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quantum-espresso
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- 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:
cavazzon 2004-11-25 15:43:24 +00:00
parent 99fba267b4
commit 87700b86cc
12 changed files with 36 additions and 35 deletions
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4
CPV/Makefile
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@ -135,11 +135,11 @@ fpmd.x : start.o $(FOBJS) $(LIBOBJ)
$(LD) -o fpmd.x start.o $(FOBJS) $(LIBOBJ) ../Modules/*.o \
../flib/eispack.o ../flib/ptools.a ../flib/flib.a ../clib/clib.a \
$(LDFLAGS)
- (cd ../bin ; ln -fs ../FPMD/fpmd.x . )
- (cd ../bin ; ln -fs ../CPV/fpmd.x . )
fpmdpp.x : fpmdpp.o
$(LD) -o fpmdpp.x fpmdpp.o $(LDFLAGS)
- (cd ../bin ; ln -fs ../FPMD/fpmdpp.x . )
- (cd ../bin ; ln -fs ../CPV/fpmdpp.x . )
clean :
- /bin/rm -f fpmd.x fpmdpp.x *.o *.mod version.h *.i core* *.F90 fort* \

33
CPV/input.f90
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@ -194,8 +194,6 @@ CONTAINS
USE printout_base, ONLY: &
title_ => title
#ifdef __PPPP
#endif
USE grid_dimensions, ONLY: &
nnrx, & ! variable is used to workaround internal compiler error (IBM xlf)
nr1_ => nr1, &
@ -956,7 +954,7 @@ END MODULE input_cp
! END manual
! ----------------------------------------------------------------------
USE kinds
USE kinds, ONLY: dbl
USE constants, ONLY: UMA_AU, pi
USE io_global, ONLY: ionode, stdout
@ -1050,7 +1048,7 @@ END MODULE input_cp
outdir, prefix, k3, nk3, k1, k2, woptical, noptical, boptical, &
electron_maxstep, tprnks, tprnks_empty, ks_path, diis_nreset, &
diis_temp, diis_nrot, diis_maxstep, diis_fthr, diis_size, diis_hcut, &
k_points, nk1, nk2, ortho_eps, diis_rothr, tchi2_inp, ortho_max, &
k_points, nk1, nk2, diis_rothr, tchi2_inp, ortho_max, ortho_eps, &
ekin_conv_thr, na_inp, ibrav, press, atom_mass, nkstot, xk, wmass, &
nbnd, nelec, nelup, tf_inp, cell_dofree, t2dpegrid_inp, &
diis_chguess, tpstab_inp, pstab_size_inp, ion_radius, atom_pfile, &
@ -1069,6 +1067,13 @@ END MODULE input_cp
pseudo_dir_ => pseudo_dir, &
prefix_ => prefix
USE control_flags, ONLY: program_name, lneb, tnoseh, &
ortho_max_ => ortho_max, &
tolp_ => tolp, &
ortho_eps_ => ortho_eps
#ifdef __PPPP
#endif
USE nose_ions, ONLY: nose_ions_setup
USE nose_electrons, ONLY: nose_electrons_setup
USE time_step, ONLY: set_time_step
@ -1097,20 +1102,14 @@ END MODULE input_cp
USE optical_properties, ONLY: optical_setup
USE reciprocal_space_mesh, ONLY: recvecs_units
USE cell_base, ONLY: cell_base_init, a1, a2, a3
USE cell_nose, ONLY: temph_ => temph, fnoseh_ => fnoseh, qnh_ => qnh
USE ions_base, ONLY: ions_base_init
USE cell_nose, ONLY: cell_nose_init
USE ions_base, ONLY: ions_base_init, self_interaction
USE ions_nose, ONLY: ions_noseinit
USE check_stop, ONLY: check_stop_init
!
USE control_flags, ONLY: lneb, tnoseh, &
tolp_ => tolp, &
ortho_max_ => ortho_max, &
ortho_eps_ => ortho_eps
!
USE constants, ONLY: factem, terahertz, pi, eps8
USE ions_base, ONLY: self_interaction
USE smallbox_grid_dimensions, ONLY: &
nr1b_ => nr1b, nr2b_ => nr2b, nr3b_ => nr3b
nnrbx, & ! variable is used to workaround internal compiler error (IBM xlf)
nr1b_ => nr1b, nr2b_ => nr2b, nr3b_ => nr3b
!
USE printout_base, ONLY: &
title_ => title
@ -1165,11 +1164,7 @@ END MODULE input_cp
CALL metric_setup( wmass, press, cell_damping, greash, cell_dofree )
! set thermostat parameter for cell
qnh_ = 0.0d0
temph_ = temph
fnoseh_ = fnoseh
if( fnoseh > 0.0d0 ) qnh_ = 2.d0 * ( 3 * 3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
CALL cell_nose_init( temph, fnoseh )
CALL real_space_mesh_setup( t2dpegrid_inp )

