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quantum-espresso/atomic/Makefile

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PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
#
# Makefile for atomic code
#
include ../make.sys
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
LD1OBJS = \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
add_exchange.o \
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
all_electron.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
ascheq.o \
ascheqps.o \
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
ascheqps_drv.o \
calculation of C6 vdW coefficent using the full dft response function added git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3510 c92efa57-630b-4861-b058-cf58834340f0
2006-11-05 10:39:16 +08:00
c6_dft.o \
Calculation of the frequency dependent atomic polarizability and van der Waals C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the kinetic energy functional is implemented in atomic code. A directory with some examples is added in atomic_doc Contributed by Huy-Viet Nguyen (SISSA). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
2005-11-25 00:11:56 +08:00
c6_tfvw.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
cfdsol.o \
chargeps.o \
compute_chi.o \
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
compute_chi_tm.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
compute_det.o \
compute_phi.o \
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
compute_phi_tm.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
compute_phius.o \
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
compute_potps.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
compute_solution.o \
descreening.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
dfx_new.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
dir_outward.o \
dirsol.o \
dmixp.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
drhoofv.o \
drho0ofvx.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
do_mesh.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
dvex.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
el_config.o \
elsd.o \
elsdps.o \
esic.o \
exc_t.o \
find_qi.o \
gener_pseudo.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
green.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
hartree.o \
int_0_inf_dr.o \
integrate_inward.o \
integrate_outward.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
inward.o \
outward.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
intref.o \
ld1_readin.o \
ld1_setup.o \
ld1_writeout.o \
lderiv.o \
lderivps.o \
lschps.o \
newd_at.o \
new_potential.o \
nodenum.o \
normalize.o \
More atomic code cleanup - el_config.f90 now contains all routines reading electronic configuration - occ_spin.f90 contains all routines that assign spin or j top states - more explicit message - issue warning but do not stop if generating an USPP with zero augmentation charge git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2586 c92efa57-630b-4861-b058-cf58834340f0
2005-12-14 01:58:01 +08:00
occ_spin.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
pseudovloc.o \
read_newpseudo.o \
read_pseudo.o \
read_pseudoupf.o \
run_pseudo.o \
run_test.o \
scf.o \
seriebes.o \
series.o \
set_rho_core.o \
Clean up of the atomic code. Improved separation of pseudopotential generation and test. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3945 c92efa57-630b-4861-b058-cf58834340f0
2007-05-12 19:01:56 +08:00
set_psi_in.o \
Optimized Effective Potential implemented in the atomic code currently : - ONLY for all-electron calculations - ONLY for non-relativistic case - determination of the exchange potential in the tail region tends to be ill defined ... rmax not too large are tipically needed sdg git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2097 c92efa57-630b-4861-b058-cf58834340f0
2005-08-12 22:37:55 +08:00
set_sl3.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
sic_correction.o \
starting_potential.o \
start_potps.o \
- added test in a spherical bessel function basis sets, not yet finished - fixed a weird problem that showed up only with the above test: the D_lm coefficients of the PP were not initialized for the spin-down (is=2) component in the lsda case for non-US PP in separable form (pseudotype=2). How the correct result was obtained anyway is something I still don't understand. Now the D_lm coefficients are always initialized in newd_at, where the screening term is calculated - some cleanup here and there git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3126 c92efa57-630b-4861-b058-cf58834340f0
2006-05-18 00:16:55 +08:00
test_bessel.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
trou.o \
ld1 should be able to generate and test Projector Augmented Wave setups. * Experimental * Guido Fratesi git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1625 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 22:31:57 +08:00
vdpack.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
