scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/atomic
History
degironc ea12898a5d first implementation of Martyna-Tuckerman method to decouple periodic 
images in a cluster calculation.  Still to be tested in parallel, it
 has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
 to be ok. In the few cases considere there is no significant increase
 of workload with respect to the periodic calculation.

 plot_io.f90 moved from PP to flib because it may be needed
 in PW/martyna_tuckeman.f90 for debugging and in this way circular
 references are avoided. It only USE low-level modules like io_global,
 kinds, and constants so it should be ok.

 Module ws_base.f90 added in Modules. It deals with basic operations
 associated to Wigner-Seitz cell. The implementation should be general;
 it has been tested for SC and FCC only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
 		2009-09-09 12:59:40 +00:00
..
Makefile Misplaced routines re-placed, Makefiles updated: 2009-09-04 13:40:13 +00:00
add_exchange.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
all_electron.f90 Added subroutine compute_relpert in atomic/ in order to compute 2008-05-30 09:43:42 +00:00
ascheq.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
ascheqps.f90 Small bug fix: problem with format. 2009-02-25 16:30:04 +00:00
ascheqps_drv.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
atomic_paw.f90 Added the possibility to generate PAW dataset with rel=2 (still experimental). 2009-07-30 12:45:53 +00:00
c6_dft.f90 Other routines with unused variables, and removed old unused routines. 2009-02-25 16:51:30 +00:00
c6_tfvw.f90 There were a few occurrences of "cmplx(a,b)" (lowercase, not preprocessed). 2009-07-31 16:37:18 +00:00
calculate_gipaw_orbitals.f90 Added the possibility for obtaining the information for (GI)PAW 2008-03-19 15:44:19 +00:00
cfdsol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
chargeps.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
compute_chi.f90 bugfix, as radial grids are now only allocated up to mesh. 2008-04-18 12:36:15 +00:00
compute_chi_tm.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
compute_phi.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
compute_phi_tm.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
compute_phius.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
compute_potps.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
compute_potps_new.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
compute_q_3bess.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
compute_relpert.f90 Added subroutine compute_relpert in atomic/ in order to compute 2008-05-30 09:43:42 +00:00
compute_solution.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
descreening.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
dfx_new.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
dir_outward.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
dirsol.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
dmixp.f90 Bug fix: Avoid to leave allocated variables in dmixp when self consistency 2009-06-09 07:01:12 +00:00
drho0ofvx.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
drhoofv.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
dvex.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
el_config.f90 Error messages a bit more verbose. 2008-01-15 15:44:04 +00:00
elsd.f90 Clean-up of the routines that calculate the total energy. 2007-08-22 17:06:24 +00:00
elsd_highv.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
elsdps.f90 - vxc_t and exc_t moved to functionals.f90 2009-07-22 14:36:23 +00:00
elsdps_paw.f90 - vxc_t and exc_t moved to functionals.f90 2009-07-22 14:36:23 +00:00
esic.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
export_upf.f90 More of the same (previously forgotten) 2009-08-01 20:57:34 +00:00
find_qi.f90 Added a check to avoid the possibility of an infinite loop. 2009-04-03 09:28:54 +00:00
gener_pseudo.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
grad_log.f90 Added subroutine compute_relpert in atomic/ in order to compute 2008-05-30 09:43:42 +00:00
green.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
import_upf.f90 Added the possibility to generate PAW dataset with rel=2 (still experimental). 2009-07-30 12:45:53 +00:00
int_0_inf_dr.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
integrate_inward.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
integrate_outward.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
intref.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
inward.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
ld1.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
ld1_readin.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
ld1_setup.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
ld1_writeout.f90 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +00:00
ld1inc.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
lderiv.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
lderivps.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
lschps.f90 Other routines with unused variables, and removed old unused routines. 2009-02-25 16:51:30 +00:00
make.depend first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
new_potential.f90 - vxc_t and exc_t moved to functionals.f90 2009-07-22 14:36:23 +00:00
newd_at.f90 PAW Q pseudization could not work in the US-PP case. Substituted with a 2007-12-20 15:36:19 +00:00
nodenum.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
normalize.f90 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +00:00
occ_spin.f90 More clear error handling in the pseudopotential KS equation. 2007-10-11 15:14:49 +00:00
outward.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
parameters.f90 Reintroduced the changes to the paw pseudopotential generetion, not merged 2007-09-20 08:24:33 +00:00
partial_wave_expansion.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
paw_type.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
pseudo_q.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
pseudovloc.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
read_pseudo_ncpp.f90 There can be conflicts between the erf and erfc in QE and those provided 2009-07-08 10:29:32 +00:00
read_pseudo_rrkj3.f90 This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
run_pseudo.f90 Added the possibility to generate PAW dataset with rel=2 (still experimental). 2009-07-30 12:45:53 +00:00
run_test.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
scf.f90 Bug fix: Avoid to leave allocated variables in dmixp when self consistency 2009-06-09 07:01:12 +00:00
seriebes.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_psi_in.f90 some changes in atomic code. 2008-01-13 21:55:08 +00:00
set_rc_rv.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
set_rho_core.f90 Small changes. 2007-10-21 15:20:24 +00:00
set_sl3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic_correction.f90 - vxc_t and exc_t moved to functionals.f90 2009-07-22 14:36:23 +00:00
start_potps.f90 On popular request: added the possibility to save all-electron and pseudo 2008-04-16 10:12:11 +00:00
starting_potential.f90 Introduced two new variables in namelist test. lsdts(nc) is the lsd of 2007-08-29 14:51:37 +00:00
test_bessel.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
trou.f90 Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
v_of_rho_at.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
vdpack.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vext.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vpack.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vxcgc.f90 Misplaced routines re-placed, Makefiles updated: 2009-09-04 13:40:13 +00:00
write_ae_pseudo.f90 Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo. 2008-05-17 10:36:59 +00:00
write_cpmd.f90 configure updated (only configure.ac had been previously updated). 2007-06-20 17:04:47 +00:00
write_paw_recon.f90 This is a quite complex check-in, but actually not very much is done. Changelog follows. 2008-04-03 15:50:43 +00:00
write_pseudo.f90 configure updated (only configure.ac had been previously updated). 2007-06-20 17:04:47 +00:00
write_results.f90 Minor partial cleanup. Many routines declared unused variables. Many others 2009-02-25 15:58:53 +00:00
write_resultsps.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
write_upf.f90 More of the same (previously forgotten) 2009-08-01 20:57:34 +00:00