Fix OEP full - spin polarized case

changed milestone to %12.2

added Bugfix label

added 558 commits

9b1becfd - Making grid a child class of mesh.
60eb053f - Changing the intent to intent in.
8e308629 - Merge branch 'grid_as_child_class_of_mesh' of gitlab.com:octopus-code/octopus...
683a79bc - Changing the code to avoid problems with the PowerPC.
d4ca34b7 - Merge remote-tracking branch 'origin/develop' into grid_as_child_class_of_mesh
71f1f387 - Fix indentation.
ae85e901 - Reducing the number of arguments when possible.
36f0eb30 - Merge branch 'develop' into grid_as_child_class_of_mesh
6e2cb45d - Fix some double grid/mesh arguments.
4b3bead3 - Add a new box type based on files interpreted with cgal
1cf67e11 - Add a test for cgal boxes
01f0e607 - Changing the static propagator such that a multisystem container does one time...
4f7a58ce - Address MR comments
2decdfd7 - Use the real grid for the dispersive medium
4671b518 - Adapt drude medium test
cc7329c7 - Merge branch 'box_cgal' into 'develop'
427c53a0 - Merge branch 'dispersive_medium_cgal_box' into 'develop'
f34ad40b - tmp bypass SOC funcs on GPU
97ff39be - use batch_set/get_state
6d054121 - use aux array with mesh_np size
2dcde401 - fix batch_get_state
d9898d4e - force AllowCPUonly for Relativistic pseudopot calc
0fcf139e - split long line
46b9467f - add soc gpu test
5cf33973 - update the test
35ff2948 - add new test to makefile.am
bc3f9383 - fix mispell
7f13caec - update test
3eb86a79 - change tolerances
311a4f5c - cleanup makefile
fd46d943 - update soc test
5e25ee8b - tighten the test tolerance
791be435 - Update 07-spin_orbit_coupling.test
031d600c - grab just main part of error
b4258baa - document the soc test
5550ad69 - rename "build time" to "configuration time"
adf85025 - do allocations only for BATCH_DEVICE_PACKED
3ebf66c6 - Merge branch 'mft_soc' into 'develop'
4a2fb0e7 - Refactor regridding
24fe1bea - Fix bug in the mapping routine
e384dc8f - Switch order of mapping in regridding
65ed9e48 - Adapt tolerance of test slightly
d59707ba - Remove openmp statement
d042001b - Remove unnecessary pointers and only pass mesh_t instead of grid_t
6b389ac2 - Rename grid_transfer_t to regridding_t
196ff83e - Move regridding module to grid folder
dab2a208 - Improve names and documentation.
cf9f9a07 - rev change of macro names
99e5d466 - Merge branch 'grid_transfer_refactoring' into 'develop'
730827cc - Merge branch 'config_time' into 'develop'
a228e01f - Merge branch 'release-12.0' into develop
546901fc - Make sure cubic indices are inside the bounding box of the mesh
d29e8e85 - Correct computation of strides for multigrid
59cb0542 - Adapt tolerance of one test slightly to allow last digit to change
24b0ef5a - Make grid transfer work in parallel
e9e318e9 - Use parallel grid transfer for linear medium boxes
41248813 - Fix bug: mesh_out needs to be used instead of mesh_in in one place
e1b4e50e - Add a test for the regridding
a49cf504 - Deallocate some more arrays and pointers to fix memory leak
725b0735 - Improve check for conditions under which regridding is not implemented
35f1b544 - Adding the support of current_to_maxwell interaction for charged particles.
fdf80100 - Fix an initialized variable.
4ff8c919 - Implemented mapping of charged particles to maxwell mesh grid based off regularization functions
f9de453a - Removed unused variables
b9387371 - Changed variable names @sohlmann
f2b956d3 - Made changes requested by @nicolastd and added testfiles
369d68b3 - Changed test files
0f9c5ec9 - Fixed trivial error in testsuite Makefile
99fcd7c1 - Fixed the next trivial error
6e4242bc - Rebased on develop.
901899ad - Pass space of incoming mesh instead of boundary objects
8c8a5b53 - Removed Unused variables
a0db6daf - Remove now unneeded function
