..
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
Implementation of orbital-resolved DFT+U as
2025-05-08 17:46:34 +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
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
update of schema file for develop
2025-04-12 17:58:34 +02:00
qexsd_copy.f90
updated modules to new schema
2024-10-15 17:27:51 +02:00
qexsd_init.f90
[xml, fix] nqix values have a minimal value of 1
2025-04-12 17:42:48 +02:00
qexsd_input.f90
[xml,fix] correct the tagname for element reportin the input occupations
2025-04-12 17:42:15 +02:00
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
First implementation of orbital-resolved DFT+U for SOC/NC
2025-05-08 19:10:44 +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
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
65f5ce3576