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CMakeLists.txt
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fixed CMakelists.txt
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2023-11-14 20:40:09 +01:00 |
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Coul_cut_2D_ph.f90
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Unpredictable Ngm in phonons
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2022-05-10 17:52:39 +02:00 |
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Makefile
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Merge branch 'develop' into spawoc
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2023-11-03 17:51:38 +01:00 |
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adddvepsi_us.f90
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Spin_orbit cleanup
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2021-11-15 09:40:07 +01:00 |
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adddvhubscf.f90
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adddvhubscf: ZGEMM implementation
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2024-04-18 18:40:29 +02:00 |
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adddvscf.f90
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Merge adddvscf and adddvscf_ph_mag
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2021-10-04 22:42:56 +09:00 |
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addusdbec.f90
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Upgrade of the TDDFPT codes using the new logic of the global indices igk_k(1:3,ik) and ngk(ik).
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2016-06-12 17:26:36 +00:00 |
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addusdbec_nc.f90
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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
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2020-01-29 14:53:00 +01:00 |
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addusddenseq.f90
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fix uspp bug
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2020-07-15 11:03:36 +02:00 |
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addusldos.f90
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Interpolation table in G space
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2020-03-12 22:05:47 +01:00 |
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apply_dpot.f90
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Phonon-gpu openACC acceleration of apply_dpot routine.
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2022-06-29 10:01:24 +02:00 |
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apply_dpot_mod.f90
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Phonon-gpu openACC acceleration of apply_dpot routine.
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2022-06-29 10:01:24 +02:00 |
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apply_trev.f90
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in sinc with QE 7.2
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2023-09-22 18:16:41 +02:00 |
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c_bands_ph.f90
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Cleanup of "basis" module
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2024-04-30 15:18:45 +02:00 |
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ccg_psi.f90
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Ford-PHonon - part 3
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2021-09-09 10:15:47 +02:00 |
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ccgsolve_all.f90
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update turbo_eels to uk_hackaton
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2022-06-29 10:08:42 +02:00 |
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cft_wave.f90
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TDDFPT/src/lr_calc_dens_magnons.f90 ported on GPU
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2023-03-07 13:54:24 +01:00 |
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cg_psi.f90
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cgsolve partially ported and working on nc (wip)
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2022-06-29 10:05:34 +02:00 |
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cgsolve_all.f90
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Fix all tddfpt tests
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2024-04-23 14:24:59 +02:00 |
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ch_psi_all.f90
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Compute becp only if okvan is true in LR_Modules/ch_psi_all.f90
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2024-05-10 17:25:23 +02:00 |
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ch_psi_all_complex.f90
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Update cabec related things in ph, tddfpt, hp
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2023-10-24 16:36:23 +02:00 |
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check_q_points_sym.f90
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Implementation of the new code hp.x to compute Hubbard U from DFPT.
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2018-08-29 14:54:42 +02:00 |
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compute_vsgga.f90
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dxc_LR - compute_vsgga on acc
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2022-07-22 10:25:33 +02:00 |
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dfpt_tetra_mod.f90
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Previous fix would not work with degenerate eigenvalues
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2020-04-26 14:48:59 +00:00 |
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dgradcorr.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
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dnonloccorr.f90
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Minor changes: comments, removal of commented out lines
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2021-01-06 16:06:22 +01:00 |
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dv_of_drho.f90
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XClib - all in module xc_lib
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2021-01-06 15:42:52 +01:00 |
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dv_rVV10.f90
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Calculate vdW kernel on the fly: fourth commit
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2019-09-23 14:50:52 -04:00 |
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dv_vdW_DF.f90
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vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup
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2020-05-21 12:49:41 -04:00 |
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dynmat_sub.f90
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[skip-CI] Correct units and physical constants
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2022-07-14 22:30:27 +02:00 |
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efermi_shift.f90
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Refactor the factor of 2 in efermi_shift with PAW
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2021-09-10 14:47:22 +09:00 |
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h_prec.f90
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hpsi, spsi init in ch_psi on device
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2022-06-29 10:02:45 +02:00 |
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incdrhoscf.f90
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Fix ph_base/ tests at Gamma (still broken with kpoints)