13e206b6 - Implement restriction for regridding
3c8ae74d - Make qtot optional for poisson solver
4a387735 - Remove an unused variable.
74b4a68a - Add inverse partition transfer
9fac83f4 - Implement prolongation for regridding
37a4f88c - Add some implementation details
e0009e15 - Remove unnecessary variables
55965a43 - Changed Comments and removed unused variables
e06d78da - Merge branch 'improved_static_propagator' into 'develop'
ee1646ae - Merge branch 'charged_particle_maxwell_interactions' into 'develop'
33715fd2 - Merge branch 'grid_transfer_parallel' into 'develop'
6c4c3c1e - Merge branch 'make_qtot_optional' into 'develop'
917cc5ce - Add space-dependent components for non-uniform B-field
7bd2ba22 - Moved Zeeman term to hamiltonian_elec_update
6d55b9a2 - Add Non-uniformed magneticfield to Zeeman potential in Hamiltonian_ele
0db530db - Remove write and variable, Add deallocated.
5f525821 - Fix indentation and formatting issues
747fa1ba - To rebase develop branch
51e52e8f - Update tolerances for testsuite/lda_u/02-ACBN0.test and testsuite/lda_u/10-intersite.test.
dde0a51b - Use space_in%dim instead of mesh_in%coord_system%dim
893581d1 - Merge branch 'regridding_commensurate_grids' into 'develop'
40f3339f - Merge branch '572-space-dependent-zeeman-term' into 'develop'
0db55620 - Fix subspace diagonalization for spinors on GPUs
1a78ba37 - Enable spinor tests on GPUs
fe72c698 - Added new file for helmholtz decomposition
fb4609c9 - Type independent subroutine for transverse field
4acd99a5 - Moved surface correction before the second curl
70c8982d - Removed dependencies on the hamiltonians. Refactoring
04961705 - Optimized long_field
99259fb1 - Fixed build errors
2c00d5b3 - Fixed subroutines calling. Optimization
7677826e - Added unit test
b88c0ad7 - Unit test. Documentation
cffd3379 - Removed old subroutines
ec8fade7 - Transverse and Longitudinal fields in initial conditions
3f9557a9 - Added test with gaussians
272025fb - Fixed some tests
53bdb148 - Merge Request fixes
47f478c2 - MR fixes
b949e985 - Added helmholtz_decomposition_inc to makefile
c291616d - Fixed tests
a846e9f5 - added automated tests
71ef0b5f - start builbot
3eed9646 - Updated tests
a066e985 - Fixed tests. Removed unused variables
92aa1275 - updated test value
9f0d34e6 - Fixed other tests
4d4e1fe5 - Renamed automated tests after rebase
838cec2e - clarify required parallelism
9a5914fa - Merge branch 'mpi_para' into 'develop'
fd597b2b - Fix scalapack subspace diagonalization for one complex state
0333209e - Forbid to call batch operations within OpenMP regions, at least the ones using explicitly OpenMP.
1e296e33 - Fix subspace diagonalization and orthogonalization on GPUs
24b5fff6 - Enable magnetic spinor test on GPUs
abdd0af0 - Enable magnon test on GPUs
f569a503 - Reduce the convergence criteria for the test lda/02-ACBN0.01-nio.inp
90f9a15d - Add a finalize routine for regridding to avoid memory leaks
fd84598c - Remove the match for the last eigenvalue, as this is unreliable.
6923c942 - The convert utility does not need to initiliaze epot to run.
24ed4b9b - Rename the variable submesh to use_submesh to be more explicit.
9f6959d4 - Fix the format of the output, as it can produce stars if there are too many points in the submesh.
e6be1261 - Merge branch 'add_regridding_finalize' into 'develop'
77582141 - Correct typedef for pointer-like types
813e4eec - Disable magnon test on GPUs again
b9280471 - Merge branch 'batch_ops_openmp' into 'develop'
481047a2 - Make silicon shifts test more stable
03c4b573 - Fix warning
8de990d7 - Fix tolerances for one lda_u test
90e6d273 - Cleaning of the 18-Ti02 test file.
d3855e2c - Tighten the convergence criteria for the test lda_u/07-noncollinear.02-acbn0.inp.
