mirror of https://gitlab.com/QEF/q-e.git
Patch from Axel for Windows (mingw) build, plus other minor fixes here and
there, plus more mp_global replaced by specific modules. Xspectra added to "make all". git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10576 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
d506d7c6cd
commit
b8ed151b94
4
Makefile
4
Makefile
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@ -16,9 +16,9 @@ default :
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@echo ' tddfpt time dependent dft code'
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@echo ' gui Graphical User Interface '
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@echo ' gwl GW with Lanczos chains '
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@echo ' xspectra X-ray core-hole spectroscopy calculations '
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@echo ' pwall same as "make pw ph pp pwcond neb"'
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@echo ' all same as "make pwall cp ld1 upf tddfpt gwl"'
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@echo ' xspectra X-ray core-hole spectroscopy calculations '
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@echo ' gipaw NMR and EPR spectra'
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@echo ' w90 Maximally localised Wannier Functions'
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@echo ' want Quantum Transport with Wannier functions'
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@ -95,7 +95,7 @@ gui : touch-dummy
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cd install ; $(MAKE) $(MFLAGS) -f plugins_makefile $@
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pwall : pw neb ph pp pwcond acfdt
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all : pwall cp ld1 upf tddfpt gwl
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all : pwall cp ld1 upf tddfpt gwl xspectra
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###########################################################
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# Auxiliary targets used by main targets:
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@ -93,7 +93,11 @@ CONTAINS
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trim(int_to_char( me_image))
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OPEN ( unit = stdout, file = TRIM(uname),status='unknown')
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ELSE
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#if defined(_WIN32)
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OPEN ( unit = stdout, file='NUL:', status='unknown' )
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#else
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OPEN ( unit = stdout, file='/dev/null', status='unknown' )
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#endif
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END IF
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END IF
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@ -368,7 +368,7 @@ Remember that \qe\ assumes continuity between two consecutive input images
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to initialize the path. In other words, periodic images are not used
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by default, so that an unwanted path could result if some atom crosses the
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border of the unit cell and it is refolded in the unit cell in the input image.
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The problem can be solved by activating the mininum_image option, which choses
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The problem can be solved by activating the mininum\_image option, which choses
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an appropriate periodic replica of any atom that moves by more than half the
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size of the unit cell between two consecutive input images.
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If this does not work either, you may have to manually translate an atom by
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@ -172,7 +172,7 @@ SUBROUTINE c_phase
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deallocate_bec_type
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USE noncollin_module, ONLY : noncolin, npol, nspin_lsda
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USE spin_orb, ONLY : lspinorb
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USE mp_global, ONLY : intra_bgrp_comm, nproc_bgrp
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USE mp_bands, ONLY : intra_bgrp_comm, nproc_bgrp
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USE mp, ONLY : mp_sum
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! --- Avoid implicit definitions ---
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@ -42,7 +42,7 @@ SUBROUTINE c_phase_field(el_pola,ion_pola, fact_pola, pdir)
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USE fixed_occ
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USE gvect, ONLY : ig_l2g
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp_world, ONLY : world_comm
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USE becmod, ONLY : calbec,bec_type,allocate_bec_type,deallocate_bec_type
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USE spin_orb, ONLY: lspinorb
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@ -22,7 +22,7 @@ SUBROUTINE ccgdiagg( npwx, npw, nbnd, npol, psi, e, btype, precondition, &
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!
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USE constants, ONLY : pi
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USE kinds, ONLY : DP
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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@ -14,7 +14,7 @@ SUBROUTINE cdiagh( n, h, ldh, e, v )
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! ... hermitean matrix H. On output, the matrix is unchanged
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!
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USE kinds, ONLY : DP
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USE mp_global, ONLY : nbgrp, me_bgrp, root_bgrp, intra_bgrp_comm
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USE mp_bands, ONLY : nbgrp, me_bgrp, root_bgrp, intra_bgrp_comm
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USE mp, ONLY : mp_bcast
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!
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IMPLICIT NONE
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@ -228,7 +228,7 @@ SUBROUTINE pcdiaghg( n, h, s, ldh, e, v, desc )
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!
