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quantum-espresso/LR_Modules
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Paolo Giannozzi 814c3d5615 Cleanup of parallel modules: 
- mp_world and world_comm should be used only in MPI initialization,
  not directly in codes - replaced by mp_images and intra_image_comm
  (except in a few cases whose usage is unclear to me)
- mp_global should be used only to provide initialization routines
  mp_startup, mp_global_end
- specific mp_* modules should be used for parallelization level on *
  (* = images, pools, bands, orhtoh, ...)
Nothing actually changes (I hope) but things will look cleaner if the module
for the required parallelization level is USEd instead of a generic one that
does too meny things at the same time. The final goal of this operation is to
better disentangle the various parallelization levels and to have a better
organized, more granular MPI initialization that does not introduces artificial
and meaningless dependencies. Not done for: PHonon, CPV, TDDFPT, GWW, EPW
 		2019-01-31 15:51:00 +01:00
..
Coul_cut_2D_ph.f90 indexes nl now taken from fft type 2017-12-24 15:24:26 +01:00
Makefile 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 2018-10-30 16:20:32 +01:00
adddvepsi_us.f90 more changes at the smmothing of beta- and q-funcions 2017-07-15 23:16:18 +00:00
adddvscf.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
addusdbec.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
addusdbec_nc.f90 Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik). 2016-06-12 17:26:36 +00:00
addusldos.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
apply_dpot.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
cft_wave.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
cg_psi.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
cgsolve_all.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
ch_psi_all.f90 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 2018-10-30 16:20:32 +01:00
check_q_points_sym.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
commutator_Hx_psi.f90 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 2018-10-30 16:20:32 +01:00
commutator_Vhubx_psi.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
compute_vsgga.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
dfpt_tetra_mod.f90 Fixes for two potential out-of-bound errors - Mitsuaki Kawamura 2018-05-15 14:03:33 +02:00
dgradcorr.f90 full lsda rho conversion 2019-01-21 12:02:37 +01:00
dnonloccorr.f90 Believe it or not, CMPLX(0.d0,0.d0) /= (0.d0,0.d0) : the latter is a double 2017-02-17 13:11:41 +00:00
dv_of_drho.f90 full lsda rho conversion 2019-01-21 12:02:37 +01:00
dv_rVV10.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
dv_vdW_DF.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
dynmat_sub.f90 Splitting of the program dynmat.f90. 2016-05-04 15:31:48 +00:00
h_prec.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
incdrhoscf.f90 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
incdrhoscf_nc.f90 Rename module wavefunctions_module to wavefunctions 2018-07-12 16:11:48 +02:00
localdos.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
lr_addusddens.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
lr_orthoUwfc.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
lr_sm1_psi.f90 Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
lrcom.f90 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 2018-10-30 16:20:32 +01:00
make.depend Cleanup of parallel modules: 2019-01-31 15:51:00 +01:00
mix_pot.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
mode_group.f90 Moving some routines from PH to LR_Modules 2018-08-01 09:24:48 +00:00
newdq.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
orthogonalize.f90 Second copy of "set_bgrp_index" replaced by generic routine "divide" 2017-12-23 22:28:53 +01:00
qdipol_cryst.f90 Copying the routine qdipol_cryst.f90 from PHonon/PH to LR_Modules 2016-02-28 13:09:03 +00:00
set_dbecsum_nc.f90 set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 2016-01-22 03:00:30 +00:00
set_int3_nc.f90 set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files 2016-01-22 03:00:30 +00:00
set_small_group_of_q.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
setqmod.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
setup_alpha_pv.f90 Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura 2016-12-23 12:49:16 +00:00
setup_dgc.f90 full lsda rho conversion 2019-01-21 12:02:37 +01:00
setup_dmuxc.f90 merge develop with rho_updw_mz 2019-01-14 11:40:47 +01:00
setup_nbnd_occ.f90 Bugfix in PHonon when a constrained magnetization is used for insulators 2017-10-16 09:04:26 +00:00
setup_nscf.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
setup_offset_beta.f90 1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross, 2018-10-30 16:20:32 +01:00
sgam_lr.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
smallgq.f90 Implementation of the new code hp.x to compute Hubbard U from DFPT. 2018-08-29 14:54:42 +02:00
star_q.f90 Moving some routines from PH to LR_Modules 2018-08-01 09:24:48 +00:00