53942c87 - Merge branch 'fix_output' into 'develop'
61dfd0de - Fix tolerance
720748fa - Cleaning of the finite_systems_1d tests.
d035f916 - Merge branch 'improve_test_stability' of gitlab.com:octopus-code/octopus into...
589b3a60 - Improved test files and tolerances for the folder pseudopotentials.
b50520e2 - Update the test finite_systems_2d/01-quadratic_box
7e442619 - Further cleaning in the finite_2d folder.
74aa0738 - Merge branch 'convert_epot' into 'develop'
82e4ebde - Merge branch 'dft_u_better_name' into 'develop'
961bf4d9 - allocate ppsi_mesh in parallel region
0f95a84e - mark gpu ops in omp region as critical
57ddfe12 - Some more cleaning.
1876439a - Address comments on MR
23646564 - Merge branch 'fix_subspace_diagonalization_gpu' into 'develop'
4328b227 - use omp if-clause to deactivate omp for gpu
ca603488 - Merge branch 'soc_fix' into 'develop'
d0be6c22 - Move poisson_t to system_mxll_t and move calls to helmholtz to output routines
f24f00b7 - Fix some tests again
95c7b60b - Move poisson_init call
45493082 - Adapt helmholtz decomposition test
83cc3368 - Rename the file with the current output for dispersive media
1e0a6755 - Add an initialization for the e field variables
8a31e3d4 - Fix a test depending on the renamed file current_at_points
3d07554b - Merge branch 'improve_test_stability' into 'develop'
e5c417cb - Use the same Poisson solver on CPUs and GPUs
7ad2a100 - Merge branch 'fix_dispersive_medium' into 'develop'
70c58cc9 - Update Helmholtz decomposition test
5a89d37a - Merge branch 'helmholtz_decomposition' into 'develop'
4c464ca6 - Fix uninitialized value
d083c482 - Merge branch 'fix_uninitialized_value' into 'develop'
1f263dd8 - Merge branch 'release-12.0' into develop
d567352a - updated tolerances for new bb setup
033c72e1 - updated more tolerances for bb update
b711f256 - disable GPU for 11-silicon_force.03-nosym
053dc186 - add routine to compute the vector potential from B field and add corresponding unit tests
8298e6dd - add todo
5465c515 - qtot is now optional
e1f3dbc6 - add poisson_end
041e27ec - update tolerance
cb2d6ecb - Remove duplicated poisson init and end, and rename test
41090ad5 - Fix test file name
56dd8dd2 - Move poisson_init, fix test Makefile
82bf6d3d - Adjust test tolerance
924081bf - Fix long lines
8322a11f - updated more tolerances for bb update
cc10fc9d - updated more tolerances for bb update
6755a2f5 - Update tolerances for finite_systems_3d/12-forces.test, lda_u/01-nio.test, and lda_u/02-ACBN0.test.
12ea3b9f - Merge remote-tracking branch 'origin/main' into vector_potential_from_fields
54d5326e - Implement PML on GPUs
fa56307e - Enable PML test on GPUs
12a82b63 - Fix restarting for PML runs on GPU
2f34d7cb - Make PML work with plane wave or constant boundaries on GPU
b0cf6a65 - Make PML on GPUs faster
531a4ffc - Fix an integer overflow in the set_zero GPU code
779a656f - Fix the stencil operation kernel
ed5cf1e8 - Convert pack_size to i8 type
4056500b - Removing an unnecessary synchronization and adding some ASSERTs for some GPU calls.
eec44207 - Fix conversion warnings
d2535376 - Fix warning and correct type
e5c5d484 - Remove unnecessary lines
efb7d835 - Adding some checks for the other routines
b1f39ecb - Fix omp regions and disable some test on GPUs
b0b57311 - Adding a reference for the Lanczos exponential method used in the code.
18482128 - Merge branch 'pml_gpu' into 'main'
89c00838 - Merge branch 'add_documentation' into 'main'
0f60f2cc - Merge branch 'vector_potential_from_fields' into 'main'
8238d5a5 - Merge branch 'cuda_synchronization' into 'main'
624cc6d0 - Some cleaning for the propagators.
56ad6035 - Fix the behavior of the test after the changes introduced.
a001d3d7 - updated documentation file
eb3d8494 - Documenting the change in the variables.