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USE kinds, ONLY : DP
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USE mp, ONLY : mp_bcast
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USE mp_global, ONLY : root_bgrp, intra_bgrp_comm
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USE mp_bands, ONLY : root_bgrp, intra_bgrp_comm
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USE zhpev_module, ONLY : pzhpev_drv, zhpev_drv
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USE descriptors, ONLY : la_descriptor
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USE parallel_toolkit, ONLY : zsqmdst, zsqmcll
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@ -81,7 +81,7 @@ SUBROUTINE compute_el_dip(emaxpos, eopreg, edir, charge, e_dipole)
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, bg, omega, alat, saw
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USE fft_base, ONLY : dfftp
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USE mp_global, ONLY : me_bgrp, intra_bgrp_comm
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USE mp_bands, ONLY : me_bgrp, intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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IMPLICIT NONE
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@ -113,7 +113,7 @@ SUBROUTINE esm_hartree (rhog, ehart, aux)
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USE cell_base, ONLY : omega, alat, tpiba, tpiba2, at, bg
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USE control_flags, ONLY : gamma_only
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USE fft_scalar, ONLY : cft_1z
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USE mp_global, ONLY : intra_bgrp_comm, me_bgrp
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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USE fft_base, ONLY : dfftp
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!
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@ -603,7 +603,6 @@ subroutine esm_local (aux)
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USE lsda_mod, ONLY : nspin
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USE fft_scalar, ONLY : cft_1z
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USE fft_base, ONLY : dfftp
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USE mp_global, ONLY : me_bgrp
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!
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implicit none
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COMPLEX(DP) :: aux( dfftp%nnr ) ! aux contains v_loc_short(G) (input) and v_loc(G) (output)
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@ -1291,7 +1290,7 @@ SUBROUTINE esm_printpot ()
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USE scf, ONLY : rho, vltot
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USE lsda_mod, ONLY : nspin
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE fft_base, ONLY : dfftp
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USE io_global, ONLY : ionode, stdout
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USE constants, ONLY : rytoev, bohr_radius_angs
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@ -17,7 +17,7 @@ function ewald (alat, nat, ntyp, ityp, zv, at, bg, tau, omega, g, &
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!
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USE kinds
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USE constants, ONLY : tpi, e2
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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USE martyna_tuckerman, ONLY : wg_corr_ewald, do_comp_mt
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USE esm, ONLY : do_comp_esm, esm_bc, esm_ewald
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@ -22,7 +22,7 @@ subroutine ewald_dipole (tens,dipole)
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USE cell_base , ONLY : tpiba2, omega, alat, at, bg
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
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USE vlocal , ONLY : strf
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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@ -92,7 +92,7 @@ subroutine ewald_dipole (tens,dipole)
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ewaldg = e2 / 2.d0 * fpi / omega * ewaldg !Temp to compare with paratec
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! ewaldg = e2 * fpi / omega * ewaldg
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!
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call mp_sum( ewaldg, intra_bgrp_comm ) !2 because ewaldg is complex
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call mp_sum( ewaldg, intra_bgrp_comm )
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!
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! R-space sum here (only for the processor that contains G=0)
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!
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@ -134,7 +134,7 @@ subroutine ewald_dipole (tens,dipole)
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endif
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ewaldr = e2 * ewaldr
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!
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call mp_sum( ewaldr, intra_bgrp_comm ) !2 because ewaldr is complex
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call mp_sum( ewaldr, intra_bgrp_comm )
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!
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tens=ewaldg+ewaldr
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@ -25,7 +25,7 @@ subroutine force_cc (forcecc)
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USE control_flags, ONLY : gamma_only
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USE noncollin_module, ONLY : noncolin
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USE wavefunctions_module, ONLY : psic
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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@ -30,7 +30,7 @@ subroutine force_corr (forcescc)
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USE scf, ONLY : vnew
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USE control_flags, ONLY : gamma_only
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USE wavefunctions_module, ONLY : psic
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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@ -16,7 +16,7 @@ subroutine force_ew (alat, nat, ntyp, ityp, zv, at, bg, tau, &
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!
