| .. |
|
CMakeLists.txt
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
|
Makefile
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
|
additional_kpoints.f90
|
Courtesy of Prasenjit Ghosh: bugfix of the "additional k-points" mechanism to add zero-weight k-points for SCF calculation of band structure.
|
2022-02-15 14:10:45 +01:00 |
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allocate_fft_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
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atom_weight.f90
|
Ford-modules part 1
|
2021-03-17 13:17:19 +01:00 |
|
autopilot.f90
|
Ford-modules part 15
|
2021-03-17 13:17:20 +01:00 |
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basic_algebra_routines.f90
|
Gfortran v.4 hacks removed - it does not compile QE any longer anyway
|
2021-10-29 21:20:27 +02:00 |
|
becmod.f90
|
Ford-modules part 25
|
2021-03-17 13:17:20 +01:00 |
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becmod_gpu.f90
|
Update Modules/becmod_gpu.f90
|
2021-11-15 11:03:32 +00:00 |
|
becmod_subs_gpu.f90
|
more cleanup
|
2021-11-15 11:16:57 +00:00 |
|
bfgs_module.f90
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
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bspline.f90
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Ford-modules part 16
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2021-03-17 13:17:20 +01:00 |
|
bz_form.f90
|
Ford-modules part 17
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2021-03-17 13:17:20 +01:00 |
|
capital.f90
|
Ford-modules part 5
|
2021-03-17 13:17:19 +01:00 |
|
cell_base.f90
|
add ability to fix cell parameters during vcrelax or damp-w, and fix problems with parameters not kept fixed before with previous options
|
2021-12-21 16:24:25 +01:00 |
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check_stop.f90
|
Ford-modules part 15
|
2021-03-17 13:17:20 +01:00 |
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chempot.f90
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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chempot_lauerism.f90
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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closure.f90
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
|
command_line_options.f90
|
Misspells, GPU case
|
2022-01-14 22:47:30 +01:00 |
|
compute_dipole.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +01:00 |
|
constants.f90
|
Ford-modules part 17
|
2021-03-17 13:17:20 +01:00 |
|
constraints_module.f90
|
Ford-modules part 17
|
2021-03-17 13:17:20 +01:00 |
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control_flags.f90
|
fixing selection of rmm diagonalization mode
|
2021-08-12 20:08:35 +02:00 |
|
corrdipole_laue.f90
|
fix bugs on real-FFT box
|
2021-12-29 16:07:12 +09:00 |
|
correctat0_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
corrgxy0_laue.f90
|
fix bugs on real-FFT box
|
2021-12-29 16:07:12 +09:00 |
|
coulomb_vcut.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
cryst_to_car.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
cryst_to_car_2d.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
cuda_subroutines.f90
|
Moved becp to standard duplicated modules. Initial porting of becmod subroutines, but still a WIP! Other minor changes.
|
2018-05-24 09:30:17 +02:00 |
|
customize_signals.c
|
clib/ is no more
|
2021-08-29 18:08:27 +00:00 |
|
data_structure_3drism.f90
|
modify data_structure_3drism
|
2021-12-29 16:07:11 +09:00 |
|
date_and_tim.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
deviatoric.f90
|
Ford-modules part 7
|
2021-03-17 13:17:19 +01:00 |
|
dist.f90
|
In some cases, the nearest neighbour to an atom could be a peridic copy of itself. I.e. (but not only) when there is only one atom per unit cell. The old algorithm, would never show the distance of an atom to its periodic copies.
|
2022-01-17 12:23:10 +01:00 |
|
do_1drism.f90
|
fix do_1drism.f90
|
2021-12-29 16:07:12 +09:00 |
|
do_3drism.f90
|
fix bugs on real-FFT box
|
2021-12-29 16:07:12 +09:00 |
|
do_lauerism.f90
|
fix bugs on real-FFT box
|
2021-12-29 16:07:12 +09:00 |
|
electrons_base.f90
|
tot_magnetization and lgamma_gamma tricks
|
2021-11-30 19:39:28 +00:00 |
|
environ_api_stub.f90
|
Added comments regarding use of stub files
|
2022-06-02 15:44:56 -05:00 |
|
environ_base_module.f90
|
Changed `sub_name` to `routine`
|
2022-05-02 19:06:41 -05:00 |
|
environment.f90
|
print_cuda_info moved in envinronment module
|
2021-12-09 10:28:28 +01:00 |
|
eqn_1drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_lauedipole.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_lauegxy0.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_lauelong.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_lauerism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_laueshort.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
eqn_lauevoid.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
err_rism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
expint.f90
|
Ford-modules part 7
|
2021-03-17 13:17:19 +01:00 |
|
fd_gradient.f90
|
Ford-modules part 19
|
2021-03-17 13:17:20 +01:00 |
|
fft_base.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
fft_rho.f90
|
rho_ffts - rho_r2g_gpu removed
|
2022-04-26 17:44:50 +02:00 |
|
fox_init_module.f90
|
fox replacement
|
2022-01-05 14:33:44 +00:00 |
|
fsockets.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
funct.f90
|
Updates of files with analytical hole range-separated hybrid addition: vdW-DF-ahcx, vdW-DF2-ah, PBE(sol)-ah
|
2021-12-04 21:04:44 +01:00 |
|
generate_function.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
generate_k_along_lines.f90
|
Ford-modules part 16
|
2021-03-17 13:17:20 +01:00 |
|
gradutils.f90
|
rho_ffts - graddot_gpu removed
|
2022-04-26 16:07:11 +02:00 |
|
guess_3drism.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
gvecw.f90
|
Ford-modules part 19
|
2021-03-17 13:17:20 +01:00 |
|
has_xml.f90
|
Ford-modules part 19
|
2021-03-17 13:17:20 +01:00 |
|
hdf5_qe.f90
|
Ford-modules part 19
|
2021-03-17 13:17:20 +01:00 |
|
init_1drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
init_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
inpfile.f90
|
Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
|
2020-08-09 20:30:49 +00:00 |
|
input_1drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
input_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
input_parameters.f90
