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20676 Commits

Author SHA1 Message Date
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
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
giannozz caef398e2a Merge branch 'no-clib' into 'develop' 
clib/ is no more

See merge request QEF/q-e!1537
 2021-08-29 18:08:28 +00:00
giannozz fdd2d391b8 clib/ is no more 2021-08-29 18:08:27 +00:00
giannozz e1cf0ca105 Merge branch 'zg_make' into 'develop' 
ZG makefile

See merge request QEF/q-e!1539
 2021-08-28 17:35:34 +00:00
Paolo Giannozzi 97b2812a56 Did not notice this one 2021-08-28 18:35:23 +02:00
Paolo Giannozzi 86e665d467 Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2021-08-28 18:29:24 +02:00
giannozz 719f6d019c Merge branch 'cpformat' into 'develop' 
CP format

See merge request QEF/q-e!1535
 2021-08-27 17:19:08 +00:00
Paolo Giannozzi 1b89db5f25 Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2021-08-27 19:18:14 +02:00
Ye Luo 6c2926bdc1 Merge branch 'fft_test' into 'develop' 
Update FFTXlib test driver

See merge request QEF/q-e!1536
 2021-08-27 16:53:24 +00:00
Victor Yu 187e59fc7f Update FFT test driver 
* Add pencil vs. slab
* Add missing timer
* Improve code readability by using enumerators
 2021-08-27 11:52:33 -04:00
Paolo Giannozzi ca4e918d22 Incorrect format 2021-08-27 15:40:18 +02:00
Paolo Giannozzi ecb65132bb Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2021-08-27 15:39:27 +02:00
giannozz 510035a708 Merge branch 'gwl_upf' into 'develop' 
Simplification and cleanup of Makefiles

See merge request QEF/q-e!1534
 2021-08-27 13:21:19 +00:00
Paolo Giannozzi 31a7d9a284 Some more Makefile simplification 2021-08-27 11:07:16 +02:00
Paolo Giannozzi d0c807c1b8 Small further simplification 2021-08-26 23:09:59 +02:00
Paolo Giannozzi cd71868a3a Simplification and cleanup of Makefiles 
The list of all general-purpose modules is defined once and for all in make.inc
and used everywhere. Can be further improved. IMPORTANT: re-run configure!
 2021-08-26 22:26:28 +02:00
giannozz 2fb83fcb45 Merge branch 'gwl_upf' into 'develop' 
Compilation of GWL failing on some compilers due to missing link with upflib

See merge request QEF/q-e!1533
 2021-08-26 13:49:13 +00:00
Paolo Giannozzi 2213dca832 [skip-CI] Updated 2021-08-26 12:00:23 +02:00
Paolo Giannozzi 55905c57a0 Compilation of GWL failing on some compilers due to missing link with upflib 2021-08-26 11:06:13 +02:00
Jae-Mo Lihm edc9218bdd Improve comments of DFPT solve routines 2021-08-26 12:50:19 +09:00
Jae-Mo Lihm 3f0c0ce985 Remove unused variables in solve_linter 2021-08-26 12:49:03 +09:00
Jae-Mo Lihm 2b624ae97f Comments and line break 2021-08-26 12:19:09 +09:00
Jae-Mo Lihm fe5c49cec3 Use nonint_rho_response for solve_linter (atomic displacements). 
nonint_rho_response is extended to deal with time reversed wavefunctions,
which is needed for noncollinear magnetization.
 2021-08-26 12:19:08 +09:00
Jae-Mo Lihm 6d034dd33f Misc. change in solve_linter 2021-08-26 12:18:40 +09:00
Jae-Mo Lihm 9e24c82e37 Reorganize isolv in solve_linter. Move isolv loop outside ik loop. 2021-08-26 12:18:40 +09:00
Jae-Mo Lihm b8e81f245f Compute dVbare * psi outside the dfpt loop for solve_linter 2021-08-26 12:18:40 +09:00
Jae-Mo Lihm 7ca961f9bc Modularize noninteracting density response calculation 
A new subroutine nonint_rho_response is added.
Currently, only used for solve_e.
 2021-08-26 12:18:34 +09:00
Jae-Mo Lihm 00e539d554 Compute x * psi outside the dfpt loop for solve_e 2021-08-26 12:17:39 +09:00
Paolo Giannozzi 5fef553b3d Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2021-08-24 10:08:11 +02:00
giannozz fd61b31d12 Merge branch 'smallfixes' into 'develop' 
Small fixes

See merge request QEF/q-e!1532
 2021-08-24 07:30:35 +00:00
Paolo Giannozzi e4dd0a7b0a Merge branch 'develop' of gitlab.com:giannozz/q-e into develop 2021-08-24 09:29:02 +02:00
Pietro Delugas 212fdb486f Merge branch 'fix_xml_clocks' into 'develop' 
Fix inconsistency of timing info between output XML and XML schema

See merge request QEF/q-e!1531
 2021-08-23 09:43:02 +00:00
Paolo Giannozzi 244581b37c Yet another tag closed twice in phonon files. 
Fixes issues #376, courtesy Youngwoo Choi
 2021-08-23 09:36:17 +02:00
Paolo Giannozzi 208ec7e849 Incorrect file name 2021-08-23 09:25:40 +02:00
Paolo Giannozzi 5985adcac7 Doc update 2021-08-23 09:24:02 +02:00
giannozz c41432f842 Merge branch 'develCG' into 'develop' 
Refactoring of common code in QEHeat and CP's conjugate gradient routine

See merge request QEF/q-e!1530
 2021-08-22 19:34:01 +00:00