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Harmonization of newly added Makefiles with all other Makefiles; 

too long lines split;
added missing subroutine that should never be called (stops if called)
This commit is contained in:
Paolo Giannozzi 2018-07-01 17:06:16 +02:00
parent 4387dbefb7
commit f320d0f6e0
5 changed files with 14 additions and 11 deletions
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5
GWW/simple/Makefile
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@ -6,9 +6,8 @@ include ../../make.inc
IFLAGS=-I../../../include
# location of needed modules
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
$(MOD_FLAG)../../EE $(MOD_FLAG)../../PW/src $(MOD_FLAG)../pw4gww $(MOD_FLAG)../gww \
$(MOD_FLAG)../../FFTXlib $(MOD_FLAG)../../LAXlib $(MOD_FLAG)../../UtilXlib $(MOD_FLAG).
MODFLAGS= $(BASEMOD_FLAGS) \
$(MOD_FLAG)../../PW/src $(MOD_FLAG)../pw4gww $(MOD_FLAG)../gww
#location of needed libraries
LIBOBJS= ../../iotk/src/libiotk.a \

6
GWW/simple/khamiltonian.f90
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@ -102,7 +102,8 @@ subroutine khamiltonian
enddo
enddo
! Scalar product: at the end we have \sum_G e_i*(G) G e_j(G)
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)
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)
call mp_sum(g2e_mat,world_comm)
!
g2e_mat = g2e_mat*tpiba*2.0 ! In the definition of K1_ij there is a factor 2 in front
@ -162,7 +163,8 @@ subroutine khamiltonian
end if
! Calculate integral of e_j(r)* x V_loc(r) x e_i(r)
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)
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)
call mp_sum(g2e_mat,world_comm)
!
g2e_mat = g2e_mat / dble(dffts%nr1*dffts%nr2*dffts%nr3)

4
GWW/simple/wfc_basis.f90
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@ -607,6 +607,10 @@ SUBROUTINE optimal_gram_schmidt_z(num_in,wfcs,ithres,thres,num_out)
deallocate(prod)
return
END SUBROUTINE optimal_gram_schmidt_z
SUBROUTINE debug_wfc(npw)
integer :: npw
call errore('debug_wfc','not implemented',abs(npw))
END SUBROUTINE debug_wfc

5
GWW/simple_bse/Makefile
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@ -6,10 +6,9 @@ include ../../make.inc
IFLAGS=
# location of needed modules
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
MODFLAGS= $(BASEMOD_FLAGS) \
$(MOD_FLAG)../../KS_Solvers/CG $(MOD_FLAG)../../KS_Solvers/Davidson \
$(MOD_FLAG)../../FFTXlib $(MOD_FLAG)../../LAXlib \
$(MOD_FLAG)../../UtilXlib $(MOD_FLAG)../../GWW/gww
$(MOD_FLAG)../../GWW/gww
#location of needed libraries
LIBOBJS= ../../iotk/src/libiotk.a \

5
GWW/simple_ip/Makefile
View File

@ -6,9 +6,8 @@ include ../../make.inc
IFLAGS=
# location of needed modules
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
$(MOD_FLAG)../pw4gww $(MOD_FLAG)../../PW/src \
$(MOD_FLAG)../../LAXlib $(MOD_FLAG)../../UtilXlib $(MOD_FLAG).
MODFLAGS= $(BASEMOD_FLAGS) \
$(MOD_FLAG)../pw4gww $(MOD_FLAG)../../PW/src
#location of needed libraries
LIBOBJS= ../../iotk/src/libiotk.a \