626a8815 - Fix a problem of nested calls to the same profiler in the case of multigrid on GPU.
af62d1f0 - Merge branch 'clean_propagators' into 'main'
0ae4682b - Merge remote-tracking branch 'origin/main' into grid_as_child_class_of_mesh
39809976 - Rename the variable x in submess to be rel_x, to make clear that this is the...
2c61d964 - Update a test after the changes.
af4aa0c0 - Updating some more tests.
0b6744b5 - Merge branch 'fix_overflow_gpu' into 'main'
b2dd83ad - fix missing i8
16616372 - This call was not necessary, as we already update epot before computing the Kohn-Sham potential
25c516af - fix missing i8
6d672ecd - Refactoring of the SIC code:
65ca6250 - Merge branch 'remove_useless_call' into 'main'
65ca07bf - manually added change from MR !1775 (closed) (from different repository)
14931cee - Further update of the references.
16d34d0c - Merge branch 'fix_profiler' into 'main'
db6507d0 - Merge branch 'submesh_rel_x' into 'main'
d36d3737 - Adding some bound-type procedures to make the code easier to read.
dd96ea81 - Reorganize output routines
29b7c5b9 - Remove unused variables
42453ae4 - Simplify two code lines
98899538 - Fix some issues after rebasing
6f8d1ca6 - Merge branch 'more_bound_type_procedures' into 'main'
4e94d9bf - restricted submesh to np, added regions
326701ad - some debug output
aade45b8 - temporarily disabled regions
17cbf04a - removed explicit range in sort
fe6cd6c3 - minor changes
85875f6e - removed further occurances of submesh_t%np_part
d2c48539 - updated kernels
b57755b1 - updated kernel and TiO test
915dd0c7 - temporary debug output
b7b4b38b - fixed missing broadcast
87007c68 - fixed wrong loops
9ea61029 - minor fixes
10d45675 - fixed wrong kernel call and adjusted NiO test
be6166d4 - fixed wrong broadcast
ad3454eb - updated some tolerances
e98a3211 - enabled overlapping spheres on GPU
60c0b2c7 - enabled some LDA+U tests on GPU
9c720f3b - enabled more GPU tests
bf888260 - added test for overlapping spheres (GPU still disabled)
14ba0a1e - enabled test 26-Fe on GPU and updated tolerances
97ff0e75 - some cleanup
59e39054 - removed Fe-primitive test
04c49212 - updated tolerance
277ef4bb - restricted submesh to np, added regions
e482ac56 - some debug output
db81c117 - temporarily disabled regions
b78d94bf - removed explicit range in sort
4e0bcf2f - minor changes
923ed883 - removed further occurances of submesh_t%np_part
2e7880fe - updated kernels
7c58a9f0 - temporary debug output
0d3ef403 - fixed missing broadcast
14dc79b1 - fixed wrong loops
04d11f3f - minor fixes
5a6a4bd3 - fixed wrong broadcast
211b0d9b - added test for overlapping spheres (GPU still disabled)
96251d3d - enabled test 26-Fe on GPU and updated tolerances
a90c5a4f - some cleanup
deb6e354 - removed Fe-primitive test
ce8050bb - fix typo
e358eba8 - implement suggested changes
7d212b19 - more changes suggested by code review
0d4046ef - updated tolerances
f42734c8 - updated tolerances
37a25118 - reverted to max_npoints
b37b8eb8 - updating tolerance
2535a3cd - Update reference values.
3ffa4996 - Merge branch 'reorganize_sic' into 'main'
b17f5788 - First attempt at migrating the projection of the non local part of the forces to gpu
5f5043b9 - Got things running
3a9289c6 - Fixed indexing problems for the gpu buffer
f49dc414 - Merge branch '564-fix-overlapping-spheres-issue-on-gpu' into 'main'
ee32b00f - Made sure that force_inc converts force_nl to cartesian when accel is enabled....
3d9a58ef - Fixed silent memory overflow corruption by allocating cpu buffer in...
822cfe01 - Changed size of buffer alloc
71254d75 - Adding the GPU support of a part of the DFT+U code.
8a504816 - Fix some warnings.
1e59a6c4 - Adding the support for some missing cases.
a232b242 - Adding the support for the second part of DFT+U.