11
Modules/cell_base.f90
View File

@ -679,6 +679,17 @@
CONTAINS
subroutine cell_nose_init( temph_init, fnoseh_init )
USE constants, ONLY: factem, pi, terahertz
REAL(dbl), INTENT(IN) :: temph_init, fnoseh_init
! set thermostat parameter for cell
qnh = 0.0d0
temph = temph_init
fnoseh = fnoseh_init
if( fnoseh > 0.0d0 ) qnh = 2.d0 * ( 3 * 3 )*temph/factem/(fnoseh*(2.d0*pi)*terahertz)**2
return
end subroutine
subroutine cell_nosevel( vnhh, xnhh0, xnhhm, delt, velh, h, hold )
implicit none
real(kind=8), intent(inout) :: vnhh(3,3), velh(3,3)

4
README
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@ -59,9 +59,7 @@ PWNC/ Source files for scf calculations with noncolinear magnetism (pwnc.x)
pwtools/ Source files for post-processing of ph.x results,
miscellaneous analysis programs
CPV/ Source files for CP
FPMD/ Source files for FPMD
CPV/ Source files for CP/FPMD
GUI/ or PWgui-*/ Source files for the GUI (GUI/ for CVS sources, while
PWgui-*/ for the tarball *.tar.gz).

2
configure vendored
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@ -2913,7 +2913,7 @@ linux32:ifc )
try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
pcl_ph="D3"
pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
pcl_modules="PW CPV flib upftools $pcl_pw"
pcl_dot=". Modules $pcl_modules"
for dir in $pcl_dot
do

2
configure.ac
View File

@ -394,7 +394,7 @@ linux32:ifc )
try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
pcl_ph="D3"
pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
pcl_modules="PW CPV flib upftools $pcl_pw"
pcl_dot=". Modules $pcl_modules"
for dir in $pcl_dot
do

3
configure.old
View File

@ -58,9 +58,6 @@ then
echo $PWD/Modules/work.pc >> $PWD/pwtools/intel.pcl
echo $PWD/PW/work.pc >> $PWD/pwtools/intel.pcl
echo work.pc > $PWD/FPMD/intel.pcl
echo $PWD/Modules/work.pc >> $PWD/FPMD/intel.pcl
echo work.pc > $PWD/CPV/intel.pcl
echo $PWD/Modules/work.pc >> $PWD/CPV/intel.pcl

2
install/configure vendored
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@ -2913,7 +2913,7 @@ linux32:ifc )
try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
pcl_ph="D3"
pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
pcl_modules="PW CPV flib upftools $pcl_pw"
pcl_dot=". Modules $pcl_modules"
for dir in $pcl_dot
do

2
install/configure.ac
View File

@ -394,7 +394,7 @@ linux32:ifc )
try_f90flags="\$(FFLAGS) -cl,./intel.pcl"
pcl_ph="D3"
pcl_pw="PH PP Gamma PWNC PWCOND pwtools $pcl_ph"
pcl_modules="PW FPMD CPV flib upftools $pcl_pw"
pcl_modules="PW CPV flib upftools $pcl_pw"
pcl_dot=". Modules $pcl_modules"
for dir in $pcl_dot
do

2
install/makedeps.sh
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@ -11,7 +11,7 @@ do
# set inter-directory dependencies
case $DIR in
Modules ) DEPENDS="" ;;
PW | FPMD | CPV | flib | pwtools | upftools | atomic )
PW | CPV | flib | pwtools | upftools | atomic )
DEPENDS="../Modules" ;;
PP | PWCOND | PWNC | Gamma | PH ) DEPENDS="../Modules ../PW" ;;
D3 | Raman | Nmr) DEPENDS="../Modules ../PW ../PH" ;;

2
makedeps.sh
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@ -11,7 +11,7 @@ do
# set inter-directory dependencies
case $DIR in
Modules ) DEPENDS="" ;;
PW | FPMD | CPV | flib | pwtools | upftools | atomic )
PW | CPV | flib | pwtools | upftools | atomic )
DEPENDS="../Modules" ;;
PP | PWCOND | PWNC | Gamma | PH ) DEPENDS="../Modules ../PW" ;;
D3 | Raman | Nmr) DEPENDS="../Modules ../PW ../PH" ;;

4
release.sh
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@ -44,7 +44,7 @@ tar -czf ../cp.tar.gz bin/ config* README* Make* make* \
tar -czf ../fpmd.tar.gz bin/ config* README* Make* make* \
install-sh install/ moduledep.sh License upftools/ \
include/ Doc/ Modules/ clib/ flib/ \
FPMD/
CPV/
tar -czf ../$GUI.tar.gz $GUI
@ -59,7 +59,7 @@ tar -czf ../espresso.tar.gz bin/ config* README* Make* make* \
install-sh install/ moduledep.sh License upftools/ \
include/ Doc/ Modules/ clib/ flib/ \
PW/ PP/ PH/ Gamma/ PWNC/ PWCOND/ D3/ Raman/ pwtools/ \
CPV/ FPMD/ atomic/ atomic_doc/ examples/ pseudo/ $GUI
CPV/ atomic/ atomic_doc/ examples/ pseudo/ $GUI
scp Doc/README Doc/ChangeLog Doc/BUGS Doc/manual.tex \
Doc/*.png Doc/manual.pdf ../pw.tar.gz ../espresso.tar.gz \