| .. |
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CMakeLists.txt
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qe_erf to erf in PW 2 and erf.f90 removed
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2021-02-18 18:54:41 +01:00 |
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Makefile
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qe_erf to erf in PW 2 and erf.f90 removed
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2021-02-18 18:54:41 +01:00 |
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additional_kpoints.f90
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update dependency or buildbot fails
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2020-10-14 14:48:23 +02:00 |
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atom_weight.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
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2020-04-25 19:13:15 +00:00 |
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autopilot.f90
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fixed out of bounds with -fcheck=all in autopilot.f90
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2020-10-15 11:46:31 +02:00 |
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basic_algebra_routines.f90
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Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
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2016-10-05 17:48:02 +00:00 |
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becmod.f90
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beccopy is modified for nbgrp > 1 case
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2020-04-02 12:44:57 +02:00 |
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becmod_gpu.f90
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More missing # in #ifdef
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2021-01-05 08:30:30 +00:00 |
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becmod_subs_gpu.f90
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Always use devxlib now that we have it
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2020-10-22 16:51:13 +02:00 |
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bfgs_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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bspline.f90
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A variable declared as "intent(out)" is used before it is assigned a value
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2016-02-04 07:50:01 +00:00 |
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bz_form.f90
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Minor fixes for pedantic compilation (explicit declarations, character
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2018-03-26 18:40:16 +02:00 |
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capital.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
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2020-04-25 19:13:15 +00:00 |
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cell_base.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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check_stop.f90
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Final cleanup of check_stop machinery - only real change in the end:
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2017-08-25 09:51:34 +00:00 |
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command_line_options.f90
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Merge branch 'develop' into gpu-develop
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2020-09-16 09:51:07 +02:00 |
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compute_dipole.f90
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See comments in https://gitlab.com/QEF/q-e/merge_requests/721
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2019-12-29 20:39:59 +01:00 |
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constants.f90
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Revert "Merge branch 'revert-c25e9f31' into 'develop'"
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2020-02-01 09:14:20 +00:00 |
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constraints_module.f90
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More removal of unused variables, or of annoying compiler messages, by SP
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2016-04-14 13:04:19 +00:00 |
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control_flags.f90
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Merge branch 'develop' into syncqe6
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2020-12-05 19:25:50 +01:00 |
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coulomb_vcut.f90
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qe_erf to erf in Modules
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2021-02-18 17:09:27 +01:00 |
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cryst_to_car.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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cuda_subroutines.f90
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Moved becp to standard duplicated modules. Initial porting of becmod subroutines, but still a WIP! Other minor changes.
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2018-05-24 09:30:17 +02:00 |
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date_and_tim.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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deviatoric.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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dist.f90
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Some time ago I modified routine at2celldm so that it computed the value of
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2018-12-03 21:39:32 +01:00 |
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dylmr2.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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dylmr2_gpu.f90
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stres US - gen_us_dy
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2020-05-02 17:18:39 +02:00 |
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electrons_base.f90
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- more data to the GPU, more optimizations
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2020-03-16 08:43:05 +01:00 |
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environment.f90
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There is no point in executing mix_rho on all pools (of k-points): it's a waste
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2021-02-05 16:29:31 +00:00 |
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expint.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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fd_gradient.f90
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See comments in https://gitlab.com/QEF/q-e/merge_requests/721
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2019-12-29 20:39:59 +01:00 |
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fft_base.f90
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Merged 1D+2D FFT implementation
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2019-02-04 18:50:30 +01:00 |
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fft_rho.f90
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Cleanup of core charge calculation
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2018-08-23 14:22:04 +02:00 |
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fox_init_module.f90
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Fox init
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2018-02-26 14:11:13 +00:00 |
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fsockets.f90
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Added interface with PALENQUE. Following the traditional logic (or lack of it)
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2016-08-24 19:54:34 +00:00 |
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funct.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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generate_function.f90
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qe_erf to erf in Modules
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2021-02-18 17:09:27 +01:00 |
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generate_k_along_lines.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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gradutils.f90
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fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well
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2018-05-29 14:27:16 +02:00 |
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gvecw.f90
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qe_erf to erf in Modules
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2021-02-18 17:09:27 +01:00 |
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has_xml.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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hdf5_qe.f90
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Hdf5 config
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2018-12-11 09:11:52 +00:00 |
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inpfile.f90
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Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
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2020-08-09 20:30:49 +00:00 |
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input_parameters.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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int_to_char.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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invmat.f90
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Added workaround for a bug in MKL causing the code to crash in BFGS. Fixes #15
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2019-02-14 15:32:08 +01:00 |
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io_base.f90
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Fix syntax error.