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USE kinds
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USE constants, ONLY : tpi, e2
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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USE esm, ONLY : esm_force_ew, do_comp_esm, esm_bc
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implicit none
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@ -362,7 +362,7 @@ SUBROUTINE dprojdtau_k (spsi, alpha, ijkb0, ipol, nb_s, nb_e, mykey, dproj)
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USE uspp_param, ONLY : nh
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USE wavefunctions_module, ONLY : evc
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USE becmod, ONLY : bec_type, becp, calbec
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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IMPLICIT NONE
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@ -518,7 +518,7 @@ SUBROUTINE dprojdtau_gamma (spsi, alpha, ijkb0, ipol, nb_s, nb_e, mykey, dproj)
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USE uspp_param, ONLY : nh
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USE wavefunctions_module, ONLY : evc
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USE becmod, ONLY : bec_type, becp, calbec
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp_pools, ONLY : intra_pool_comm, me_pool, nproc_pool
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USE mp, ONLY : mp_sum
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@ -13,7 +13,7 @@ subroutine force_lc (nat, tau, ityp, alat, omega, ngm, ngl, &
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!
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USE kinds
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USE constants, ONLY : tpi
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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USE fft_base, ONLY : dfftp
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USE fft_interfaces, ONLY : fwfft
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@ -71,7 +71,7 @@ SUBROUTINE forces_us_efield(forces_bp, pdir, e_field)
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USE gvect, ONLY : ig_l2g
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USE mp, ONLY : mp_sum
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USE mp_world, ONLY : world_comm
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE becmod, ONLY : bec_type, becp, calbec,allocate_bec_type, deallocate_bec_type
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USE noncollin_module, ONLY : noncolin, npol
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USE spin_orb, ONLY: lspinorb
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@ -19,7 +19,7 @@
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USE ions_base, ONLY : nat
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USE cell_base, ONLY : omega
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USE lsda_mod, ONLY : nspin
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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USE fft_base, ONLY : dfftp
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USE noncollin_module, ONLY : pointlist, factlist, noncolin
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@ -36,7 +36,7 @@ subroutine h_epsi_her_apply(lda, n,nbande, psi, hpsi, pdir, e_field)
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USE fixed_occ
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USE io_global, ONLY : stdout
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USE becmod, ONLY : calbec,bec_type,allocate_bec_type,deallocate_bec_type
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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|
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@ -38,7 +38,7 @@ subroutine h_epsi_her_set(pdir, e_field)
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USE constants, ONLY : e2, pi, tpi, fpi
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USE fixed_occ
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USE mp, ONLY : mp_sum
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp_world, ONLY : world_comm
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USE becmod, ONLY : bec_type, becp, calbec,allocate_bec_type, deallocate_bec_type
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!
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@ -20,7 +20,7 @@ subroutine init_at_1()
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USE ions_base, ONLY : ntyp => nsp
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USE us, ONLY : tab_at, nqx, dq
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USE uspp_param, ONLY : upf
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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@ -59,9 +59,7 @@ subroutine init_at_1()
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endif
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enddo
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enddo
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#ifdef __MPI
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call mp_sum ( tab_at, intra_bgrp_comm )
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#endif
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deallocate(aux ,vchi)
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|
|
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@ -41,7 +41,7 @@ subroutine init_us_1
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USE uspp_param, ONLY : upf, lmaxq, nbetam, nh, nhm, lmaxkb
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USE spin_orb, ONLY : lspinorb, rot_ylm, fcoef
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USE paw_variables,ONLY : okpaw
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USE mp_global, ONLY : intra_bgrp_comm
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USE mp_bands, ONLY : intra_bgrp_comm
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USE mp, ONLY : mp_sum
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!
