| .. |
|
CMakeLists.txt
|
removed duplicated code of the makov payne correction between CP and PW
|
2023-06-09 11:37:22 +02:00 |
|
Makefile
|
removed duplicated code of the makov payne correction between CP and PW
|
2023-06-09 11:37:22 +02:00 |
|
additional_kpoints.f90
|
Add a little non-zero weight to addition k-points to ensure that minimization acts on them
|
2022-09-23 14:55:05 +02:00 |
|
allocate_fft_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
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 |
|
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 |
|
becmod_gpu.f90
|
fix the fix
|
2022-06-28 19:28:55 +02:00 |
|
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 |
|
bspline.f90
|
Ford-modules part 16
|
2021-03-17 13:17:20 +01:00 |
|
bz_form.f90
|
Ford-modules part 17
|
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 |
|
check_stop.f90
|
Ford-modules part 15
|
2021-03-17 13:17:20 +01:00 |
|
chempot.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
chempot_lauerism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
closure.f90
|
merge RISM-code
|
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
|
Add potential_wall constraint to PW MD verlet
|
2022-11-27 17:54:29 -05:00 |
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control_flags.f90
|
change of timestep is performed automatically when needed
|
2023-06-07 16:31:46 +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
|
[skip-CI] Small documentation and error message improvements for case "vcut"
|
2023-04-17 17:50:07 +02:00 |
|
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 |
|
extffield.f90
|
Add examples for cp.x and pw.x
|
2022-09-22 08:38:59 +02:00 |
|
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
|
fft_rho_wrap - wraps in newd and temporary fix in realus
|
2022-10-12 15:59:28 +02:00 |
|
fft_wave.f90
|
fft_wave_wrap - a few small fixes and some doc
|
2022-10-19 13:11:02 +02:00 |
|
fox_init_module.f90
|
FoX no longer the default (not sure how to do that in cmake)
|
2022-07-08 20:49:48 +02:00 |
|
fsockets.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
funct.f90
|
libxc hybrid inclusion improved
|
2023-03-14 14:43:18 +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
|
Restore g2kin (from gg2kin) in CP
|
2022-06-29 10:03:38 +02:00 |
|
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
|
modified atm and atom_label to store 6 character, to allow for longer tags in the input
|
2023-05-29 13:59:00 +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
|
[skip-CI] Removed file upftest.f90 erroneously added, moved two small functions
|
2023-04-12 18:04:13 +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
|
modified atm and atom_label to store 6 character, to allow for longer tags in the input
|
2023-05-29 13:59:00 +02:00 |
|
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 |
|
makov_payne.f90
|
removed duplicated code of the makov payne correction between CP and PW
|
2023-06-09 11:37:22 +02:00 |
|
matches.f90
|
Ford-modules part 6
|
2021-03-17 13:17:19 +01:00 |
|
mbdlib.f90
|
If MBD is used but not compiled, exit with an error and not with a crash
|
2022-07-12 08:31:02 +02:00 |
|
mdiis.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
mm_dispersion.f90
|
Misc Grimme phonon problems
|
2022-11-23 14:56:45 +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
|
Add vexxace_{gamma|k}_gpu
|
2023-05-31 01:43:28 -05:00 |
|
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
|
Implementation of OS-CDFT
|
2023-03-17 08:38:43 +00:00 |
|
plugin_flags.f90
|
Implementation of OS-CDFT
|
2023-03-17 08:38:43 +00:00 |
|
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
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qes_init_module.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_read_module.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qes_reset_module.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qes_types_module.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qes_write_module.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qexsd.f90
|
updating XML I/O to schema version 230310
|
2023-03-13 22:34:37 +01:00 |
|
qexsd_copy.f90
|
modified atm and atom_label to store 6 character, to allow for longer tags in the input
|
2023-05-29 13:59:00 +02:00 |
|
qexsd_init.f90
|
fix: [XML,Hub] fixes count of Hubbard_V elements
|
2023-03-27 16:47:31 +02:00 |
|
qexsd_input.f90
|
exx_maxstep + restart with exx
|
2023-01-26 16:23:25 +01:00 |
|
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
|
modified atm and atom_label to store 6 character, to allow for longer tags in the input
|
2023-05-29 13:59:00 +02:00 |
|
read_input.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
read_mol.f90
|
FoX no longer the default (not sure how to do that in cmake)
|
2022-07-08 20:49:48 +02:00 |
|
read_namelists.f90
|
Merge remote-tracking branch 'upstream/develop' into develop
|
2023-02-03 09:31:14 +01:00 |
|
read_pseudo.f90
|
Merge branch 'w90' into 'develop'
|
2023-05-29 08:51:35 +00:00 |
|
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
|
Add a missing acc exit data
|
2023-06-14 16:11:51 +00:00 |
|
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 |
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solvation_stress.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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solvavg.f90
|
fix bugs on real-FFT box
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2021-12-29 16:07:12 +09:00 |
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solvmol.f90
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merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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sort.f90
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[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
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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summary_3drism.f90
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_g0.f90
|
merge RISM-code
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2021-12-29 16:07:10 +09:00 |
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suscept_laue.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
suscept_laueint.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
suscept_vv.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
test_input_file.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
timestep.f90
|
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
|
Ford-modules part 9
|
2021-03-17 13:17:20 +01:00 |
|
tsvdw.f90
|
libxc-more - possible qe-libxc conflicts fixed 2
|
2021-06-30 16:27:51 +02:00 |
|
version.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
volume.f90
|
Ford-modules part 4
|
2021-03-17 13:17:19 +01:00 |
|
w0gauss.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
w1gauss.f90
|
Ford-modules part 13
|
2021-03-17 13:17:20 +01:00 |
|
wannier_gw.f90
|
Added new easy_gw algorithm
|
2021-09-09 07:50:22 +02:00 |
|
wannier_new.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
wave_gauge.f90
|
fixing pipelines after merge
|
2021-11-20 20:46:25 +01:00 |
|
wavefunctions.f90
|
Tentative implementation of PW's atomic wavefunction initialization inside CP
|
2023-01-26 15:21:33 +01:00 |
|
wavefunctions_gpu.f90
|
fix the fix
|
2022-06-28 19:28:55 +02:00 |
|
wgauss.f90
|
Resolve "relax calculation fails on gpus with qe/6.8"
|
2021-09-21 11:05:09 +00:00 |
|
write_rism_type.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
ws_base.f90
|
Ford-modules part 27
|
2021-03-17 13:17:20 +01:00 |
|
wyckoff.f90
|
Axis for case ibrav=-13 aligned to what is typically found in the literature
|
2019-08-26 12:34:26 +02:00 |
|
wypos.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
xc_rVV10.f90
|
Ford-modules part 16
|
2021-03-17 13:17:20 +01:00 |
|
xc_vdW_DF.f90
|
Update to enable range-separated hybrid vdW-DF2-ahbr
|
2022-10-19 15:45:34 +02:00 |
|
xml_io_rism.f90
|
FoX no longer the default (not sure how to do that in cmake)
|
2022-07-08 20:49:48 +02:00 |
|
xsf.f90
|
Ford-modules part 11
|
2021-03-17 13:17:20 +01:00 |
|
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |
74a1b79e24