../PW/src $(MOD_FLAG)../pw4gww $(MOD_FLAG)../gww
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#location of needed libraries
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LIBOBJS= ../../iotk/src/libiotk.a \
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@ -102,7 +102,8 @@ subroutine khamiltonian
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enddo
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enddo
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! Scalar product: at the end we have \sum_G e_i*(G) G e_j(G)
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call ZGEMM('C','N',ntot_e,ntot_e,npol*npw_max,(1.d0,0.d0),g2e,npol*npw_max,wfc_e,npol*npw_max,(0.d0,0.d0),g2e_mat,ntot_e)
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call ZGEMM('C','N',ntot_e,ntot_e,npol*npw_max,(1.d0,0.d0),g2e, &
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npol*npw_max,wfc_e,npol*npw_max,(0.d0,0.d0),g2e_mat,ntot_e)
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call mp_sum(g2e_mat,world_comm)
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!
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g2e_mat = g2e_mat*tpiba*2.0 ! In the definition of K1_ij there is a factor 2 in front
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@ -162,7 +163,8 @@ subroutine khamiltonian
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end if
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! Calculate integral of e_j(r)* x V_loc(r) x e_i(r)
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call ZGEMM('C','N',ntot_e,ntot_e,npol*dffts%nnr,(1.d0,0.d0),rwfc,npol*dffts%nnr,v_rwfc,npol*dffts%nnr,(0.d0,0.d0),g2e_mat,ntot_e)
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call ZGEMM('C','N',ntot_e,ntot_e,npol*dffts%nnr,(1.d0,0.d0),rwfc, &
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npol*dffts%nnr,v_rwfc,npol*dffts%nnr,(0.d0,0.d0),g2e_mat,ntot_e)
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call mp_sum(g2e_mat,world_comm)
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!
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g2e_mat = g2e_mat / dble(dffts%nr1*dffts%nr2*dffts%nr3)
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@ -607,6 +607,10 @@ SUBROUTINE optimal_gram_schmidt_z(num_in,wfcs,ithres,thres,num_out)
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deallocate(prod)
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return
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END SUBROUTINE optimal_gram_schmidt_z
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SUBROUTINE debug_wfc(npw)
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integer :: npw
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call errore('debug_wfc','not implemented',abs(npw))
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END SUBROUTINE debug_wfc
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@ -6,10 +6,9 @@ include ../../make.inc
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IFLAGS=
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# location of needed modules
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MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
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MODFLAGS= $(BASEMOD_FLAGS) \
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$(MOD_FLAG)../../KS_Solvers/CG $(MOD_FLAG)../../KS_Solvers/Davidson \
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$(MOD_FLAG)../../FFTXlib $(MOD_FLAG)../../LAXlib \
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$(MOD_FLAG)../../UtilXlib $(MOD_FLAG)../../GWW/gww
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$(MOD_FLAG)../../GWW/gww
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#location of needed libraries
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LIBOBJS= ../../iotk/src/libiotk.a \
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@ -6,9 +6,8 @@ include ../../make.inc
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IFLAGS=
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# location of needed modules
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MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
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$(MOD_FLAG)../pw4gww $(MOD_FLAG)../../PW/src \
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$(MOD_FLAG)../../LAXlib $(MOD_FLAG)../../UtilXlib $(MOD_FLAG).
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MODFLAGS= $(BASEMOD_FLAGS) \
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$(MOD_FLAG)../pw4gww $(MOD_FLAG)../../PW/src
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#location of needed libraries
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LIBOBJS= ../../iotk/src/libiotk.a \
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