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19690 Commits

Author SHA1 Message Date
Jae-Mo Lihm c824589e20 pw2wannier90: Merge SCDM for collinear and noncollinear. Pool implemented for both. 2021-05-01 12:13:53 +09:00
Jae-Mo Lihm 5ccf2b2b3f pw2wannier90: Print pivot positions for SCDM 2021-05-01 11:43:35 +09:00
Jae-Mo Lihm 9a9557f643 pw2wannier90: Pool parallelization for SCDM amn (spinor not yet) 2021-05-01 11:23:01 +09:00
Jae-Mo Lihm 55e1e50a8b pw2wannier90: More cleanup for SCDM regarding psic 2021-04-25 23:03:14 +09:00
Jae-Mo Lihm f6e14976ae pw2wannier90: More cleanup for SCDM regarding pivot points 2021-04-25 22:57:13 +09:00
Jae-Mo Lihm cdc46b48b2 pw2wannier90: More cleanup for SCDM 2021-04-25 22:00:14 +09:00
Jae-Mo Lihm 90a6e67004 pw2wannier90: Cleanup SCDM. Remove numbands, replace with num_bands 2021-04-25 09:57:29 +09:00
Jae-Mo Lihm e88b7f1cf8 pw2wannier90: Cleanup SCDM 2021-04-25 09:56:29 +09:00
Jae-Mo Lihm e009427848 pw2wannier90: Use zgemm instead of zdotc in amn 2021-04-16 18:33:32 +09:00
Jae-Mo Lihm 62f21b96d4 pw2wannier90: Replace any_uspp with okvan. They are the same things. 2021-04-16 17:33:27 +09:00
Jae-Mo Lihm 6459e72157 pw2wannier90: Unify printing of k point progress 2021-04-16 17:25:53 +09:00
Jae-Mo Lihm 1c59fedf45 pw2wannier90: Add comments and cleanup in compute_orb and compute_shc 2021-04-16 17:15:22 +09:00
Jae-Mo Lihm 164116bb72 pw2wannier90: Use <k+b1|k+b2> = [<k+b2|k+b1>]* to speedup compute_orb. 2021-04-15 17:13:16 +09:00
Jae-Mo Lihm 34d6304be4 pw2wannier90: Use dot_product instead of zdotc in spin 2021-04-15 16:57:53 +09:00
Jae-Mo Lihm 63ae68d4d4 pw2wannier90: Use zgemm instead of zdotc in mmn 2021-04-15 16:53:58 +09:00
Jae-Mo Lihm 252368d502 pw2wannier90: Use zgemm instead of zdotc in compute_orb 2021-04-15 16:43:05 +09:00
Jae-Mo Lihm 2cc630e619 pw2wannier90: All u_kb are now only for included bands. 2021-04-15 15:43:11 +09:00
Jae-Mo Lihm 38f2d29654 pw2wannier90: Exclude bands from the beginning in orb and shc 2021-04-15 15:41:11 +09:00
Jae-Mo Lihm 739ddfcc87 pw2wannier90: Exclude bands from the beginning in mmn. 2021-04-15 15:31:01 +09:00
Jae-Mo Lihm 271bb4df1a pw2wannier90: Add and clean clocks 2021-04-15 15:10:14 +09:00
Jae-Mo Lihm da386475c4 pw2wannier90: Add errore for scdm .AND. pools, because it is not implemented. 2021-04-08 19:40:05 +09:00
Jae-Mo Lihm c31cafe99b pw2wannier90: Implement pool parallelization in compute_shc 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm fb5e9fe970 pw2wannier90: Modularize opening of output files 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm df5bc2d8b8 pw2wannier90: Implement pool parallelization in compute_orb 2021-04-08 19:31:10 +09:00
Jae-Mo Lihm ccfef17b28 pw2wannier90: Implement pool parallelization in compute_spin 2021-04-08 19:31:06 +09:00
Jae-Mo Lihm 65b2d27931 pw2wannier90: Use utility_write_array in compute_spin 2021-04-06 16:28:53 +09:00
Jae-Mo Lihm 3b58de9348 pw2wannier90: Cleanup compute_spin 2021-04-06 16:28:43 +09:00