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implicit none
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|
@ -315,9 +315,7 @@ subroutine init_us_1
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! l
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enddo
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qrad (:, :, :, nt) = qrad (:, :, :, nt)*prefr
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#ifdef __MPI
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call mp_sum ( qrad (:, :, :, nt), intra_bgrp_comm )
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#endif
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endif
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! ntyp
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enddo
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|
@ -400,9 +398,7 @@ subroutine init_us_1
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enddo
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enddo
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#ifdef __MPI
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call mp_sum( tab, intra_bgrp_comm )
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#endif
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! initialize spline interpolation
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if (spline_ps) then
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|
|
|
@ -153,7 +153,7 @@ bp_c_phase.o : ../../Modules/io_global.o
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bp_c_phase.o : ../../Modules/ions_base.o
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bp_c_phase.o : ../../Modules/kind.o
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bp_c_phase.o : ../../Modules/mp.o
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bp_c_phase.o : ../../Modules/mp_global.o
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bp_c_phase.o : ../../Modules/mp_bands.o
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bp_c_phase.o : ../../Modules/noncol.o
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bp_c_phase.o : ../../Modules/recvec.o
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||||
bp_c_phase.o : ../../Modules/uspp.o
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||||
|
@ -167,6 +167,7 @@ bp_calc_btq.o : ../../Modules/constants.o
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bp_calc_btq.o : ../../Modules/ions_base.o
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bp_calc_btq.o : ../../Modules/kind.o
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bp_calc_btq.o : ../../Modules/uspp.o
|
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bp_mod.o : ../../Modules/becmod.o
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bp_mod.o : ../../Modules/cell_base.o
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bp_mod.o : ../../Modules/fft_base.o
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bp_mod.o : ../../Modules/kind.o
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|
@ -187,7 +188,8 @@ c_bands.o : ../../Modules/io_files.o
|
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c_bands.o : ../../Modules/io_global.o
|
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c_bands.o : ../../Modules/kind.o
|
