| .. |
|
CMakeLists.txt
|
input and initialization of nose hoover thermostat for variable cell dynamics
|
2025-01-17 10:21:24 +01:00 |
|
Makefile
|
input and initialization of nose hoover thermostat for variable cell dynamics
|
2025-01-17 10:21:24 +01:00 |
|
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 |
|
atomic_wfc_mod.f90
|
Minor cleanup
|
2024-05-03 19:31:23 +02:00 |
|
autopilot.f90
|
Ford-modules part 15
|
2021-03-17 13:17:20 +01:00 |
|
basic_algebra_routines.f90
|
Fix for issue 743
|
2025-01-09 12:47:16 +01:00 |
|
becmod.f90
|
Oops!
|
2024-10-10 15:42:39 +02:00 |
|
bfgs_module.f90
|
when G-DIIS is used for structural relaxation use the full G-DIIS step
|
2025-01-22 15:09:21 +01:00 |
|
bspline.f90
|
Ford-modules part 16
|
2021-03-17 13:17:20 +01:00 |
|
bz_form.f90
|
Another misspell
|
2024-09-14 16:42:12 +02:00 |
|
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 |
|
cell_nose.f90
|
nose thermostats added to vcsmd
|
2025-01-17 10:21:24 +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
|
Missing initialization
|
2025-02-11 10:20:30 +01:00 |
|
control_flags.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
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 |
|
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
|
Allow lgcscf work with Quantum ENVIRON. Let Quantum ENVIRON check ntype electrolyte with lgcscf
|
2023-09-19 19:58:54 +02:00 |
|
environment.f90
|
remove_stack_limits removed
|
2024-03-15 14:54:08 +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
|
DFT+U interface with Wannier90 & visualization of Hubbard projectors
|
2024-11-29 16:53:23 +00:00 |
|
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
|
Allow meta-ggas with a hybrid, exchange correlation type
|
2024-06-04 17:11:25 +09:00 |
|
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
|
add Velocity Verlet option to PW documentation
|
2025-01-28 08:48:14 +01:00 |
|
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
|
Unused variable removed
|
2023-11-21 12:16:18 +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
|
Fixes relax-extfor failure.
|
2024-05-24 16:44:15 -05:00 |
|
ions_nose.f90
|
printout energy info for Ions Nose
|
2025-01-17 10:21:24 +01:00 |
|
kind.f90
|
Set offload flags for different offload types
|
2023-10-24 16:36:23 +02:00 |
|
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
|
Double allocation with DFT-D2, fixes #713
|
2024-10-17 12:48:18 +02:00 |
|
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
|
Stop if task groups are set on GPU execution (does not work)
|
2024-06-19 12:37:19 +02:00 |
|
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
|
add input variables for enabling magnetic symmetry
|
2024-10-18 12:36:21 +02:00 |
|
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
|
Bad atomic symbols in some files used for plotting data
|
2024-01-29 12:19:37 +01:00 |
|
plot_rism.f90
|
Bad atomic symbols in some files used for plotting data
|
2024-01-29 12:19:37 +01:00 |
|
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 |
|
printout_base.f90
|
added cp-style md output in PW
|
2023-09-29 15:57:46 +02:00 |
|
pw_dot.f90
|
Ford-modules part 14
|
2021-03-17 13:17:20 +01:00 |
|
qeh5_module.f90
|
Non-collinear Koopmans-Wannier functionals (KCW)
|
2024-08-13 09:06:28 +00:00 |
|
qes_bcast_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qes_init_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
|
qes_read_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qes_reset_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qes_types_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qes_write_module.f90
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
qexsd.f90
|
add new xml element with the sawtooth energy in relevant cases
|
2024-10-28 15:42:53 +01:00 |
|
qexsd_copy.f90
|
updated modules to new schema
|
2024-10-15 17:27:51 +02:00 |
|
qexsd_init.f90
|
array idx was not allocated, problem with some compilers
|
2024-11-20 12:23:57 +01:00 |
|
qexsd_input.f90
|
Merge branch 'end_ppcg' into 'develop'
|
2024-12-19 08:56:34 +00:00 |
|
qmmm.f90
|
Ford doc gen- minor fixes
|
2024-02-14 15:35:43 +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
|
Vpaw_acc - offload switch removed in radial_gradient
|
2024-05-03 14:31:30 +02:00 |
|
random_numbers.f90
|
[skip-CI] Better initial seed for random number sequences
|
2023-08-25 14:41:29 +02:00 |
|
random_numbers_gpu.f90
|
Ford-modules part 22
|
2021-03-17 13:17:20 +01:00 |
|
read_cards.f90
|
Skip line in cards if containing just '/'
|
2025-01-13 14:05:17 +01:00 |
|
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
|
End PPCG support
|
2024-12-12 16:32:36 +01:00 |
|
read_pseudo.f90
|
Oops ... forgot this file as well
|
2024-01-04 12:45:43 +01:00 |
|
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
|
[skip-CI] Removal of unused variables
|
2023-12-16 11:16:00 +01:00 |
|
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
|
2022-02-18 16:44:05 +01:00 |
|
space_group.f90
|
Ford-modules part 26
|
2021-03-17 13:17:20 +01:00 |
|
summary_1drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
summary_3drism.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
suscept_g0.f90
|
merge RISM-code
|
2021-12-29 16:07:10 +09:00 |
|
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.
|
2007-06-11 17:13:15 +00:00 |
|
trimcheck.f90
|
Ford-modules part 9
|
2021-03-17 13:17:20 +01:00 |
|
tsvdw.f90
|
Workaround flang bug.
|
2024-04-16 12:30:53 -05:00 |
|
version.f90
|
i
|
2024-10-15 15:59:51 +02:00 |
|
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
|
No need to have evc "pinned" using cudafor. I am not convinced that ACC pinning
|
2024-12-03 11:27:55 +01:00 |
|
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
|
Bad atomic symbols in some files used for plotting data
|
2024-01-29 12:19:37 +01:00 |
|
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |
758201fbb5