Paolo Giannozzi 758201fbb5 Missing initialization ... nconstr_ndof was not initialized to zero in unconstrained dynamics. Fixes issue 759, reported by Chang Liu		2025-02-11 10:20:30 +01:00
..
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	…
allocate_fft_3drism.f90	…
atom_weight.f90	…
atomic_wfc_mod.f90	…
autopilot.f90	…
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	…
bz_form.f90	Another misspell	2024-09-14 16:42:12 +02:00
capital.f90	…
cell_base.f90	…
cell_nose.f90	nose thermostats added to vcsmd	2025-01-17 10:21:24 +01:00
check_stop.f90	…
chempot.f90	…
chempot_lauerism.f90	…
closure.f90	…
command_line_options.f90	…
compute_dipole.f90	…
constants.f90	…
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	…
correctat0_vv.f90	…
corrgxy0_laue.f90	…
coulomb_vcut.f90	…
cryst_to_car.f90	…
cryst_to_car_2d.f90	…
customize_signals.c	…
data_structure_3drism.f90	…
date_and_tim.f90	…
deviatoric.f90	…
dist.f90	…
do_1drism.f90	…
do_3drism.f90	…
do_lauerism.f90	…
electrons_base.f90	…
environ_api_stub.f90	…
environ_base_module.f90	…
environment.f90	…
eqn_1drism.f90	…
eqn_3drism.f90	…
eqn_lauedipole.f90	…
eqn_lauegxy0.f90	…
eqn_lauelong.f90	…
eqn_lauerism.f90	…
eqn_laueshort.f90	…
eqn_lauevoid.f90	…
err_rism.f90	…
expint.f90	…
extffield.f90	…
fd_gradient.f90	…
fft_base.f90	…
fft_rho.f90	…
fft_wave.f90	DFT+U interface with Wannier90 & visualization of Hubbard projectors	2024-11-29 16:53:23 +00:00
fox_init_module.f90	…
fsockets.f90	…
funct.f90	…
generate_function.f90	…
generate_k_along_lines.f90	…
gradutils.f90	…
guess_3drism.f90	…
gvecw.f90	…
has_xml.f90	…
hdf5_qe.f90	…
init_1drism.f90	…
init_3drism.f90	…
inpfile.f90	…
input_1drism.f90	…
input_3drism.f90	…
input_parameters.f90	add Velocity Verlet option to PW documentation	2025-01-28 08:48:14 +01:00
int_to_char.f90	…
invmat.f90	…
io_base.f90	…
io_files.f90	…
io_global.f90	…
io_rism_xml.f90	…
ions_base.f90	…
ions_nose.f90	printout energy info for Ions Nose	2025-01-17 10:21:24 +01:00
kind.f90	…
latgen.f90	…
lauefft.f90	…
lauefft_subs.f90	…
linpack.f90	…
lj_forcefield.f90	…
lj_solute.f90	…
lmdif.f90	…
makov_payne.f90	…
matches.f90	…
mbdlib.f90	…
mdiis.f90	…
mm_dispersion.f90	Double allocation with DFT-D2, fixes #713	2024-10-17 12:48:18 +02:00
molebridge_vv.f90	…
molecorr_vv.f90	…
molecule_const.f90	…
molecule_types.f90	…
more_functionals.f90	…
mp_bands.f90	…
mp_exx.f90	…
mp_global.f90	…
mp_images.f90	…
mp_pools.f90	…
mp_rism.f90	…
mp_swap_ax_rism.f90	…
mp_wave.f90	…
mp_world.f90	…
noncol.f90	add input variables for enabling magnetic symmetry	2024-10-18 12:36:21 +02:00
normalize_lauerism.f90	…
open_close_input_file.f90	…
parameters.f90	…
parser.f90	…
plot_io.f90	…
plot_rism.f90	…
plugin_arguments.f90	…
plugin_flags.f90	…
plugin_variables.f90	…
potential_3drism.f90	…
potential_esm.f90	…
potential_vv.f90	…
print_chempot_3drism.f90	…
print_chempot_lauerism.f90	…
print_chempot_vv.f90	…
print_corr_vv.f90	…
print_solvavg.f90	…
printout_base.f90	…
pw_dot.f90	…
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	…
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	…
qmmm_aux.c	…
radfft.f90	…
radial_gradients.f90	…
random_numbers.f90	…
random_numbers_gpu.f90	…
read_cards.f90	Skip line in cards if containing just '/'	2025-01-13 14:05:17 +01:00
read_input.f90	…
read_mol.f90	…
read_namelists.f90	End PPCG support	2024-12-12 16:32:36 +01:00
read_pseudo.f90	…
read_solv.f90	…
recips.f90	…
recvec.f90	…
recvec_3drism.f90	…
recvec_subs.f90	…
remove_tot_torque.f90	…
rgen.f90	…
rism.f90	…
rism1d_facade.f90	…
rism3d_facade.f90	…
rms_residual.f90	…
run_info.f90	…
scale_fft_3drism.f90	…
scale_fft_lauerism.f90	…
set_para_diag.f90	…
set_signal.f90	…
set_vdw_corr.f90	…
setqf.f90	…
sockets.c	…
solute.f90	…
solvation_3drism.f90	…
solvation_esm.f90	…
solvation_force.f90	…
solvation_lauerism.f90	…
solvation_pbc.f90	…
solvation_stress.f90	…
solvavg.f90	…
solvmol.f90	…
sort.f90	…
space_group.f90	…
summary_1drism.f90	…
summary_3drism.f90	…
suscept_g0.f90	…
suscept_laue.f90	…
suscept_laueint.f90	…
suscept_vv.f90	…
test_input_file.f90	…
timestep.f90	…
trimcheck.f90	…
tsvdw.f90	…
version.f90	i	2024-10-15 15:59:51 +02:00
volume.f90	…
w0gauss.f90	…
w1gauss.f90	…
wannier_gw.f90	…
wannier_new.f90	…
wave_gauge.f90	…
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	…
write_rism_type.f90	…
ws_base.f90	…
wyckoff.f90	…
wypos.f90	…
xc_rVV10.f90	…
xc_vdW_DF.f90	…
xml_io_rism.f90	…
xsf.f90	…
zvscal.f90	…