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20711 Commits

Author SHA1 Message Date
fabrizio22 1ca8f30c9a workaround for beef gga - libxc part (secondary) 2021-09-09 15:12:58 +02:00
fabrizio22 d4d96408bd workaround for beef gga - deriv xc 2021-09-09 10:51:57 +02:00
fabrizio22 7a0a57e1dc workaround for beef gga when acc active 2021-09-09 10:51:57 +02:00
giannozz 138e4cb50e Merge branch 'doc' into 'develop' 
Small updates to doc, cleanup of vloc_pf_g

See merge request QEF/q-e!1548
 2021-09-08 19:47:32 +00:00
Paolo Giannozzi 9c894a5f4b Oops ... 2021-09-08 20:48:25 +02:00
Paolo Giannozzi 6b6ff18244 Small updates to doc, cleanup of vloc_pf_g 2021-09-08 19:52:11 +02:00
giannozz fde8231daa Merge branch 'ef_shift_merge' into 'develop' 
Merge ef_shift and hp_ef_shift

See merge request QEF/q-e!1546
 2021-09-08 16:47:09 +00:00
giannozz 7ed3f5d992 Merge branch 'stern' into 'develop' 
fix magnons test-suite

See merge request QEF/q-e!1547
 2021-09-08 16:43:23 +00:00
Jae-Mo Lihm 82617e9a9c typo 2021-09-08 14:30:51 +09:00
Jae-Mo Lihm a3246a258f Split ef_shift and ef_shift_wfc 2021-09-08 13:41:52 +09:00
Baseggio 3cabfbda46 fix magnons test-suite 2021-09-07 13:23:40 +02:00
Jae-Mo Lihm eed27240e3 Rename ef_shift.f90 to efermi_shift.f90 2021-09-06 23:39:13 +09:00
Ye Luo 472e3ed31f Merge branch 'develop' into 'develop' 
Introduce CMake options to configure nvfortran.

See merge request QEF/q-e!1544
 2021-09-06 14:00:12 +00:00
Jae-Mo Lihm aaf5b0a86b Fix bug on use of ef_shift in ph.x 2021-09-05 23:15:09 +09:00
Jae-Mo Lihm 54529db8b9 Fix bug in hp: ef_shift adds 0.5*becsum1 but hp_ef_shift adds becsum1 2021-09-05 23:01:09 +09:00
Jae-Mo Lihm 2630dc1b65 Update CMakeLists and make.depend 2021-09-05 22:34:54 +09:00
Jae-Mo Lihm c2dcb60802 Remove hp_efermi_shift, use efermi_shift in LR_Modules 2021-09-05 22:32:00 +09:00
Jae-Mo Lihm a776130299 Move ef_shift from PH to LR_Modules 2021-09-05 22:15:57 +09:00
Jae-Mo Lihm dd4eaa791f Cleanup ef_shift, changed argument order 2021-09-05 22:13:55 +09:00
Jae-Mo Lihm 1897421491 Merge ef_shift and ef_shift_paw 2021-09-05 22:03:58 +09:00
Jae-Mo Lihm 5e976c67eb Make sym_def an optional callback in ef_shift 
This change allows to merge ef_shift in PH and HP.
sym_def is defined only in PH, so ef_shift cannot use it directly.
So, sym_def must be a callback.
 2021-09-05 21:44:30 +09:00
Jae-Mo Lihm 61efc47ff4 Remove trailing whitespaces 2021-09-05 20:29:04 +09:00
Jae-Mo Lihm 9d1847bff5 Cleanup mix_pot 2021-09-05 20:29:01 +09:00
Ye Luo af33709a3d Merge branch 'fftxlib_tests' into 'develop' 
Update FFTXlib/tests