Jae-Mo Lihm 62f9574884 pw2wannier90: Implement pool parallelization in compute_amn 2021-04-06 16:05:11 +09:00
Jae-Mo Lihm 0ae7440395 pw2wannier90: Reduce number of mp_sum calls in compute_amn. 2021-04-06 15:47:44 +09:00
Jae-Mo Lihm 7f1f9a7dba pw2wannier90: Add comment on n_proj and n_wannier 2021-04-06 14:07:46 +09:00
Jae-Mo Lihm b336c741db pw2wannier90: Cleanup compute_amn 2021-04-06 14:07:33 +09:00
Jae-Mo Lihm 345335c46b pw2wannier90: Deprecate old_spinor_proj 
Seems to be already broken: subroutine orient_gf_spinor accesses
gf_spinor(npol*npwx, npol*n_proj), but gf_spinor is allocated
as (2*npwx,n_proj).
 2021-04-06 13:52:56 +09:00
Jae-Mo Lihm 34cbe15acc pw2wannier90: subtract (ikstart-1) right after global_kpoint_index 
ikstart /= 1 only for lsda with spin down.
 2021-04-04 23:31:38 +09:00
Jae-Mo Lihm 1b8cce6518 pw2wannier90: Pool parallel in write_eig 2021-04-04 23:26:01 +09:00
Jae-Mo Lihm e045bebddc pw2wannier90: Pool parallelization in compute_mmn 2021-04-04 23:16:22 +09:00
Jae-Mo Lihm 3061bf4ebc pw2wannier90: Fix bug in mmn on becp2%k 2021-04-04 00:49:29 +09:00
Jae-Mo Lihm 925f4a8032 pw2wannier90: Use utility_compute_u_kb in compute_mmn 
gamma_only case implemented in utility_compute_u_kb.
 2021-04-03 15:04:17 +09:00
Jae-Mo Lihm 21b916c3a3 pw2wannier90: Move utility_compute_u_kb inside module, enable bec calculation. 
This is needed to have optional argument.
 2021-04-03 14:29:28 +09:00
Jae-Mo Lihm b2513cfbfc pw2wannier90: Cleanup loop of compute_mmn 2021-04-03 13:59:03 +09:00
Jae-Mo Lihm 199ece9196 pw2wannier90: Use bec_type in compute_mmn 2021-04-03 13:56:53 +09:00
Jae-Mo Lihm 7181d1887e pw2wannier90: Remove computing H|u_k+b> from utility_compute_u_kb 2021-04-03 12:16:13 +09:00
Jae-Mo Lihm 9636d7bbd9 pw2wannier90: Use new compute_u_kb routine in compute_shc 2021-04-02 21:39:50 +09:00
Jae-Mo Lihm 5c9040f8e8 pw2wannier90: Cleanup compute_orb 2021-04-02 21:34:45 +09:00
Jae-Mo Lihm a1d4a82dd0 pw2wannier90: Modularize u_k+b and H*u_k+b. Optimize compute_orb 
In compute_orb, u_k+b was being calculated nnb+nnb^2 times.
Now, we calculate them only nnb time and save them.
Inside the loop, the saved values are copied and used.
 2021-04-02 20:59:52 +09:00
Jae-Mo Lihm 22aa57892b pw2wannier90: Add clocks to compute_spin and compute_orb 2021-04-02 19:55:16 +09:00
Jae-Mo Lihm 4b7043be85 pw2wannier90: Modularize writing of uXu and sXu. 2021-04-02 19:32:54 +09:00
giannozz e1e7edea8b Merge branch 'new_pw_mbd_dev_with_stress' into 'develop' 
Adding forces and stress tensor to many-body dispersion (PW)

See merge request QEF/q-e!1367
 2021-04-01 07:27:58 +00:00
Szabolcs Goger 1065b372ac turned off an unnecessary log message from LibMBD 2021-03-31 20:12:25 +00:00
giannozz ba567c4154 Merge branch 'dependencies' into 'develop' 
Dependencies updated, obsolete reference removed (fixes compilation of ld1)

See merge request QEF/q-e!1366
 2021-03-31 17:55:37 +00:00
szabi 43368b463e blocking CP and adding warning about SCF 2021-03-31 16:28:16 +02:00