| .. |
|
CMakeLists.txt
|
Modularize linear response with noncollinear magnetism
|
2024-08-10 15:28:49 +00:00 |
|
Coul_cut_2D_ph.f90
|
Unpredictable Ngm in phonons
|
2022-05-10 17:52:39 +02:00 |
|
Makefile
|
Modularize linear response with noncollinear magnetism
|
2024-08-10 15:28:49 +00:00 |
|
adddvepsi_us.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
adddvhubscf.f90
|
adddvhubscf: ZGEMM implementation
|
2024-04-18 18:40:29 +02:00 |
|
adddvscf.f90
|
Merge adddvscf and adddvscf_ph_mag
|
2021-10-04 22:42:56 +09:00 |
|
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 |
|
addusddenseq.f90
|
fix uspp bug
|
2020-07-15 11:03:36 +02:00 |
|
addusldos.f90
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
apply_dpot.f90
|
Phonon-gpu openACC acceleration of apply_dpot routine.
|
2022-06-29 10:01:24 +02:00 |
|
apply_dpot_mod.f90
|
Phonon-gpu openACC acceleration of apply_dpot routine.
|
2022-06-29 10:01:24 +02:00 |
|
apply_trev.f90
|
in sinc with QE 7.2
|
2023-09-22 18:16:41 +02:00 |
|
c_bands_ph.f90
|
Cleanup of "basis" module
|
2024-04-30 15:18:45 +02:00 |
|
ccg_psi.f90
|
Ford-PHonon - part 3
|
2021-09-09 10:15:47 +02:00 |
|
ccgsolve_all.f90
|
update turbo_eels to uk_hackaton
|
2022-06-29 10:08:42 +02:00 |
|
cft_wave.f90
|
TDDFPT/src/lr_calc_dens_magnons.f90 ported on GPU
|
2023-03-07 13:54:24 +01:00 |
|
cg_psi.f90
|
cgsolve partially ported and working on nc (wip)
|
2022-06-29 10:05:34 +02:00 |
|
cgsolve_all.f90
|
Fix all tddfpt tests
|
2024-04-23 14:24:59 +02:00 |
|
ch_psi_all.f90
|
Yet another cuda_dger removed
|
2024-08-21 10:34:41 +02:00 |
|
ch_psi_all_complex.f90
|
Fix ph and tddfpt with the new h_psi_gpu/s_psi_acc
|
2024-08-14 11:19:41 +02:00 |
|
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 |
|
compute_vsgga.f90
|
dxc_LR - compute_vsgga on acc
|
2022-07-22 10:25:33 +02:00 |
|
dfpt_tetra_mod.f90
|
Previous fix would not work with degenerate eigenvalues
|
2020-04-26 14:48:59 +00:00 |
|
dgradcorr.f90
|
Reshuffling of spin-orbit variables
|
2021-10-22 07:56:50 +02:00 |
|
dnonloccorr.f90
|
Minor changes: comments, removal of commented out lines
|
2021-01-06 16:06:22 +01:00 |
|
dv_of_drho.f90
|
Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument
|
2024-08-21 15:23:15 +02:00 |
|
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
|
[skip-CI] Correct units and physical constants
|
2022-07-14 22:30:27 +02:00 |
|
efermi_shift.f90
|
Modularize linear response symmetry - symmetrization of density and potential
|
2024-08-19 20:28:28 +00:00 |
|
h_prec.f90
|
hpsi, spsi init in ch_psi on device
|
2022-06-29 10:02:45 +02:00 |
|
incdrhoscf.f90
|
Fix ph_base/ tests at Gamma (still broken with kpoints)
|
2024-04-23 14:28:45 +02:00 |
|
incdrhoscf_nc.f90
|
Fix ph_base/ tests at Gamma (still broken with kpoints)
|
2024-04-23 14:28:45 +02:00 |
|
lanczos_nonhermitian.f90
|
clean TDDFPT/src/lr_readin.f90
|
2019-08-05 09:36:46 +02:00 |
|
lanczos_nonhermitian_c.f90
|
move some routines to LR_MODULES
|
2021-05-28 16:26:09 +02:00 |
|
lanczos_pseudohermitian.f90
|
clean TDDFPT/src/lr_readin.f90
|
2019-08-05 09:36:46 +02:00 |
|
lanczos_pseudohermitian_c.f90
|
move some routines to LR_MODULES
|
2021-05-28 16:26:09 +02:00 |
|
localdos.f90
|
Fix ph_base/ tests at Gamma (still broken with kpoints)
|
2024-04-23 14:28:45 +02:00 |
|
lr_addusddens.f90
|
Interpolation table in G space
|
2020-03-12 22:05:47 +01:00 |
|
lr_dot.f90
|
remove some present
|
2024-03-22 11:12:26 +01:00 |
|
lr_dot_magnons.f90
|
fix LR_MODULES/lr_dot_magnons.f90
|
2021-07-22 09:36:11 +02:00 |
|
lr_nc_mag.f90
|
Modularize linear response with noncollinear magnetism
|
2024-08-10 15:28:49 +00:00 |
|
lr_orthoUwfc.f90
|
Merge branch 'develop' into 'dfpt_bands_fix'
|
2024-05-13 17:27:14 +00:00 |
|
lr_sm1_psi.f90
|
remove some present
|
2024-03-22 11:12:26 +01:00 |
|
lr_sym_mod.f90
|
Reshuffling of spin-orbit variables
|
2021-10-22 07:56:50 +02:00 |
|
lrcom.f90
|
Modularize linear response symmetry - symmetrization of density and potential
|
2024-08-19 20:28:28 +00:00 |
|
mix_pot.f90
|
Remove hardcoded maxter in mix_pot. Use allocatable arrays.
|
2021-09-17 12:49:01 +09:00 |
|
mode_group.f90
|
Moving some routines from PH to LR_Modules
|
2018-08-01 09:24:48 +00:00 |
|
newdq.f90
|
DFT+Hubbard noncollinear (cleanup)
|
2023-11-29 09:55:22 +00:00 |
|
non_scf_ph.f90
|
Second round of "using_et*" removal
|
2024-02-11 10:36:44 +01:00 |
|
orthogonalize.f90
|
Fix ph and tddfpt with the new h_psi_gpu/s_psi_acc
|
2024-08-14 11:19:41 +02:00 |
|
qdipol_cryst.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
response_kernels.f90
|
Modularize linear response with noncollinear magnetism
|
2024-08-10 15:28:49 +00:00 |
|
set_dbecsum_nc.f90
|
Reshuffling of spin-orbit variables
|
2021-10-22 07:56:50 +02:00 |
|
set_int3_nc.f90
|
Reshuffling of spin-orbit variables
|
2021-10-22 07:56:50 +02:00 |
|
set_intq_nc.f90
|
Reshuffling of spin-orbit variables
|
2021-10-22 07:56:50 +02:00 |
|
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
|
Incorrect detection of inversion symmetry in phonons fixed (Phil Wang, JHU).
|
2020-08-03 19:20:31 +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
|
some acc optimization fixes
|
2022-12-13 15:32:38 +01:00 |
|
setup_dmuxc.f90
|
some acc optimization fixes
|
2022-12-13 15:32:38 +01:00 |
|
setup_nbnd_occ.f90
|
update magnon test-suite
|
2023-03-07 12:56:30 +01:00 |
|
setup_nscf.f90
|
Phonon with DFT+U fixed
|
2024-05-07 23:05:09 +02:00 |
|
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
|
Missing variables initialization.
|
2020-08-13 18:44:33 +02:00 |
dccef68e5c