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2024-04-23 14:28:45 +02:00 |
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incdrhoscf_nc.f90
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Fix ph_base/ tests at Gamma (still broken with kpoints)
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2024-04-23 14:28:45 +02:00 |
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lanczos_nonhermitian.f90
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clean TDDFPT/src/lr_readin.f90
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2019-08-05 09:36:46 +02:00 |
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lanczos_nonhermitian_c.f90
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move some routines to LR_MODULES
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2021-05-28 16:26:09 +02:00 |
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lanczos_pseudohermitian.f90
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clean TDDFPT/src/lr_readin.f90
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2019-08-05 09:36:46 +02:00 |
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lanczos_pseudohermitian_c.f90
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move some routines to LR_MODULES
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2021-05-28 16:26:09 +02:00 |
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localdos.f90
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Fix ph_base/ tests at Gamma (still broken with kpoints)
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2024-04-23 14:28:45 +02:00 |
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lr_addusddens.f90
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Interpolation table in G space
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2020-03-12 22:05:47 +01:00 |
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lr_dot.f90
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remove some present
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2024-03-22 11:12:26 +01:00 |
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lr_dot_magnons.f90
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fix LR_MODULES/lr_dot_magnons.f90
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2021-07-22 09:36:11 +02:00 |
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lr_orthoUwfc.f90
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Merge branch 'develop' into 'dfpt_bands_fix'
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2024-05-13 17:27:14 +00:00 |
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lr_sm1_psi.f90
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remove some present
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2024-03-22 11:12:26 +01:00 |
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lr_sym_mod.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
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lrcom.f90
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Some cleanup
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2023-10-24 16:36:23 +02:00 |
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mix_pot.f90
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Remove hardcoded maxter in mix_pot. Use allocatable arrays.
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2021-09-17 12:49:01 +09:00 |
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mode_group.f90
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Moving some routines from PH to LR_Modules
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2018-08-01 09:24:48 +00:00 |
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newdq.f90
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DFT+Hubbard noncollinear (cleanup)
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2023-11-29 09:55:22 +00:00 |
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non_scf_ph.f90
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Second round of "using_et*" removal
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2024-02-11 10:36:44 +01:00 |
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orthogonalize.f90
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fix turbo_davidson
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2024-05-10 15:09:35 +02:00 |
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qdipol_cryst.f90
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Spin_orbit cleanup
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2021-11-15 09:40:07 +01:00 |
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response_kernels.f90
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Fix all ph_base/ tests (kpoints case fixed)
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2024-04-23 14:28:46 +02:00 |
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set_dbecsum_nc.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
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set_int3_nc.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
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set_intq_nc.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
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set_kplusq_nc.f90
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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
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2020-01-29 14:53:00 +01:00 |
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set_small_group_of_q.f90
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Incorrect detection of inversion symmetry in phonons fixed (Phil Wang, JHU).
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2020-08-03 19:20:31 +02:00 |
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setqmod.f90
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Implementation of the new code hp.x to compute Hubbard U from DFPT.
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2018-08-29 14:54:42 +02:00 |
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setup_alpha_pv.f90
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Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
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2016-12-23 12:49:16 +00:00 |
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setup_dgc.f90
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some acc optimization fixes
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2022-12-13 15:32:38 +01:00 |
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setup_dmuxc.f90
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some acc optimization fixes
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2022-12-13 15:32:38 +01:00 |
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setup_nbnd_occ.f90
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update magnon test-suite
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2023-03-07 12:56:30 +01:00 |
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setup_nscf.f90
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Phonon with DFT+U fixed
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2024-05-07 23:05:09 +02:00 |
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sgam_lr.f90
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Implementation of the new code hp.x to compute Hubbard U from DFPT.
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2018-08-29 14:54:42 +02:00 |
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smallgq.f90
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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
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2020-01-29 14:53:00 +01:00 |
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star_q.f90
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Missing variables initialization.
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2020-08-13 18:44:33 +02:00 |
9c870f6dcf