See merge request QEF/q-e!1538
 2021-09-04 04:32:17 +00:00
Victor Yu 5c9c38fbd5 Add include 'mpif.h' to FFTXlib/tests 
It's used when not using the MPI module.
 2021-09-03 10:41:58 -04:00
Ye Luo ade26bea7f Connect FFTXlib/tests to CMake/CTest 2021-09-03 09:26:54 -04:00
Victor Yu b435659c58 Make output more consistent in fft_test.f90 2021-09-03 09:26:54 -04:00
Victor Yu c3e3bbad5b Update FFTXlib/tests 
Should compile and run again.
 2021-09-03 09:26:54 -04:00
Ye Luo ec69857974 Introduce CMake options to configure nvfortran. 2021-09-02 22:48:49 -05:00
giannozz d9b91704fa Merge branch 'doc' into 'develop' 
[skip-CI] CP user guide updated

See merge request QEF/q-e!1540
 2021-09-02 18:44:12 +00:00
giannozz 6b9d6677b5 [skip-CI] CP user guide updated 2021-09-02 18:44:12 +00:00
giannozz 6af527d1c3 Merge branch 'projwfc-dump-lowdin-up' into 'develop' 
Expose filowdin in projwfc to request to dump Lowdin charges to a file

See merge request QEF/q-e!1541
 2021-09-02 18:43:08 +00:00
giannozz 05a6150ff8 Merge branch 'let-fftw3-fly' into 'develop' 
Using FFTW_MEASURE instead of FFTW_ESTIMATE makes the FFTW3 driver much faster!

See merge request QEF/q-e!1542
 2021-09-02 18:42:14 +00:00
Sasha Fonari cfe899f0d7 Close lowdin file if wrote to it 2021-09-01 14:19:56 -04:00
Sasha Fonari db8b54e746 Fix spaces 2021-09-01 11:27:01 -04:00
Sasha Fonari 702cea910e Expose filowdin in projwfc to request to dump Lowdin charges to a file 2021-09-01 11:19:46 -04:00
giannozz c8919b9124 Merge branch 'chi0' into 'develop' 
Modularize noninteracting density response calculation

See merge request QEF/q-e!1493
 2021-09-01 10:02:34 +00:00
Jae-Mo Lihm 1ba2dc7041 Fix EPW and GWW for moving iudwf from PH to LR_Modules 2021-08-31 10:23:22 +09:00
Jae-Mo Lihm c37d1666aa Fix cmake 2021-08-30 19:12:18 +09:00
Jae-Mo Lihm ae379612cf Update cmake 2021-08-30 18:55:30 +09:00
Jae-Mo Lihm 107e7f5406 Update make.depend 2021-08-30 18:53:38 +09:00
Jae-Mo Lihm 70685a0078 Add all_conv output to sternheimer_kernel to check convergence 2021-08-30 18:52:26 +09:00
Jae-Mo Lihm 99f7324917 Remove unused variables in hp_solve_linear_system 2021-08-30 18:40:53 +09:00
Jae-Mo Lihm 2d1bb55362 Remove this_pert_is_on_file. hp_dvpsi_pert is called once for each ik. 2021-08-30 18:31:18 +09:00
Jae-Mo Lihm 6316753cf3 Use sternheimer_kernel in HP 2021-08-30 18:27:49 +09:00
Jae-Mo Lihm b852b784fb Move adddvhubscf and adddvscf_ph_mag from PH to LR_Modules. Create ldaU_lr 2021-08-30 15:38:06 +09:00
Jae-Mo Lihm d97f2ef34d Remove unused variables in hp_solve_linear_system 2021-08-30 14:23:13 +09:00
Jae-Mo Lihm 4cd696242e Move response_kernels from PH to LR_Modules 2021-08-30 14:10:16 +09:00
Jae-Mo Lihm 9ef63db994 ename rho_response to response_kernels and sternheimer_kernel 2021-08-30 14:08:59 +09:00
Jae-Mo Lihm fab0c1598e Move iudwf and lrdwf from phcom to lrcom 2021-08-30 14:04:24 +09:00