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
|
int_to_char.f90
|
Ford-modules part 19
|
2021-03-17 13:17:20 +01:00 |
|
invmat.f90
|
Ford-modules part 7
|
2021-03-17 13:17:19 +01:00 |
|
io_base.f90
|
Small fixes for compilation on cray
|
2022-03-08 20:50:29 +01:00 |
|
io_files.f90
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
|
io_global.f90
|
Ford-modules part 18
|
2021-03-17 13:17:20 +01:00 |
|
io_rism_xml.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
ions_base.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
kind.f90
|
Ford-modules part 20
|
2021-03-17 13:17:20 +01:00 |
|
latgen.f90
|
Aligned gpu-develop branch with develop from QEF/q-e.
|
2021-01-19 22:16:25 +00:00 |
|
lauefft.f90
|
fix message
|
2021-12-29 16:07:12 +09:00 |
|
lauefft_subs.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
linpack.f90
|
Ford-modules part 27
|
2021-03-17 13:17:20 +01:00 |
|
lj_forcefield.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
lj_solute.f90
|
fix omp in lj_solute.f90
|
2021-12-29 16:08:39 +09:00 |
|
lmdif.f90
|
Small fixes for "pedantic" compilation
|
2021-07-05 22:22:53 +02:00 |
|
matches.f90
|
Ford-modules part 6
|
2021-03-17 13:17:19 +01:00 |
|
mbdlib.f90
|
Small configure updates
|
2022-03-03 08:58:31 +01:00 |
|
mdiis.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
mm_dispersion.f90
|
Move DFT-D* printout to summary
|
2022-01-08 17:12:25 +01:00 |
|
molebridge_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
molecorr_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
molecule_const.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
molecule_types.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
more_functionals.f90
|
Aligned gpu-develop branch with develop from QEF/q-e.
|
2021-01-19 22:16:25 +00:00 |
|
mp_bands.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
mp_exx.f90
|
Ford-modules part 6
|
2021-03-17 13:17:19 +01:00 |
|
mp_global.f90
|
More tweaking, a hidden and relevant comment moved to a less invisible place.
|
2022-01-14 17:19:16 +01:00 |
|
mp_images.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
mp_pools.f90
|
Ford-modules part 8
|
2021-03-17 13:17:20 +01:00 |
|
mp_rism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
mp_swap_ax_rism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
mp_wave.f90
|
Ford-modules part 20
|
2021-03-17 13:17:20 +01:00 |
|
mp_world.f90
|
Ford-modules part 15
|
2021-03-17 13:17:20 +01:00 |
|
noncol.f90
|
Not sure why the pipeline has failed
|
2021-12-20 16:24:59 +01:00 |
|
normalize_lauerism.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
open_close_input_file.f90
|
[skip-CI] Misspells
|
2021-11-29 15:11:04 +01:00 |
|
parameters.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
parser.f90
|
Small fixes for "pedantic" compilation
|
2021-07-05 22:22:53 +02:00 |
|
plot_io.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
plot_rism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
plugin_arguments.f90
|
Added FIRE minimization algorithm and plugin flags for ARTn plugin
|
2021-11-15 16:05:21 +01:00 |
|
plugin_flags.f90
|
Added FIRE minimization algorithm and plugin flags for ARTn plugin
|
2021-11-15 16:05:21 +01:00 |
|
plugin_variables.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
potential_3drism.f90
|
fix typo
|
2021-12-29 16:07:12 +09:00 |
|
potential_esm.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
potential_vv.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
print_chempot_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
print_chempot_lauerism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
print_chempot_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
print_corr_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
print_solvavg.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
pw_dot.f90
|
Ford-modules part 14
|
2021-03-17 13:17:20 +01:00 |
|
qeh5_module.f90
|
Ford-modules part 10
|
2021-03-17 13:17:20 +01:00 |
|
qes_bcast_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qes_init_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_read_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qes_reset_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qes_types_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qes_write_module.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qexsd.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qexsd_copy.f90
|
Merge remote-tracking branch mr_rism' into develop
|
2022-05-31 16:31:45 +02:00 |
|
qexsd_init.f90
|
disable dftU ouput XML element for U+V+back case
|
2022-06-03 18:47:10 +02:00 |
|
qexsd_input.f90
|
renaming input/rism and input/fcp elements
|
2022-06-03 13:58:36 +02:00 |
|
qmmm.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
qmmm_aux.c
|
clib/ is no more
|
2021-08-29 18:08:27 +00:00 |
|
radfft.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
radial_gradients.f90
|
Ford-modules part 8
|
2021-03-17 13:17:20 +01:00 |
|
random_numbers.f90
|
Ford-modules part 8
|
2021-03-17 13:17:20 +01:00 |
|
random_numbers_gpu.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
read_cards.f90
|
Merge remote-tracking branch 'official_qe/develop' into rism-devel
|
2022-05-25 16:03:00 +02:00 |
|
read_input.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
read_mol.f90
|
iotk -> FoX-dom
|
2021-12-29 16:07:12 +09:00 |
|
read_namelists.f90
|
Minor Hubbard-related changes
|
2022-06-08 13:45:23 +02:00 |
|
read_pseudo.f90
|
Small updates to doc, cleanup of vloc_pf_g
|
2021-09-08 19:52:11 +02:00 |
|
read_solv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
recips.f90
|
Ford-modules part 10
|
2021-03-17 13:17:20 +01:00 |
|
recvec.f90
|
improve integration non structured openACC data regions in recvec.f90
|
2022-04-06 10:15:51 +02:00 |
|
recvec_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
recvec_subs.f90
|
Ford-modules part 10
|
2021-03-17 13:17:20 +01:00 |
|
remove_tot_torque.f90
|
Ford-modules part 10
|
2021-03-17 13:17:20 +01:00 |
|
rgen.f90
|
Ford-modules part 9
|
2021-03-17 13:17:20 +01:00 |
|
rism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
rism1d_facade.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
rism3d_facade.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
rms_residual.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
run_info.f90
|
Ford-modules part 14
|
2021-03-17 13:17:20 +01:00 |
|
scale_fft_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
