Tech isolv bse #141
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Tech isolv bse #141
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MODIFIED * configure include/version/version.m4 lib/archive/package.list Changes: - [yambo] Slepc and Petsc version updated to 3.21 Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_blocks.F bse/K_kernel.F interface/INIT_load.F io_parallel/io_BS_PAR_block.F io_parallel/io_BS_PAR_init.F modules/mod_BS.F Changes: - [yambo] For runs where the BSE matrix is only constructed, e.g. no solver, the BS_blk(iB)%mat are allocated and de-allocated withing the loops over blocks. This saves a lot of memory if used together with the new I/O mode BSKIOmode="write_all_steps" Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_kernel.F bse/K_solvers.F Changes: - [yambo] New mode, controlled with "write_all_steps" is activated also in presence of solvers. In such case, during the calculation of the kernel the blocks are not kept in memory, and only later, when entering the solver, the whole kernel is loaded into memory Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 modules/mod_BS.F Changes: - Subroutine for cleaning all blocks uses newly created subruntine which cleans single block Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 Changes: - [yambo]: configure re-generated after merge Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
This new type is a "nest" matrix for BSE with two shell blocks R and C. Requires Mult operations for the shell blocks.
MODIFIED * include/version/version.m4 bse/K_driver.F bse/K_driver_init.F bse/K_multiply_by_V.F bse/K_shell_matrix.F Changes: - [yambo] Changing K_multiply_by_V structure Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
…slepc_folded_spectrum
MODIFIED * configure include/version/version.m4 bse/.objects bse/K_Haydock.F bse/K_diago_driver.F bse/K_driver_init.F bse/K_multiply_by_V.F bse/K_multiply_by_V_slepc.F bse/K_multiply_by_V_transpose_slepc.F bse/K_shell_matrix.F NEW * bse/K_multiply_by_V_slepc_nest.F Changes: - [yambo] First working version of nested slepc solver with shell approach Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 lib/slepc/Makefile.loc bse/K_diago_driver.F bse/K_stored_in_a_nest_matrix.F linear_algebra/MATRIX_slepc.F NEW * Changes: - [yambo] Commented call to Slepc get bse type, otherwise it always overwirets what in input Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_stored_in_a_nest_matrix.F linear_algebra/MATRIX_slepc.F NEW * Changes: - [yambo] Few changes in view of shift and invert approach to slepc Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_blocks.F bse/K_kernel.F bse/K_solvers.F bse/K_stored_in_a_big_matrix.F bse/K_stored_in_a_nest_matrix.F bse/K_stored_in_a_slepc_matrix.F modules/mod_BS.F Bugs: - [ypp] compilation fixed Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 linear_algebra/MATRIX_slepc.F Changes: - [yambo] Added missing set bse type Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_diago_driver.F bse/K_stored_in_a_nest_matrix.F bse/K_stored_in_a_slepc_matrix.F NEW * Changes: - [yambo] Added timing to K_stored_in_a_slepc/nest_matrix - [yambo] After slepc matrix redistribution, BSE kernel is de-allocated - [yambo] Improved messaging for shell vs explicit algorithm Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 nloptics/el_density_vbands.F Bugs: -Fixed compilation with ifort Additions: - Changes: - Patch sent by: Claudio Attaccalite <claudio.attaccalite@gmail.com>
MODIFIED * configure include/version/version.m4 Changes: - condigure re-generated after merge Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 modules/mod_openmp.F Changes: - openblas max number of threads commented as in master It would need an #if defined _OPENBLAS ... Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
attacc
approved these changes
Jan 20, 2025
|
Yeah, there is a connected test-suite branch with few new input files for BSE with coupling which can be found here: Including the new "Gruning" solver coded by the slepc team :-) |
MODIFIED * config/m4/netcdf_f90.m4 configure include/version/version.m4 Changes: - [yambo] Tentative fix for issue detected in #168 with netcdf detection Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 coulomb/cutoff_slab.F Bugs: -Call to undefined variable and removed unused variables Patch sent by: Claudio Attaccalite <claudio.attaccalite@gmail.com>
MODIFIED * configure include/version/version.m4 dipoles/DIPOLE_setup.F Bugs: - [yambo_rt] Fixed issue #179 Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 dipoles/DIPOLE_setup.F Bugs: - Fixed specific obs initialization Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 bse/K_driver.F bse/K_observables.F Changes: - Barrier created for dichroism in extended systems Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/headers/common/y_memory.h include/version/version.m4 Bugs: - fix for issue #180 Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 dipoles/DIPOLE_x_real_space.F hamiltonian/Pseudo_KB_FFT.F wf_and_fft/load_cc.F ypp/bits/WF_map_perturbative_SOC.F Bugs: - Addressing issue #182 Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 interface/INIT_activate.F Bugs: - Flag UseNLCC activated in BSE runlevel. See issue #184 for discussion on nlcc in yambo Patch sent by: Davide Sangalli <davide.sangalli@gmail.com>
MODIFIED * configure include/version/version.m4 tddft/TDDFT_ALDA_eh_space_R_kernel.F Bugs: - Additions: -Small changes while searching to fix some bug with nvfortran Changes: - Patch sent by: Claudio Attaccalite <claudio.attaccalite@gmail.com>
MODIFIED * configure include/version/version.m4 nloptics/NL_Berry_current.F nloptics/NL_build_dG_lesser.F nloptics/NL_build_valence_bands.F Bugs: - Additions: -Added doxygen doc to more files Changes: - Patch sent by: Claudio Attaccalite <claudio.attaccalite@gmail.com>
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This branch contains the latest development related to the Isolv-BSE project.
It has been kept on hold, waiting for the new release, e.g. version 3.22, of the slepc library (partner of the Isolv-bse project.
No the the library is available, this can also enter in the main release process of the code