vext.o \
vpack.o \
vxcgc.o \
vxc_t.o \
Misc patches from Axel git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1968 c92efa57-630b-4861-b058-cf58834340f0
2005-06-22 15:14:10 +08:00
write_cpmd.o \
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
write_paw_recon.o \
write_pseudo.o \
write_results.o \
write_resultsps.o \
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
write_upf.o
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
LD1MODS = \
ld1 should be able to generate and test Projector Augmented Wave setups. * Experimental * Guido Fratesi git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1625 c92efa57-630b-4861-b058-cf58834340f0
2005-02-08 22:31:57 +08:00
atomic_paw.o \
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
ld1inc.o \
The atomic code now uses the PW Modules to read UPF pseudopotentials. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1615 c92efa57-630b-4861-b058-cf58834340f0
2005-02-04 18:43:23 +08:00
parameters.o
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
MODULES = \
../Modules/constants.o \
../Modules/functionals.o \
../Modules/io_global.o \
../Modules/kind.o \
- FPMD/CP more merging - new module for merged FPMD/CP restart subroutines - starting work on XML restart/punch (cp_restart.f90) carlo git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
2004-11-15 20:13:22 +08:00
../Modules/io_files.o \
The atomic code now uses the PW Modules to read UPF pseudopotentials. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1615 c92efa57-630b-4861-b058-cf58834340f0
2005-02-04 18:43:23 +08:00
../Modules/pseudo_types.o \
- module random_numbers moved from flib to Modules to avoid circular dependency. All general purpouse modules should go in directory Modules! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2769 c92efa57-630b-4861-b058-cf58834340f0
2006-02-04 22:06:28 +08:00
../Modules/random_numbers.o \
Makefile and module names updated; format P should be 1P git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2873 c92efa57-630b-4861-b058-cf58834340f0
2006-03-07 21:29:01 +08:00
../Modules/read_upf.o \
Added missing stuff when linking on IBM with XLF Kostya git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2442 c92efa57-630b-4861-b058-cf58834340f0
2005-11-09 01:54:28 +08:00
../Modules/version.o \
../Modules/parameters.o ../Modules/parallel_include.o
*** empty log message *** git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@897 c92efa57-630b-4861-b058-cf58834340f0
2004-05-18 19:05:17 +08:00
Write version number instead of (bogus) date git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2361 c92efa57-630b-4861-b058-cf58834340f0
2005-10-25 21:29:59 +08:00
TLDEPS= bindir mods libs
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
Updated Makefile with better dependencies (AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 01:00:07 +08:00
all: tldeps ld1.x
Calculation of the frequency dependent atomic polarizability and van der Waals C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the kinetic energy functional is implemented in atomic code. A directory with some examples is added in atomic_doc Contributed by Huy-Viet Nguyen (SISSA). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
2005-11-25 00:11:56 +08:00
ld1.x: $(LD1OBJS) ld1.o $(LD1MODS) $(MODULES) $(PHOBJS) $(LIBOBJS)
now configure checks separately for serial and parallel compilers [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2258 c92efa57-630b-4861-b058-cf58834340f0
2005-10-06 02:11:25 +08:00
$(MPIF90) $(LDFLAGS) -o ld1.x \
Calculation of the frequency dependent atomic polarizability and van der Waals C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the kinetic energy functional is implemented in atomic code. A directory with some examples is added in atomic_doc Contributed by Huy-Viet Nguyen (SISSA). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2510 c92efa57-630b-4861-b058-cf58834340f0
2005-11-25 00:11:56 +08:00
ld1.o $(LD1OBJS) $(LD1MODS) $(MODULES) $(PHOBJS) $(LIBOBJS) $(LIBS)
cleanup and some reorganization [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 01:07:31 +08:00
- ( cd ../bin ; ln -fs ../atomic/ld1.x . )
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
Updated Makefile with better dependencies (AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 01:00:07 +08:00
tldeps:
test -n "$(TLDEPS)" && ( cd .. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
clean:
The routine calculating the exchange-correlation energy could produce NaN's under some circumstances git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3865 c92efa57-630b-4861-b058-cf58834340f0
2007-03-20 02:08:20 +08:00
- /bin/rm -f *.o *.F90 *.x $(LIB) *~ *.d *.mod *.tmp.* *.L
PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@889 c92efa57-630b-4861-b058-cf58834340f0
2004-05-14 23:33:08 +08:00
renamed .dependencies to make.depend, added them to CVS [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
2004-11-09 18:53:55 +08:00
include make.depend