| .. |
|
Coul_cut_2D_ph.f90
|
indexes nl now taken from fft type
|
2017-12-24 15:24:26 +01:00 |
|
Makefile
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +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
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +01:00 |
|
addusldos.f90
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
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
|
Would-be fix (?) for bug in phonon code with LSDA and core corrections:
|
2019-05-24 21:36:13 +00:00 |
|
compute_vsgga.f90
|
init_xc removed except in funct.f90 and other adjustments
|
2019-06-10 16:00:23 +00:00 |
|
dfpt_tetra_mod.f90
|
Time reversal symmetry was detected incorrectly for the phonon+restart case.
|
2019-06-19 15:47:03 +09:00 |
|
dgradcorr.f90
|
Out-of-bound error when converting (tot,magn) to (up,down) rho.
|
2019-06-06 12:52:16 +00:00 |
|
dnonloccorr.f90
|
Removal of unused variables, added one ONLY
|
2020-01-13 12:25:42 +00:00 |
|
dv_of_drho.f90
|
full lsda rho conversion
|
2019-01-21 12:02:37 +01:00 |
|
dv_rVV10.f90
|
Calculate vdW kernel on the fly: fourth commit
|
2019-09-23 14:50:52 -04:00 |
|
dv_vdW_DF.f90
|
Calculate vdW kernel on the fly: fourth commit
|
2019-09-23 14:50:52 -04:00 |
|
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
|
Workarounds and fixes for yesterday's commits
|
2020-02-29 08:59:35 +01:00 |
|
lanczos_nonhermitian.f90
|
clean TDDFPT/src/lr_readin.f90
|
2019-08-05 09:36:46 +02:00 |
|
lanczos_pseudohermitian.f90
|
clean TDDFPT/src/lr_readin.f90
|
2019-08-05 09:36:46 +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
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
lr_dot.f90
|
create ph_lanczos_iter.f90 and bo_lanczos_iter.f90;
|
2019-08-02 16:48:10 +02:00 |
|
lr_orthoUwfc.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
|
lr_sm1_psi.f90
|
Changes in TDDFPT:
|
2019-05-28 14:33:17 +00:00 |
|
lrcom.f90
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +01:00 |
|
make.depend
|
Dependencies updated
|
2020-03-31 18:04:08 +02:00 |
|
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
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
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_kplusq_nc.f90
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +01:00 |
|
set_small_group_of_q.f90
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +01:00 |
|
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
|
A rho-threshold fix for PH-PAW
|
2019-12-05 10:34:34 +01:00 |
|
setup_dmuxc.f90
|
init_xc removed except in funct.f90 and other adjustments
|
2019-06-10 16:00:23 +00:00 |
|
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
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
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
|
Developments on the LR_Modules routines to implement the calculation of the phonon frequencies in the noncollinear magnetic case. Note: the calculation of the Born effective charges does not work in this case yet, it will be fixed by a further development
|
2020-01-29 14:53:00 +01:00 |
|
star_q.f90
|
Some corrections needed to pass the tests:
|
2020-02-28 16:28:23 +00:00 |
791e594e01