mirror of https://gitlab.com/QEF/q-e.git
- some more changes relative to FPMD files
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1481 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
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@ -135,11 +135,11 @@ fpmd.x : start.o $(FOBJS) $(LIBOBJ)
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$(LD) -o fpmd.x start.o $(FOBJS) $(LIBOBJ) ../Modules/*.o \
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../flib/eispack.o ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
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$(LDFLAGS)
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- (cd ../bin ; ln -fs ../FPMD/fpmd.x . )
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- (cd ../bin ; ln -fs ../CPV/fpmd.x . )
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fpmdpp.x : fpmdpp.o
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$(LD) -o fpmdpp.x fpmdpp.o $(LDFLAGS)
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- (cd ../bin ; ln -fs ../FPMD/fpmdpp.x . )
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- (cd ../bin ; ln -fs ../CPV/fpmdpp.x . )
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clean :
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- /bin/rm -f fpmd.x fpmdpp.x *.o *.mod version.h *.i core* *.F90 fort* \
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@ -194,8 +194,6 @@ CONTAINS
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USE printout_base, ONLY: &
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title_ => title
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#ifdef __PPPP
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#endif
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USE grid_dimensions, ONLY: &
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nnrx, & ! variable is used to workaround internal compiler error (IBM xlf)
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nr1_ => nr1, &
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@ -956,7 +954,7 @@ END MODULE input_cp
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! END manual
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! ----------------------------------------------------------------------
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USE kinds
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USE kinds, ONLY: dbl
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USE constants, ONLY: UMA_AU, pi
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USE io_global, ONLY: ionode, stdout
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@ -1050,7 +1048,7 @@ END MODULE input_cp
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outdir, prefix, k3, nk3, k1, k2, woptical, noptical, boptical, &
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electron_maxstep, tprnks, tprnks_empty, ks_path, diis_nreset, &
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diis_temp, diis_nrot, diis_maxstep, diis_fthr, diis_size, diis_hcut, &
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k_points, nk1, nk2, ortho_eps, diis_rothr, tchi2_inp, ortho_max, &
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k_points, nk1, nk2, diis_rothr, tchi2_inp, ortho_max, ortho_eps, &
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ekin_conv_thr, na_inp, ibrav, press, atom_mass, nkstot, xk, wmass, &
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nbnd, nelec, nelup, tf_inp, cell_dofree, t2dpegrid_inp, &
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diis_chguess, tpstab_inp, pstab_size_inp, ion_radius, atom_pfile, &
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@ -1069,6 +1067,13 @@ END MODULE input_cp
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pseudo_dir_ => pseudo_dir, &
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prefix_ => prefix
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USE control_flags, ONLY: program_name, lneb, tnoseh, &
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ortho_max_ => ortho_max, &
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tolp_ => tolp, &
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ortho_eps_ => ortho_eps
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#ifdef __PPPP
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#endif
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USE nose_ions, ONLY: nose_ions_setup
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USE nose_electrons, ONLY: nose_electrons_setup
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USE time_step, ONLY: set_time_step
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@ -1097,19 +1102,13 @@ END MODULE input_cp
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USE optical_properties, ONLY: optical_setup
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USE reciprocal_space_mesh, ONLY: recvecs_units
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USE cell_base, ONLY: cell_base_init, a1, a2, a3
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USE cell_nose, ONLY: temph_ => temph, fnoseh_ => fnoseh, qnh_ => qnh
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USE ions_base, ONLY: ions_base_init
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USE cell_nose, ONLY: cell_nose_init
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USE ions_base, ONLY: ions_base_init, self_interaction
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USE ions_nose, ONLY: ions_noseinit
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USE check_stop, ONLY: check_stop_init
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!
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USE control_flags, ONLY: lneb, tnoseh, &
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tolp_ => tolp, &
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ortho_max_ => ortho_max, &
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ortho_eps_ => ortho_eps
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!
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USE constants, ONLY: factem, terahertz, pi, eps8
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USE ions_base, ONLY: self_interaction
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USE smallbox_grid_dimensions, ONLY: &
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nnrbx, & ! variable is used to workaround internal compiler error (IBM xlf)
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nr1b_ => nr1b, nr2b_ => nr2b, nr3b_ => nr3b
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!