ad813a6c - Fix the unit tests following the change in format in the previous commit.
9dd733da - Do not copy data to the GPU in some specific case where the arrays are not...
d7c05a85 - Fixing the problem of overlapping spheres for DFT+U on GPUs.
1c5fd312 - Add a missing creating of the phase buffer for the PDOS and fix a conversio warning.
f2454005 - Apparently fixed the time dependent nl forces by including complex kernel
70555379 - Fixed issue if n_points == 0
b7aab6ea - Merge branch 'release-12.0'
e1d8a811 - updated name of main branch
ebca9e6b - updated tolerances
070e3acd - updated tolerances
13dd1d40 - Instead of calling submesh_init from epot_generate and then again later from...
712289a5 - updated references for etsf_io test
f9313edd - Adding support for OpenMP in xc-related routines.
2b3f3175 - Due to the recent improvement in the eigensolvers, this test does not need...
37698765 - Recycled submesh_init in epot_local_potential
71cfcbb7 - Added tests for case where ions are moving in periodic system
226c5f19 - fixed trivial bug
c2501fc9 - Merge branch 'faster_test' into 'main'
521e33e8 - Merge branch 'periodic_moving_ion_test' into 'main'
11820e13 - Fix some typos.
c7031675 - Fix an indentation.
d611b450 - Merge branch 'openmp_vxc' into 'main'
29f57447 - Merge branch 'dft_u_gpu' into 'main'
c88eaa0c - Fixed an issue with the splines when recycling the submesh
4a2e7edb - Changed logic of recycled spheres and moved splined vector sets to 0 within sphere%np loop
3163bf6f - Changed the name of the kernels
a3d0a0fb - Transpose the array rel_x of the submeshes.
50eabbf0 - Fix a name and change the format of the LCAO debug output.
6efc2b21 - Changing the test 07-sic.01-gs as it was unstable, leading to apparent...
5b7550a7 - Fixed trivial error in renaming the kernel
4a957284 - Reverted sphere pointer logic to previous commit, causes segfault otherwise.
e82bacde - Delete Input-params.txt
c38a2852 - Changed names of projector force kernels back, and changed names of fortran variables
3c6b4997 - Fixed the next trivial error
d70400e4 - Changed tolerance of one testcase of lda_u/07-noncollinear.test by 4e-8, and...
5a842155 - Merge branch 'move_nonlocal_forces_to_gpu' into 'main'
f15587e6 - Change back the order of looping over ip then lattice
946291ba - Minor adjustements to the test files to make the buildbot happy.
1418edc8 - set apply_projector_matrices for gpu runs
811048b9 - pass epot%reltype to build_accel
276591c0 - adapt projector_bra for cmplx vars
daa079f5 - adapt projector_ket & projector_mix to cmplx types
d2849972 - add profiling region CL_PROJ_MIX
82863d06 - single exit pt. hamiltonian_elec_base_nlocal_start
646a5c26 - fix start wrt my_warp_size
341f416f - use projector_matrices(1)%is_cmplx to detect cmplx
e2952f34 - add debugging
7e4866c6 - adapt to cmplx/doubl proj mats
70c46da3 - single exit in hamiltonian_elec_base_nlocal_finish
c3b934cc - fix size for proj_ket
0111e6ac - fix size for projector_mix
91d61cc0 - add debug for mixing
d8325719 - separate proj_mixing kernels
7b31e75d - fix pmat%zmix buffer size
19dd73c8 - pass std%dim to mix kernel
509dfac2 - defien size based on the psi not mixing
d3619104 - check vpsi
6446a927 - fix mixing and ket application
3aab7c31 - set proper offset for cmplx mix
32b58a01 - implement complex mixing kernel
33a2abf1 - update zmix kernel indexes
170c9772 - fix zmix kernel indexing
a7f272d7 - pass epot%reltype to build_accel
d10f94d2 - adapt projector_bra for cmplx vars
719b0c39 - adapt projector_ket & projector_mix to cmplx types
a34db6af - use projector_matrices(1)%is_cmplx to detect cmplx
edc79a7f - adapt to cmplx/doubl proj mats
a4036dc7 - single exit in hamiltonian_elec_base_nlocal_finish
844024d3 - fix size for projector_mix