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2020-07-05 16:23:38 -04:00 |
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io_files.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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io_global.f90
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Cleanup of input redirection:
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2020-08-09 14:57:32 +02:00 |
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ions_base.f90
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Variables na, nat, nax, ityp brought back from upf_ions into ions_base
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2021-02-26 08:40:40 +00:00 |
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kind.f90
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Support for integer kind 8 byte
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2020-01-12 17:02:01 +01:00 |
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latgen.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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linpack.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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lmdif.f90
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Powell minimization replace with lmdif from minpack which is explicitly redistributable (also in binary form). scan_ibrav.f90 and ev.f90 have been updated accordingly
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2020-09-23 13:00:39 +00:00 |
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make.depend
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qe_erf to erf in PW 2 and erf.f90 removed
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2021-02-18 18:54:41 +01:00 |
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matches.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
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2020-04-25 19:13:15 +00:00 |
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mbdlib.f90
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fixing typos
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2020-11-20 17:57:14 +01:00 |
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mdiis.f90
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Fixes and extensions to ESM, by Minoru. To be completed: compiles and works
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2017-08-19 12:59:26 +00:00 |
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mm_dispersion.f90
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Minor changes
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2019-09-05 21:56:22 +02:00 |
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more_functionals.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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mp_bands.f90
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removal of unused subroutines in Modules/mp_bands.f90
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2017-12-24 00:47:54 +01:00 |
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mp_exx.f90
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Preprocessor directives replaced with runtime check. Restored (slower) band parallelism in GPU version of EXX for testing and debugging.
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2019-07-09 18:10:55 +02:00 |
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mp_global.f90
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Preprocessor directives replaced with runtime check. Restored (slower) band parallelism in GPU version of EXX for testing and debugging.
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2019-07-09 18:10:55 +02:00 |
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mp_images.f90
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More removal of unused variables, or of annoying compiler messages, by SP
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2016-04-14 13:04:19 +00:00 |
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mp_pools.f90
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Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized.
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2017-08-24 14:55:40 +00:00 |
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mp_wave.f90
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reverts changes in splitwf of Modules/mp_wave.f90
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2018-08-06 13:04:42 +02:00 |
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mp_world.f90
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Fixed race condition in error check for GPU assignment
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2020-06-30 21:35:06 +02:00 |
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noncol.f90
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Some cleanup of the "atomic" charges and moments
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2020-02-24 16:19:55 +00:00 |
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open_close_input_file.f90
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Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
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2020-08-09 20:30:49 +00:00 |
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parameters.f90
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1) DFT+U+V: moved sc_size to Modules/parameters.f90.
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2020-07-08 19:05:00 +00:00 |
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parser.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
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2020-04-25 19:13:15 +00:00 |
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plot_io.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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plugin_arguments.f90
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Standard F2003 calls to: get_environment_variable, get_command_argument,
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2015-09-24 10:24:03 +00:00 |
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plugin_flags.f90
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added use_environ to plugin flags and arguments
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2014-02-24 16:40:55 +00:00 |
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plugin_variables.f90
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missing PUBLIC statement for variable plugin_etot
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2014-02-27 11:34:09 +00:00 |
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pw_dot.f90
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Cleanup of parallel modules:
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2019-01-31 15:51:00 +01:00 |
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qeh5_module.f90
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fix strange bug of qeh5 with pgi+Mlarge_arrays
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2018-08-08 14:55:43 +02:00 |
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qes_bcast_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qes_init_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qes_libs_module.f90
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modified xml printout for vdw element
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2019-02-12 18:07:17 +00:00 |
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qes_read_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qes_reset_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qes_types_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qes_write_module.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qexsd.f90
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[skip CI] updating schema location
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2020-09-03 16:25:03 +02:00 |
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qexsd_copy.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qexsd_init.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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qexsd_input.f90
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The two variables containing starting list of k-points and weights are not
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2021-02-21 16:17:21 +00:00 |
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qmmm.f90
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See comments in https://gitlab.com/QEF/q-e/merge_requests/721
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2019-12-29 20:39:59 +01:00 |
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radial_gradients.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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random_numbers.f90
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This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW.