scale_fft_lauerism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
set_para_diag.f90
|
Parallelization choice made more fool-proof
|
2022-01-16 22:50:47 +01:00 |
|
set_signal.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
set_vdw_corr.f90
|
mbd_vdw keyword is described in the manual but it doesn't actually work
|
2022-01-17 08:38:30 +00:00 |
|
setqf.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
sockets.c
|
clib/ is no more
|
2021-08-29 18:08:27 +00:00 |
|
solute.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
solvation_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
solvation_esm.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
solvation_force.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
solvation_lauerism.f90
|
rebase rism to develop
|
2021-12-29 16:08:05 +09:00 |
|
solvation_pbc.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
solvation_stress.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
solvavg.f90
|
fix bugs on real-FFT box
|
2021-12-29 16:07:12 +09:00 |
|
solvmol.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
sort.f90
|
[skip-CI] Better comments
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2022-02-18 16:44:05 +01:00 |
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space_group.f90
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Ford-modules part 26
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2021-03-17 13:17:20 +01:00 |
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stack.c
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clib/ is no more
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2021-08-29 18:08:27 +00:00 |
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summary_1drism.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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summary_3drism.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_g0.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_laue.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_laueint.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_vv.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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test_input_file.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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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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Ford-modules part 9
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2021-03-17 13:17:20 +01:00 |
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tsvdw.f90
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libxc-more - possible qe-libxc conflicts fixed 2
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2021-06-30 16:27:51 +02:00 |
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version.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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volume.f90
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Ford-modules part 4
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2021-03-17 13:17:19 +01:00 |
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w0gauss.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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w1gauss.f90
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Ford-modules part 13
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2021-03-17 13:17:20 +01:00 |
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wannier_gw.f90
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Added new easy_gw algorithm
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2021-09-09 07:50:22 +02:00 |
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wannier_new.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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wave_gauge.f90
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fixing pipelines after merge
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2021-11-20 20:46:25 +01:00 |
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wavefunctions.f90
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CP pinned (page-locked) memory support
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2021-11-20 20:46:25 +01:00 |
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wavefunctions_gpu.f90
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more cleanup
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2021-11-15 11:16:57 +00:00 |
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wgauss.f90
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Resolve "relax calculation fails on gpus with qe/6.8"
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2021-09-21 11:05:09 +00:00 |
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write_rism_type.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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ws_base.f90
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Ford-modules part 27
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2021-03-17 13:17:20 +01:00 |
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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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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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xc_rVV10.f90
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Ford-modules part 16
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2021-03-17 13:17:20 +01:00 |
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xc_vdW_DF.f90
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Better to avoid "!" in messages: they may confuse parsing of energies
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2022-03-17 22:15:06 +01:00 |
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xml_io_rism.f90
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iotk -> FoX-dom
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2021-12-29 16:07:12 +09:00 |
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xsf.f90
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Ford-modules part 11
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2021-03-17 13:17:20 +01:00 |
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zvscal.f90
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Moved here.
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2016-03-25 14:43:57 +00:00 |
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