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c_bands.o : ../../Modules/mp.o
|
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c_bands.o : ../../Modules/mp_global.o
|
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c_bands.o : ../../Modules/mp_bands.o
|
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c_bands.o : ../../Modules/mp_pools.o
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c_bands.o : ../../Modules/noncol.o
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c_bands.o : ../../Modules/recvec.o
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c_bands.o : ../../Modules/uspp.o
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@ -208,7 +210,7 @@ c_phase_field.o : ../../Modules/io_global.o
|
|||
c_phase_field.o : ../../Modules/ions_base.o
|
||||
c_phase_field.o : ../../Modules/kind.o
|
||||
c_phase_field.o : ../../Modules/mp.o
|
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c_phase_field.o : ../../Modules/mp_global.o
|
||||
c_phase_field.o : ../../Modules/mp_bands.o
|
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c_phase_field.o : ../../Modules/mp_world.o
|
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c_phase_field.o : ../../Modules/noncol.o
|
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c_phase_field.o : ../../Modules/recvec.o
|
||||
|
@ -219,14 +221,15 @@ c_phase_field.o : pwcom.o
|
|||
ccgdiagg.o : ../../Modules/constants.o
|
||||
ccgdiagg.o : ../../Modules/kind.o
|
||||
ccgdiagg.o : ../../Modules/mp.o
|
||||
ccgdiagg.o : ../../Modules/mp_global.o
|
||||
ccgdiagg.o : ../../Modules/mp_bands.o
|
||||
cdiagh.o : ../../Modules/kind.o
|
||||
cdiagh.o : ../../Modules/mp.o
|
||||
cdiagh.o : ../../Modules/mp_global.o
|
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cdiagh.o : ../../Modules/mp_bands.o
|
||||
cdiaghg.o : ../../Modules/descriptors.o
|
||||
cdiaghg.o : ../../Modules/kind.o
|
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cdiaghg.o : ../../Modules/mp.o
|
||||
cdiaghg.o : ../../Modules/mp_global.o
|
||||
cdiaghg.o : ../../Modules/mp_bands.o
|
||||
cdiaghg.o : ../../Modules/mp_diag.o
|
||||
cdiaghg.o : ../../Modules/ptoolkit.o
|
||||
cdiaghg.o : ../../Modules/zhpev_drv.o
|
||||
cegterg.o : ../../Modules/descriptors.o
|
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|
@ -265,7 +268,7 @@ clean_pw.o : xdm_dispersion.o
|
|||
close_files.o : ../../Modules/control_flags.o
|
||||
close_files.o : ../../Modules/io_files.o
|
||||
close_files.o : ../../Modules/mp.o
|
||||
close_files.o : ../../Modules/mp_global.o
|
||||
close_files.o : ../../Modules/mp_images.o
|
||||
close_files.o : ../../Modules/wannier_new.o
|
||||
close_files.o : bp_mod.o
|
||||
close_files.o : buffers.o
|
||||
|
@ -278,7 +281,7 @@ compute_becsum.o : ../../Modules/io_files.o
|
|||
compute_becsum.o : ../../Modules/ions_base.o
|
||||
compute_becsum.o : ../../Modules/kind.o
|
||||
compute_becsum.o : ../../Modules/mp.o
|
||||
compute_becsum.o : ../../Modules/mp_global.o
|
||||
compute_becsum.o : ../../Modules/mp_pools.o
|
||||
compute_becsum.o : ../../Modules/noncol.o
|
||||
compute_becsum.o : ../../Modules/paw_variables.o
|
||||
compute_becsum.o : ../../Modules/recvec.o
|
||||
|
@ -300,7 +303,7 @@ compute_dip.o : ../../Modules/io_global.o
|
|||
compute_dip.o : ../../Modules/ions_base.o