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2019-09-10 13:42:53 +02:00 |
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random_numbers_gpu.f90
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Cleanup
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2018-11-27 11:12:45 +01:00 |
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read_cards.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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read_input.f90
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Cleanup of input redirection:
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2020-08-09 14:57:32 +02:00 |
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read_namelists.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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read_pseudo.f90
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Removal of unused variables
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2021-02-26 13:09:35 +00:00 |
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recips.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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recvec.f90
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init_us_2*f90 moved to upflib and called via a wrapper in PW/src.
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2021-02-17 19:56:30 +01:00 |
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recvec_gpu.f90
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init_us_2*f90 moved to upflib and called via a wrapper in PW/src.
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2021-02-17 19:56:30 +01:00 |
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recvec_subs.f90
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Protect access to gl and igtongl
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2019-02-22 11:53:54 +00:00 |
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remove_tot_torque.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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rgen.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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run_info.f90
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Ooops...new file was missing
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2011-08-05 12:49:34 +00:00 |
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set_hubbard_l.f90
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1. Debugging of the DFT+U implementation with "background"
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2020-04-24 17:45:01 +02:00 |
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set_hubbard_n.f90
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1. Debugging of the DFT+U implementation with "background"
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2020-04-24 17:45:01 +02:00 |
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set_para_diag.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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set_signal.f90
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ifdef preprocessor macro refactoring (Modules)
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2016-09-18 19:42:05 +00:00 |
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set_vdw_corr.f90
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fixed the input bugs
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2020-11-19 23:18:42 +01:00 |
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setqf.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
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2020-04-25 19:13:15 +00:00 |
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sort.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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space_group.f90
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More compilation speedup
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2017-03-03 22:06:16 +00:00 |
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sph_bes.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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sph_bes_gpu.f90
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Added device function for simpson and sph_bes and cuf kernel version of drhoc_gpu (to be replaced shortly with cuda kernel again)
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2019-10-11 17:30:13 +02:00 |
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sph_dbes.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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test_input_file.f90
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Since we are in the process of moving stuff around, I think it is a good
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2016-01-26 12:51:02 +00:00 |
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timestep.f90
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All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP.
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2007-06-11 17:13:15 +00:00 |
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trimcheck.f90
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In the HP postprocessing routine added some explanations
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2020-11-18 16:29:39 +00:00 |
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tsvdw.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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version.f90
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version.h renamed qe_version.h to prevent conflicts with other software
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2020-08-12 09:19:29 +02:00 |
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volume.f90
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The calculation of unit cell volume was still done using an algorithm
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2017-06-07 12:06:04 +00:00 |
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w0gauss.f90
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Implement a new protocol for Fermi energy determination based on Newtons minimization method
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2021-01-26 11:38:06 +01:00 |
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w1gauss.f90
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Upon suggestion by Nicola: more appropriate credits for cold smearing
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2019-10-23 20:49:34 +02:00 |
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wannier_gw.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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wannier_new.f90
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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
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2009-08-01 14:26:46 +00:00 |
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wavefunctions.f90
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- fix for CPU compilation
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2020-03-16 08:53:41 +01:00 |
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wavefunctions_gpu.f90
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More missing # in #ifdef
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2021-01-05 08:30:30 +00:00 |
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wgauss.f90
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qe_erf to erf in CPV
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2021-02-18 18:03:40 +01:00 |
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wrappers.f90
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Some more minor C-fortran cleanup
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2017-07-18 17:35:40 +00:00 |
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ws_base.f90
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Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
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2016-01-20 10:34:27 +00:00 |
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wyckoff.f90
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Axis for case ibrav=-13 aligned to what is typically found in the literature
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2019-08-26 12:34:26 +02:00 |
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wypos.f90
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Ooops, group 33 forgotten ...
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2018-11-08 12:15:57 +01:00 |
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xc_rVV10.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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xc_vdW_DF.f90
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Aligned gpu-develop branch with develop from QEF/q-e.
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2021-01-19 22:16:25 +00:00 |
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xsf.f90
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Harmless bug in xsf files
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2019-08-28 15:18:04 +02:00 |
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zvscal.f90
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Moved here.
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2016-03-25 14:43:57 +00:00 |
8cec26b2d9