..
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. Extension of the HP code to compute also inter-site V (DFT+U+V case)
2020-04-17 11:01:51 +00:00
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
1. Debugging of the DFT+U implementation with "background"
2020-04-24 17:45:01 +02:00
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
Previous fix would not work with degenerate eigenvalues
2020-04-26 14:48:59 +00:00
dgradcorr.f90
Out-of-bound error when converting (tot,magn) to (up,down) rho.
2019-06-06 12:52:16 +00:00
dnonloccorr.f90
vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup
2020-05-21 12:49:41 -04:00
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
vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup
2020-05-21 12:49:41 -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
1. Extension of the HP code to compute also inter-site V (DFT+U+V case)
2020-04-17 11:01:51 +00:00
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
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
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