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CMakeLists.txt
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Cleanup phonon dvscf symmetrization. Gather and scatter once, and symmetrize both potential and magnetization at the same time.
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2024-11-09 00:41:09 +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 remote-tracking branch 'upstream/develop' into lr_dfpt_kernel
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2024-11-09 00:59:37 +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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Safeguard for GPU execution of non-GPU code
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2025-02-07 17:20:12 +01:00 |
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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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Cleanup: removal of level-1 blas and cublas interfaces
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2025-02-06 17:04:58 +01:00 |
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cft_wave.f90
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Bugfix for the test-suite with DFT+Hubbard
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2024-12-03 09:30:21 +00:00 |
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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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'USE cublas' and level-1 blas replaced by simple fortran + ACC
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2025-02-04 12:52:58 +01:00 |
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ch_psi_all.f90
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Safeguard for GPU execution of non-GPU code
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2025-02-07 17:20:12 +01:00 |
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ch_psi_all_complex.f90
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Safeguard for GPU execution of non-GPU code
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2025-02-07 17:20:12 +01:00 |
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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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Multipoles
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2025-01-17 21:39:05 +00:00 |
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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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Change size of soft drho from dfftp to dffts. Unify names to drhos, drhop, dvscfs, dvscfp
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2024-11-12 23:39:21 +01:00 |
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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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Continue fixing array size of drhos into dffts and renaming into drhos and drhop.
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2024-11-13 00:13:08 +01:00 |
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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_nc_mag.f90
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Modularize linear response with noncollinear magnetism
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2024-08-10 15:28:49 +00:00 |
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lr_orthoUwfc.f90
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More cleanup of DFT+(GP)U: Hubbard manifold (mostly) manipulated on GPU
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2025-02-07 16:56:36 +01:00 |
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lr_sm1_psi.f90
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Cleanup of 'use cublas': use explicit interface instead. for uniformity
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2025-02-04 10:52:49 +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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lr_two_chem.f90
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Continue fixing array size of drhos into dffts and renaming into drhos and drhop.
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2024-11-13 00:13:08 +01:00 |
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lrcom.f90
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Multipoles
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2025-01-17 21:39:05 +00:00 |
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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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Cleanup of 'use cublas': use explicit interface instead. for uniformity
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2025-02-04 10:52:49 +01:00 |
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psymdvscf.f90
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Cleanup phonon dvscf symmetrization. Gather and scatter once, and symmetrize both potential and magnetization at the same time.
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2024-11-09 00:41:09 +01:00 |
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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 missing initialization and divide by zero errors found using intel compiler.
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2024-11-13 02:34:16 +01:00 |
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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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Implementation of linear response at finite-q with 2 chemical potentials
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2024-10-15 16:17:39 +02:00 |
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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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Implementation of linear response at finite-q with 2 chemical potentials
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2024-10-15 16:17:39 +02:00 |
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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 |
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sym_def.f90
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Move sym_def, symdvscf, psymdvscf from PH to LR_Modules
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2024-10-19 18:36:40 +02:00 |
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sym_dmag.f90
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Cleanup phonon dvscf symmetrization. Gather and scatter once, and symmetrize both potential and magnetization at the same time.
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2024-11-09 00:41:09 +01:00 |
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symdvscf.f90
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Cleanup phonon dvscf symmetrization. Gather and scatter once, and symmetrize both potential and magnetization at the same time.
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2024-11-09 00:41:09 +01:00 |
0b92c90d57