|
||||
compute_dip.o : ../../Modules/kind.o
|
||||
compute_dip.o : ../../Modules/mp.o
|
||||
compute_dip.o : ../../Modules/mp_global.o
|
||||
compute_dip.o : ../../Modules/mp_bands.o
|
||||
compute_dip.o : pwcom.o
|
||||
compute_qdipol.o : ../../Modules/atom.o
|
||||
compute_qdipol.o : ../../Modules/constants.o
|
||||
|
@ -351,7 +354,7 @@ divide_class_so.o : ../../Modules/noncol.o
|
|||
divide_class_so.o : pwcom.o
|
||||
divide_et_impera.o : ../../Modules/io_global.o
|
||||
divide_et_impera.o : ../../Modules/kind.o
|
||||
divide_et_impera.o : ../../Modules/mp_global.o
|
||||
divide_et_impera.o : ../../Modules/mp_pools.o
|
||||
dqvan2.o : ../../Modules/kind.o
|
||||
dqvan2.o : ../../Modules/recvec.o
|
||||
dqvan2.o : ../../Modules/uspp.o
|
||||
|
@ -376,7 +379,7 @@ efermig.o : ../../Modules/constants.o
|
|||
efermig.o : ../../Modules/io_global.o
|
||||
efermig.o : ../../Modules/kind.o
|
||||
efermig.o : ../../Modules/mp.o
|
||||
efermig.o : ../../Modules/mp_global.o
|
||||
efermig.o : ../../Modules/mp_pools.o
|
||||
efermit.o : ../../Modules/constants.o
|
||||
efermit.o : ../../Modules/io_global.o
|
||||
efermit.o : ../../Modules/kind.o
|
||||
|
@ -392,7 +395,8 @@ electrons.o : ../../Modules/ions_base.o
|
|||
electrons.o : ../../Modules/kind.o
|
||||
electrons.o : ../../Modules/mm_dispersion.o
|
||||
electrons.o : ../../Modules/mp.o
|
||||
electrons.o : ../../Modules/mp_global.o
|
||||
electrons.o : ../../Modules/mp_bands.o
|
||||
electrons.o : ../../Modules/mp_pools.o
|
||||
electrons.o : ../../Modules/noncol.o
|
||||
electrons.o : ../../Modules/paw_variables.o
|
||||
electrons.o : ../../Modules/recvec.o
|
||||
|
@ -421,7 +425,7 @@ esm.o : ../../Modules/io_global.o
|
|||
esm.o : ../../Modules/ions_base.o
|
||||
esm.o : ../../Modules/kind.o
|
||||
esm.o : ../../Modules/mp.o
|
||||
esm.o : ../../Modules/mp_global.o
|
||||
esm.o : ../../Modules/mp_bands.o
|
||||
esm.o : ../../Modules/recvec.o
|
||||
esm.o : ../../Modules/uspp.o
|
||||
esm.o : pwcom.o
|
||||
|
@ -429,7 +433,7 @@ esm.o : scf_mod.o
|
|||
ewald.o : ../../Modules/constants.o
|
||||
ewald.o : ../../Modules/kind.o
|
||||
ewald.o : ../../Modules/mp.o
|
||||
ewald.o : ../../Modules/mp_global.o
|
||||
ewald.o : ../../Modules/mp_bands.o
|
||||
ewald.o : esm.o
|
||||
ewald.o : martyna_tuckerman.o
|
||||
ewald_dipole.o : ../../Modules/cell_base.o
|
||||
|
@ -437,7 +441,7 @@ ewald_dipole.o : ../../Modules/constants.o
|
|||
ewald_dipole.o : ../../Modules/ions_base.o
|
||||
ewald_dipole.o : ../../Modules/kind.o
|
||||
ewald_dipole.o : ../../Modules/mp.o
|
||||
ewald_dipole.o : ../../Modules/mp_global.o
|
||||
ewald_dipole.o : ../../Modules/mp_bands.o
|
||||
ewald_dipole.o : ../../Modules/recvec.o
|
||||
ewald_dipole.o : pwcom.o
|
||||
exx.o : ../../Modules/becmod.o
|
||||
|
@ -476,7 +480,7 @@ force_cc.o : ../../Modules/fft_interfaces.o
|
|||
force_cc.o : ../../Modules/ions_base.o
|
||||
force_cc.o : ../../Modules/kind.o
|
||||
force_cc.o : ../../Modules/mp.o
|
||||
force_cc.o : ../../Modules/mp_global.o
|
||||
force_cc.o : ../../Modules/mp_bands.o
|
||||
force_cc.o : ../../Modules/noncol.o
|
||||
force_cc.o : ../../Modules/recvec.o
|
||||
force_cc.o : ../../Modules/uspp.o
|
||||
|
@ -492,7 +496,7 @@ force_corr.o : ../../Modules/fft_interfaces.o
|
|||