8e64fa9e - add debug for mixing
a191d802 - separate proj_mixing kernels
3f51e92b - pass std%dim to mix kernel
af8c5e9c - defien size based on the psi not mixing
33f0b149 - check vpsi
3138fcd2 - fix mixing and ket application
e0096358 - implement complex mixing kernel
00b7e864 - update zmix kernel indexes
a081ec73 - fix zmix kernel indexing
bf072de2 - dump kernel data after mixing
9d08429f - fix psi log
45a40c4f - minor cleanup
09e7bd9e - fix indexing for matmul in mixing kernels
e24e1d70 - minor cleanup
2ad99cbb - rm debug dumps
949f1036 - update the bra kernel
bbee4df3 - rm unused var
e5a781fc - minor cleanup
ea4bff06 - fix cuda condition
c98f1097 - minor cleanup
806f2887 - cleanup after rebase
fcaf619e - use dprojector_mix in commutator_accel
e5f569a7 - add missing , to ket
9c0bdd9a - fix profiling region block
fd39651c - use single test for SOC
84ed2119 - rm 07-spin_orbit_coupling.01-hgh-elpa.inp
38ed5ee4 - merge !1704 (merged) changes
43bc1afb - replace warpReduce(2) with d/zwarpReduce
c35cfdef - fix buffer size
d1744e28 - update warpReduce usage
b273ac7c - add flags to projector_bra_force* start calls
9d151472 - simplify the X(projection) logic
5be01792 - fix projector_bra_force_complex kernel
21b55f07 - adapt ker_proj_bra_force_complex to matrix types
d23688ad - Readjust the tolerances of the test.
46e1762d - Merge branch 'invert_order_submesh_x' into 'main'
b71fc8ed - Merge branch 'soc_gpu' into 'main'
93bc9559 - Merge branch 'reorganize_output' into 'main'
8b2e2a51 - Merge remote-tracking branch 'origin/main' into grid_as_child_class_of_mesh
fb63ade8 - Merge branch 'grid_as_child_class_of_mesh' into 'main'
f2969099 - Added logical function submesh_compatible to submesh.F90.
d6a3ce6c - Batchifying the calculation of the commutator of the position operator and the...
616ee81d - The previous implementation was inefficient due to calls to
d37b1c9c - Minor improvements.
b938182c - Resetting the old reference values (12.1) as there was a problem in the code introduced in between.
11acd580 - Fix some compiler warning.
9f897a72 - Disabling accel on the unpacked tests.
d5c440ff - The code was not changed properly after the rebase.
bdef2fe8 - Fix the name of kernel routine after the rebasing.
f487c64f - Refactoring the PZ SIC and trying to improve the logic of the code in few places.
72b9b2e0 - Fix the code, that requires initializing the amaldi factor all the time.
92f3cf61 - Fix the order of initialization and fix a precision in the testsuite.
8e779a0f - Do not call xc_oep_end if we do not used PZ-OEP-SIC. This should make valgrind happy.
cea0e10f - Changing the names to be more explicit.
f4d55af0 - Changing the names of the variables to be correctly matching what the kernel does.
5904e891 - Renaming ibatch ist to make the variable more explicit.
a78c2f90 - Merge branch 'batchify_lda_u_commute_r' into 'main'
5f1333c5 - Merge branch 'refactoring_oep_sic' into 'main'
738c4acf - Make the periodic_systems/25-Fe_polarized more stable. Now the two magnetic...
21f7b0fc - Allow to compute the overlap, projection, and eigenvalues for Wannier90 output...
d4b98f6b - Allow for the test to now use k-point parallelization.
78afcd1e - Merge branch 'stabilize_test' into 'main'
2b48cdf8 - The stabilization of the Broyden matrix was not doing the job for small matrix...
37293ac3 - Updating reference values.
f3127f39 - rename reused prof label
cabbf991 - Merge branch 'prof_label_fix' into 'main'
49916ca0 - The memory is now distributed properly for k-point parallelization.
198eb020 - Further reference updates.
33a47661 - The MassScaling variable was never used in the code.
adceaac7 - Merge branch 'fix_stabilization_broyden' into 'main'
ee6e21bc - Remove now unused variables.