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USE printout_base, ONLY: &
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@ -1165,11 +1164,7 @@ END MODULE input_cp
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CALL metric_setup( wmass, press, cell_damping, greash, cell_dofree )
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! set thermostat parameter for cell
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qnh_ = 0.0d0
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temph_ = temph
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fnoseh_ = fnoseh
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if( fnoseh > 0.0d0 ) qnh_ = 2.d0 * ( 3 * 3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
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CALL cell_nose_init( temph, fnoseh )
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CALL real_space_mesh_setup( t2dpegrid_inp )
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@ -679,6 +679,17 @@
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CONTAINS
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subroutine cell_nose_init( temph_init, fnoseh_init )
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USE constants, ONLY: factem, pi, terahertz
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REAL(dbl), INTENT(IN) :: temph_init, fnoseh_init
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! set thermostat parameter for cell
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qnh = 0.0d0
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temph = temph_init
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fnoseh = fnoseh_init
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if( fnoseh > 0.0d0 ) qnh = 2.d0 * ( 3 * 3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
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return
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end subroutine
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subroutine cell_nosevel( vnhh, xnhh0, xnhhm, delt, velh, h, hold )
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implicit none
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real(kind=8), intent(inout) :: vnhh(3,3), velh(3,3)
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4
README
4
README
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@ -59,9 +59,7 @@ PWNC/ Source files for scf calculations with noncolinear magnetism (pwnc.x)
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pwtools/ Source files for post-processing of ph.x results,
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miscellaneous analysis programs
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CPV/ Source files for CP
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FPMD/ Source files for FPMD
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CPV/ Source files for CP/FPMD
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GUI/ or PWgui-*/ Source files for the GUI (GUI/ for CVS sources, while
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PWgui-*/ for the tarball *.tar.gz).
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@ -2913,7 +2913,7 @@ linux32:ifc )
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try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
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pcl_ph="D3"
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pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
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pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
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pcl_modules="PW CPV flib upftools $pcl_pw"
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pcl_dot=". Modules $pcl_modules"
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for dir in $pcl_dot
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do
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@ -394,7 +394,7 @@ linux32:ifc )
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try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
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pcl_ph="D3"
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pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
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pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
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pcl_modules="PW CPV flib upftools $pcl_pw"
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pcl_dot=". Modules $pcl_modules"
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for dir in $pcl_dot
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do
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@ -58,9 +58,6 @@ then
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echo $PWD/Modules/work.pc >> $PWD/pwtools/intel.pcl
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echo $PWD/PW/work.pc >> $PWD/pwtools/intel.pcl
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echo work.pc > $PWD/FPMD/intel.pcl
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echo $PWD/Modules/work.pc >> $PWD/FPMD/intel.pcl
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echo work.pc > $PWD/CPV/intel.pcl
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echo $PWD/Modules/work.pc >> $PWD/CPV/intel.pcl
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try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
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pcl_ph="D3"
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pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
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pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
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pcl_modules="PW CPV flib upftools $pcl_pw"
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pcl_dot=". Modules $pcl_modules"
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for dir in $pcl_dot
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do
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try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
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pcl_ph="D3"
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pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
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pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
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pcl_modules="PW CPV flib upftools $pcl_pw"
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pcl_dot=". Modules $pcl_modules"
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for dir in $pcl_dot
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do
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@ -11,7 +11,7 @@ do
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# set inter-directory dependencies
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case $DIR in
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Modules ) DEPENDS="" ;;
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PW | FPMD | CPV | flib | pwtools | upftools | atomic )
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PW | CPV | flib | pwtools | upftools | atomic )
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DEPENDS="../Modules" ;;
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PP | PWCOND | PWNC | Gamma | PH ) DEPENDS="../Modules ../PW" ;;
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D3 | Raman | Nmr) DEPENDS="../Modules ../PW ../PH" ;;
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@ -11,7 +11,7 @@ do
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# set inter-directory dependencies
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case $DIR in
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Modules ) DEPENDS="" ;;
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PW | FPMD | CPV | flib | pwtools | upftools | atomic )
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PW | CPV | flib | pwtools | upftools | atomic )
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DEPENDS="../Modules" ;;
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PP | PWCOND | PWNC | Gamma | PH ) DEPENDS="../Modules ../PW" ;;
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D3 | Raman | Nmr) DEPENDS="../Modules ../PW ../PH" ;;
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@ -44,7 +44,7 @@ tar -czf ../cp.tar.gz bin/ config* README* Make* make* \
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tar -czf ../fpmd.tar.gz bin/ config* README* Make* make* \
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install-sh install/ moduledep.sh License upftools/ \
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include/ Doc/ Modules/ clib/ flib/ \
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FPMD/
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CPV/
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tar -czf ../$GUI.tar.gz $GUI
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install-sh install/ moduledep.sh License upftools/ \
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include/ Doc/ Modules/ clib/ flib/ \
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PW/ PP/ PH/ Gamma/ PWNC/ PWCOND/ D3/ Raman/ pwtools/ \
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CPV/ FPMD/ atomic/ atomic_doc/ examples/ pseudo/ $GUI
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CPV/ atomic/ atomic_doc/ examples/ pseudo/ $GUI
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scp Doc/README Doc/ChangeLog Doc/BUGS Doc/manual.tex \
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Doc/*.png Doc/manual.pdf ../pw.tar.gz ../espresso.tar.gz \
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