force_corr.o : ../../Modules/ions_base.o
|
||||
force_corr.o : ../../Modules/kind.o
|
||||
force_corr.o : ../../Modules/mp.o
|
||||
force_corr.o : ../../Modules/mp_global.o
|
||||
force_corr.o : ../../Modules/mp_bands.o
|
||||
force_corr.o : ../../Modules/recvec.o
|
||||
force_corr.o : ../../Modules/uspp.o
|
||||
force_corr.o : ../../Modules/wavefunctions.o
|
||||
|
@ -501,7 +505,7 @@ force_corr.o : scf_mod.o
|
|||
force_ew.o : ../../Modules/constants.o
|
||||
force_ew.o : ../../Modules/kind.o
|
||||
force_ew.o : ../../Modules/mp.o
|
||||
force_ew.o : ../../Modules/mp_global.o
|
||||
force_ew.o : ../../Modules/mp_bands.o
|
||||
force_ew.o : esm.o
|
||||
force_hub.o : ../../Modules/becmod.o
|
||||
force_hub.o : ../../Modules/cell_base.o
|
||||
|
@ -510,7 +514,7 @@ force_hub.o : ../../Modules/io_files.o
|
|||
force_hub.o : ../../Modules/ions_base.o
|
||||
force_hub.o : ../../Modules/kind.o
|
||||
force_hub.o : ../../Modules/mp.o
|
||||
force_hub.o : ../../Modules/mp_global.o
|
||||
force_hub.o : ../../Modules/mp_bands.o
|
||||
force_hub.o : ../../Modules/mp_pools.o
|
||||
force_hub.o : ../../Modules/recvec.o
|
||||
force_hub.o : ../../Modules/uspp.o
|
||||
|
@ -526,7 +530,7 @@ force_lc.o : ../../Modules/fft_base.o
|
|||
force_lc.o : ../../Modules/fft_interfaces.o
|
||||
force_lc.o : ../../Modules/kind.o
|
||||
force_lc.o : ../../Modules/mp.o
|
||||
force_lc.o : ../../Modules/mp_global.o
|
||||
force_lc.o : ../../Modules/mp_bands.o
|
||||
force_lc.o : esm.o
|
||||
force_us.o : ../../Modules/becmod.o
|
||||
force_us.o : ../../Modules/cell_base.o
|
||||
|
@ -535,7 +539,8 @@ force_us.o : ../../Modules/io_files.o
|
|||
force_us.o : ../../Modules/ions_base.o
|
||||
force_us.o : ../../Modules/kind.o
|
||||
force_us.o : ../../Modules/mp.o
|
||||
force_us.o : ../../Modules/mp_global.o
|
||||
force_us.o : ../../Modules/mp_bands.o
|
||||
force_us.o : ../../Modules/mp_pools.o
|
||||
force_us.o : ../../Modules/noncol.o
|
||||
force_us.o : ../../Modules/recvec.o
|
||||
force_us.o : ../../Modules/uspp.o
|
||||
|
@ -569,8 +574,9 @@ forces_bp_efield.o : ../../Modules/io_global.o
|
|||
forces_bp_efield.o : ../../Modules/ions_base.o
|
||||
forces_bp_efield.o : ../../Modules/kind.o
|
||||
forces_bp_efield.o : ../../Modules/mp.o
|
||||
forces_bp_efield.o : ../../Modules/mp_global.o
|
||||
forces_bp_efield.o : ../../Modules/mp_bands.o
|
||||
forces_bp_efield.o : ../../Modules/mp_world.o
|
||||
forces_bp_efield.o : ../../Modules/noncol.o
|
||||
forces_bp_efield.o : ../../Modules/recvec.o
|
||||
forces_bp_efield.o : ../../Modules/uspp.o
|
||||
forces_bp_efield.o : ../../Modules/wavefunctions.o
|
||||
|
@ -630,7 +636,7 @@ get_locals.o : ../../Modules/fft_base.o
|
|||
get_locals.o : ../../Modules/ions_base.o
|
||||
get_locals.o : ../../Modules/kind.o
|
||||
get_locals.o : ../../Modules/mp.o
|
||||
get_locals.o : ../../Modules/mp_global.o
|
||||
get_locals.o : ../../Modules/mp_bands.o
|
||||
get_locals.o : ../../Modules/noncol.o
|
||||
get_locals.o : pwcom.o
|
||||
gk_sort.o : ../../Modules/constants.o
|
||||
|
@ -659,7 +665,7 @@ h_epsi_her_apply.o : ../../Modules/io_global.o
|
|||
h_epsi_her_apply.o : ../../Modules/ions_base.o
|
||||
h_epsi_her_apply.o : ../../Modules/kind.o
|
||||
h_epsi_her_apply.o : ../../Modules/mp.o
|
||||