1dafe8b3 - Made a few changes to submesh_compatible, included a check on drift in center...
1001c0ee - Changed comment line to not have ' charachter which made the warning buildbots unhappy
de5bd97e - Merge branch 'remove_unused_variable' into 'main'
fc0f905c - Cube files always use atomic units
c8affd43 - Improve message displaying rank and device
68cf180b - Merge branch 'improve_device_message' into 'main'
84291eac - Merge branch 'call_submesh_init_less' into 'main'
127a10e0 - Remove the spacing dependence in the calculation of the radii of the local and...
39356883 - The epot routine should not change the rc_max. The increase is now only left...
f987dd3d - Starting to update the tests following the previous changes.
0ee61e3f - Further update of the tests.
435f708e - Further updates.
0daba13a - Further updates.
9dff28a1 - Further updates.
b2551929 - Further updates.
9d4baff0 - Readjusting the tolerances after the rebase.
1b4889f5 - Further updating tolerances.
cf133572 - Again updating some references.
3f98782d - Merge branch 'documentation_cube_atomic' into 'main'
647c08bc - Updating references again.
00cc151d - Updating some more references.
466b87ae - Updating the references.
2b1348b2 - Updating the tests.
2605fc96 - Merge branch 'fix_spacing_dependence' into 'main'
4ecb3b4a - Fix temporary arrays.
19bec515 - The previous changes introduced some memory leaks.
51f38de7 - Make the mesh_to_cube mapping local
c20473df - Adapt output routines: remove is_global flag
db56f465 - Initialize cube_map in extra function
f6f0c14f - Fix one cube_init call
5af2d57f - Fix warning and remove unused argument
80f7d478 - Add initialization of cube_map to BerkeleyGW code
a9987bc5 - Fix index bug in parallel cube mesh map
19f30574 - Remove global array from PES, not needed
9194a118 - Fix indexing bug in cube: end_xyz was off by one
bce35328 - Catch special case in cube map with another condition
f22f1ace - For parallel cube2mesh: do not consider boundary points
d761f8f5 - Fix types after rebase
2d4a7185 - Fix indexing check
44be48a9 - Fix parallel cube2mesh map
6269d156 - Fix some data types for the GPU version
080ad893 - Fix finalization of libvdwxc
fa6e73c5 - Merge branch 'fix_gfortran_temporary_arrays' into 'main'
bdfff739 - Merge branch 'fix_memory_leaks' into 'main'
1cb1a92b - Merge branch 'hotfix-12.2'
12c0f806 - recentered some tests
4e249421 - further tolerance updates
b9249e7a - I do not like negative density, and I think Octopus too.
25adde93 - added new sternheimer tutorial
ab7e9624 - fix some typos
1bc5bb27 - Merge branch 'mmn_kpoint_parallel' into 'main'
ad6b243b - Updating reference values after the fix.
c00f9be7 - Improve performance of mesh2cube
53388840 - Fix serial version
4ef47450 - Merge branch 'i_do_not_like_negative_density' into 'main'
76150238 - update references
471a7e6c - The tolerance should not be added all the time. Using the proper SAFE_TOL macro instead.
837fa767 - Merge branch 'fix_tolerance_spinors' into 'main'
bfe4ffff - Fixing the phase of the eigenvectors of the Hamiltonian subspace.
0342b6c9 - Update reference values.
07390bb4 - Further update of the tolerances.
7aa05992 - Minor changes to the evolution eigensolver.
504b468c - Merge branch 'fix_phase_subspace_diag' into 'main'
08ff3f24 - Merge branch 'relax_evolution_eigen_tol' into 'main'
cff801de - Fixing a bug for kdotp with a single electron, floating-point exceptions in...
9bc0ed01 - The magneto-optic part is now tested on a different system than silicon cubic...
7c75a8e6 - Adjust the tolerance as one test was removed, and this influences the next one.
6f6f31b1 - Increase for tolerances due to random fluctuations.
7d9a2dfe - Avoid uninitialized variable. This was introduced in the previous commit.
4a4affb1 - Fix another floating point exception.
