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quantum-espresso/CPV
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giannozz 86186c5c7d Small change to the installation mechanism: the list of locations for 
modules is provided by the Makefile in each subdirectory, rather than
by make.sys. No big advantage but neater solution than before


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
 		2009-07-22 17:18:42 +00:00
..
Makefile Small change to the installation mechanism: the list of locations for 2009-07-22 17:18:42 +00:00
adjef.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
atoms_type.f90 - static arrays dimensioned with natx removed 2006-03-24 18:51:06 +00:00
berryion.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
bessel.f90 - same eletronic occupations array between FPMD/CPV 2006-08-03 17:47:35 +00:00
bforceion.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
brillouin.f90 - group communicator variable substituted with intra_image_comm, 2006-03-23 09:19:43 +00:00
cg.f90 wraper.f90 was actually already unused 2009-04-05 08:47:35 +00:00
cg_sub.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cglib.f90 wraper.f90 was actually already unused 2009-04-05 08:47:35 +00:00
chargedensity.f90 - OpenMP parallelization 2009-05-24 17:33:58 +00:00
chargemix.f90 - same eletronic occupations array between FPMD/CPV 2006-08-03 17:47:35 +00:00
chi2.f90 - cleanup, module cell_module substituted by cell_base + interfaces 2006-10-06 17:21:32 +00:00
compute_fes_grads.f90 Cleanup. Added a routine to remove the component of a generic vector orthogonal 2007-03-12 14:15:00 +00:00
compute_scf.f90 Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1. 2007-01-20 02:26:49 +00:00
cp_autopilot.f90 Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 2008-04-09 23:39:53 +00:00
cp_emass.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cp_fpmd.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
cp_interfaces.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cp_restart.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
cp_version.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
cplib.f90 - some more OpenMP parallelization 2009-05-29 15:50:27 +00:00
cplib_meta.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cpr.f90 - CP: code that set the total force equal to zero at every 2009-07-14 16:27:50 +00:00
cpr_mod.f90 - unused subroutine removed 2007-03-05 10:16:05 +00:00
cprstart.f90 #ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled 2009-03-25 15:11:41 +00:00
cprsub.f90 - array dbec distributed across processors of the ortho group 2008-08-26 11:56:25 +00:00
dealloc.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
dforceb.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
efermi.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
efield.f90 *** empty log message *** 2008-05-15 15:06:05 +00:00
eigs0.f90 - cleanup of scalapack and other linear algebra subroutines 2008-12-08 12:55:54 +00:00
electrons.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
emptystates.f90 - again on ortho_group, small fix in group creation 2007-08-11 15:48:11 +00:00
ensemble_dft.f90 Bug corrected for cg and ensemble dft calculations. 2008-06-27 10:45:32 +00:00
entropy.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
environment.f90 - print out the number of threads, when QE is compiled with OpenMP 2009-05-31 07:57:17 +00:00
exch_corr.f90 - OpenMP parallelization 2009-05-24 17:33:58 +00:00
fft.f90 - new interface for ACML(AMD Core Math Library) fft driver 2008-08-29 13:25:46 +00:00
forceconv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
forces.f90 - OpenMP parallelization 2009-05-24 17:33:58 +00:00
fpmdpp.f90 #ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled 2009-03-25 15:11:41 +00:00
fromscra.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
geninv.f90 More cleanup from Axel: 2006-12-11 10:19:53 +00:00
gradrho.f90 - new simplified fft interface and simplified call tree 2007-12-31 11:01:33 +00:00
gtable.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
indices.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init.f90 - FPMD/CP merging of ions dynamics 2008-08-03 19:04:09 +00:00
init_run.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
inner_loop.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
inner_loop_cold.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
input.f90 xc_type (CP) replaced by input_dft (same meaning, in PW). Documentation 2009-06-23 08:47:26 +00:00
ions_positions.f90 - FPMD/CP merging of ions dynamics 2008-08-03 19:04:09 +00:00
ksstates.f90 - new simplified fft interface and simplified call tree 2007-12-31 11:01:33 +00:00
main.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
main_loops.f90 Strings Method ('smd') removed from CP and from examples. 2007-11-01 13:39:43 +00:00
mainvar.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
make.depend Dependencies updated 2009-06-02 13:25:40 +00:00
metaxc.f90 elimination from CPV/metaxc.f90 of code non-specific parts that have been 2007-02-14 08:51:32 +00:00
modules.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
move_electrons.f90 - clean ups 2008-08-10 18:39:17 +00:00
nl_base.f90 - bug fix in OpenMP parallelization 2009-06-14 19:20:28 +00:00
nlcc.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
ortho.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
ortho_base.f90 - bug fix in OpenMP parallelization 2009-06-14 19:20:28 +00:00
para.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
path_routines.f90 - direct call to C functions substituted with a call to wrappers 2009-04-05 07:48:02 +00:00
phasefactor.f90 - OpenMP parallelization 2009-05-24 17:33:58 +00:00
polarization.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
potentials.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
pres_ai_mod.f90 Variables read in module pres_ai_mod have been added to input_parameters: 2006-12-12 15:35:11 +00:00
print_out.f90 - New verbosity rules: 2008-10-28 17:38:01 +00:00
problem_size.f90 Removal of a few occurrences of static dimensioning to "ndmx" 2007-10-17 07:47:49 +00:00
pseudo_base.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
pseudopot.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
pseudopot_sub.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
qmatrixd.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
qqberry.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
read_pseudo.f90 Fixed compatibility with UPFv2 that was broken. 2009-04-02 16:07:35 +00:00
restart.f90 - cleanup 2008-12-15 12:01:06 +00:00
restart_sub.f90 - cleanup 2008-12-15 12:01:06 +00:00
runcp.f90 - OpenMP parallelization 2009-05-24 17:33:58 +00:00
spharmonic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
spline.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
stop_run.f90 *** empty log message *** 2008-05-15 15:06:05 +00:00
stress.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
turbo.f90 - group communicator variable substituted with intra_image_comm, 2006-03-23 09:19:43 +00:00
util.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vanderwaals.f90 - forgotten commit, mostly clean-ups 2008-07-26 08:20:13 +00:00
vol_clu.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
wannier.f90 Added possibility to calculate Wannier functions through Jacobi rotations 2009-03-04 10:43:48 +00:00
wannier_base.f90 Added possibility to calculate Wannier functions through Jacobi rotations 2009-03-04 10:43:48 +00:00
wave.f90 - some more OpenMP parallelization 2009-05-29 15:50:27 +00:00
wave_types.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
waveinit.f90 - more CP/FPMD merging 2005-09-15 16:51:35 +00:00
wf.f90 Added possibility to calculate Wannier functions through Jacobi rotations 2009-03-04 10:43:48 +00:00