h_epsi_her_apply.o : ../../Modules/mp_global.o
|
||||
h_epsi_her_apply.o : ../../Modules/mp_bands.o
|
||||
h_epsi_her_apply.o : ../../Modules/noncol.o
|
||||
h_epsi_her_apply.o : ../../Modules/recvec.o
|
||||
h_epsi_her_apply.o : ../../Modules/uspp.o
|
||||
|
@ -675,7 +681,7 @@ h_epsi_her_set.o : ../../Modules/io_files.o
|
|||
h_epsi_her_set.o : ../../Modules/ions_base.o
|
||||
h_epsi_her_set.o : ../../Modules/kind.o
|
||||
h_epsi_her_set.o : ../../Modules/mp.o
|
||||
h_epsi_her_set.o : ../../Modules/mp_global.o
|
||||
h_epsi_her_set.o : ../../Modules/mp_bands.o
|
||||
h_epsi_her_set.o : ../../Modules/mp_world.o
|
||||
h_epsi_her_set.o : ../../Modules/noncol.o
|
||||
h_epsi_her_set.o : ../../Modules/recvec.o
|
||||
|
@ -741,7 +747,7 @@ init_at_1.o : ../../Modules/constants.o
|
|||
init_at_1.o : ../../Modules/ions_base.o
|
||||
init_at_1.o : ../../Modules/kind.o
|
||||
init_at_1.o : ../../Modules/mp.o
|
||||
init_at_1.o : ../../Modules/mp_global.o
|
||||
init_at_1.o : ../../Modules/mp_bands.o
|
||||
init_at_1.o : ../../Modules/uspp.o
|
||||
init_at_1.o : pwcom.o
|
||||
init_ns.o : ../../Modules/ions_base.o
|
||||
|
@ -782,7 +788,7 @@ init_us_1.o : ../../Modules/constants.o
|
|||
init_us_1.o : ../../Modules/ions_base.o
|
||||
init_us_1.o : ../../Modules/kind.o
|
||||
init_us_1.o : ../../Modules/mp.o
|
||||
init_us_1.o : ../../Modules/mp_global.o
|
||||
init_us_1.o : ../../Modules/mp_bands.o
|
||||
init_us_1.o : ../../Modules/parameters.o
|
||||
init_us_1.o : ../../Modules/paw_variables.o
|
||||
init_us_1.o : ../../Modules/recvec.o
|
||||
|
@ -820,8 +826,8 @@ input.o : ../../Modules/kernel_table.o
|
|||
input.o : ../../Modules/kind.o
|
||||
input.o : ../../Modules/mm_dispersion.o
|
||||
input.o : ../../Modules/mp.o
|
||||
input.o : ../../Modules/mp_global.o
|
||||
input.o : ../../Modules/mp_images.o
|
||||
input.o : ../../Modules/mp_pools.o
|
||||
input.o : ../../Modules/noncol.o
|
||||
input.o : ../../Modules/qmmm.o
|
||||
input.o : ../../Modules/read_namelists.o
|
||||
|
|
|
@ -151,7 +151,7 @@ input_description -distribution {Quantum Espresso} -package turboTDDFPT -program
|
|||
approximation.
|
||||
}
|
||||
}
|
||||
` var ecutfock -type REAL {
|
||||
var ecutfock -type REAL {
|
||||
default { ecutrho }
|
||||
info {
|
||||
kinetic energy cutoff (Ry) for the exact exchange operator in
|
||||
|
|
|
@ -7,19 +7,15 @@ default: all
|
|||
all:
|
||||
if [ ! -d bin ] ; then mkdir bin; fi;
|
||||
if test -d src ; then \
|
||||
( cd src ; if test "$(MAKE)" = "" ; then make $(MFLAGS) $@ ; \
|
||||
else $(MAKE) $(MFLAGS) $@ ; fi ) ; fi ; \
|
||||
( cd src ; $(MAKE) $(MFLAGS) $@ ; ) ; fi ; \
|
||||
if test -d tools ; then \
|
||||
( cd tools ; if test "$(MAKE)" = "" ; then make $(MFLAGS) $@ ; \
|
||||
else $(MAKE) $(MFLAGS) $@ ; fi ) ; fi ; \
|
||||
( cd tools ; $(MAKE) $(MFLAGS) $@ ; ) ; fi ; \
|
||||
|
||||
clean :
|
||||
if test -d src ; then \
|
||||
( cd src ; if test "$(MAKE)" = "" ; then make clean; \
|
||||
else $(MAKE) clean ; fi ) ; fi ;\
|
||||
( cd src ; $(MAKE) clean ; ) ; fi ;\
|
||||
if test -d tools ; then \
|
||||
( cd tools ; if test "$(MAKE)" = "" ; then make clean ; \
|
||||
else $(MAKE) clean ; fi ) ; fi
|
||||
( cd tools ; $(MAKE) clean ; ) ; fi
|
||||
|
||||
distclean: clean
|
||||
|
||||
|
|
Loading…
Reference in New Issue