9015a868 - Make error message more precise
63c072a7 - Merge branch 'cube_to_mesh_local' into 'main'
cd97ba8a - Merge branch 'sternheimer-tutorials' into 'main'
1238fa39 - Further adjusting some tolerances.
4bfe6044 - Merge branch 'break_04_silicon_test' into 'main'
10120036 - Remove an unused variable.
50aa6e34 - Remove the stringent pseudodojo sets.
340aa663 - The smearing was too large, making the tests unstable.
7d8e44bc - Adjusting soem tolerances after the prior update of the pseudopotential, plus...
f0ebf5ae - Fix a bug probably originating from merge conflict
2c55dfea - log PCM potential update only if pcm%run_pcm
c62a3a52 - Changing the test 10-intersite.02 to be on silicon instead of graphite, which...
e574ee1c - Merge branch 'fix_bug_dft_u_v_comm_r' into 'main'
b68ac8c4 - Merge branch 'hotfix-12.2'
b89b6e75 - fixed wrong merg conflict resolution
c8bd8f2b - Merge branch 'remove_input_variable' into 'main'
cd27b45b - Merge branch 'stabilize_test2' into 'main'
aec9fdaa - mv debug info to after PCM potential update
5c0430b5 - Merge branch 'remove_stringent_sets' into 'main'
bccf822c - Merge branch 'pcm_log' into 'main'
dd157174 - moved initialization to buffer_create
28a4f6bd - revert accidental changes
0bed2f97 - fix vtk header
9f78a69d - fix format
08eef31f - fix syntax
dd75e522 - further shorten the notation
47d37ee1 - Allow the time-imaginary evolution eigensolver to run in states parallel and...
15d7c4b2 - Changing the Poisson solver to be the same on CPUs and GPUs.
a00cef2f - Minor fixes and cleaning to the code.
06631bf4 - Further minor cleaning.
4a3420e8 - Fix the vtk output for vectors in parallel
dde78bbb - Test the vtk output routine
b3a20a20 - Merge branch 'fix_vtk_output' into 'main'
c297c7f9 - The original difference of potential could fail for post-LDA calculations in...
24587c53 - Adding a comment.
3fb4a7ba - Remove unused variables
c5948492 - Merge branch 'fix_vtk_vector_parallel' into 'main'
6d8bec83 - Removing unused modules and some small cleaning.
04c6e706 - Merge branch 'module_cleaning' into 'main'
57095189 - Changing the reference value following the previous change.
97ecb51d - Merge branch 'cleaning' into 'main'
1e62e89d - Merge branch 'evolution_eigensolver_par_states' into 'main'
a0f5bca1 - first round of updates
2f9f38a0 - second round of updates
9b5b71d2 - third round of updates
5f06c735 - fourth round of updates
0933ac34 - add 2021b-builders
10d48c76 - clean force tolerances
f88e27fb - further tweaks
7187f7c0 - update berkeleyGW test tolerances
33a4654b - Merge branch 'prepare_2021b_libxc4' into 'main'
b9d5d8b2 - Merge branch 'improved_etrs_sc' into 'main'
f51f6d04 - The OEP full was not taking the right occupations for the spin-polarized case.

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added 1 commit

6f7a4011 - The OEP full was not taking the right occupations for the spin-polarized case.

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added 8 commits

6f7a4011...145c65b3 - 7 commits from branch hotfix-12.2
745c0b40 - The OEP full was not taking the right occupations for the spin-polarized case.

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@martin.lueders After rebasing, it seems that all the pipelines are now green.

approved this merge request

mentioned in commit 65800e01

merged

Fix OEP full - spin polarized case

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Merged by Martin Lueders 2 years ago (Jan 4, 2023 8:35am UTC) 2 years ago

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Fix OEP full - spin polarized case

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Merged by Martin Lueders 2 years ago (Jan 4, 2023 8:35am UTC) 2 years ago

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