.. |
Makefile
|
Merge branch 'develop' into gpu-develop
|
2020-09-16 09:51:07 +02:00 |
atom_weight.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
autopilot.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
basic_algebra_routines.f90
|
Cleanup of __GFORTRAN and __INTEL #ifdefs, replaced by compiler-enabled
|
2016-10-05 17:48:02 +00:00 |
becmod.f90
|
beccopy is modified for nbgrp > 1 case
|
2020-04-02 12:44:57 +02:00 |
becmod_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
becmod_subs_gpu.f90
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Replaced cuda_util with the new device_util library from MaX.
|
2019-07-29 13:09:37 +02:00 |
beef_interface.f90
|
Preprocessing for BEEF simplified.
|
2020-09-01 08:29:07 +00:00 |
bfgs_module.f90
|
Fixes for cell_dofree='z' by LP, release notes updated. i
|
2019-05-07 15:45:26 +02:00 |
bspline.f90
|
A variable declared as "intent(out)" is used before it is assigned a value
|
2016-02-04 07:50:01 +00:00 |
bz_form.f90
|
Minor fixes for pedantic compilation (explicit declarations, character
|
2018-03-26 18:40:16 +02:00 |
capital.f90
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First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
cell_base.f90
|
- first refactor to remove the sorting of atomic position in CP
|
2020-01-05 00:09:02 +01:00 |
check_stop.f90
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Final cleanup of check_stop machinery - only real change in the end:
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2017-08-25 09:51:34 +00:00 |
command_line_options.f90
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Merge branch 'develop' into gpu-develop
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2020-09-16 09:51:07 +02:00 |
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
|
Revert "Merge branch 'revert-c25e9f31' into 'develop'"
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2020-02-01 09:14:20 +00:00 |
constraints_module.f90
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More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
control_flags.f90
|
Merge branch 'gpu-develop' into cp-gpu-milestone1
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2020-04-16 00:28:10 +02:00 |
correlation_gga.f90
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Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
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2019-11-19 14:30:26 +01:00 |
correlation_gga_gpu.f90
|
Added accelerated version of XC functionals
|
2020-01-07 08:54:25 +01:00 |
correlation_lda_lsda.f90
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Small changes in xc functionals to make autogeneration of GPU code (with a trivial directive based syntax) possible
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2019-11-19 14:30:26 +01:00 |
correlation_lda_lsda_gpu.f90
|
Added accelerated version of XC functionals
|
2020-01-07 08:54:25 +01:00 |
coulomb_vcut.f90
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bug fixed when checking for cell orthogonality;
|
2017-01-18 10:57:40 +00:00 |
cryst_to_car.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
cuda_subroutines.f90
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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 |
date_and_tim.f90
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Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
deviatoric.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
dgcxc_drivers.f90
|
libxc - minor fixes
|
2020-07-16 11:09:36 +02:00 |
dist.f90
|
Some time ago I modified routine at2celldm so that it computed the value of
|
2018-12-03 21:39:32 +01:00 |
dmxc_drivers.f90
|
Merge branch 'develop' into gpu-develop
|
2020-07-17 10:52:39 +02:00 |
dylmr2.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
dylmr2_gpu.f90
|
stres US - gen_us_dy
|
2020-05-02 17:18:39 +02:00 |
electrons_base.f90
|
- more data to the GPU, more optimizations
|
2020-03-16 08:43:05 +01:00 |
environment.f90
|
Merge branch 'develop' into gpu-develop
|
2020-09-16 09:51:07 +02:00 |
erf.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
exchange_gga.f90
|
Timo has updated references for vdW-DF3
|
2020-09-11 07:57:46 +02:00 |
exchange_gga_gpu.f90
|
Merge branch 'develop' into gpu-develop
|
2020-09-16 09:51:07 +02:00 |
exchange_lda_lsda.f90
|
Minor aesthetic edits
|
2019-11-26 16:23:49 +01:00 |
exchange_lda_lsda_gpu.f90
|
Added accelerated version of XC functionals
|
2020-01-07 08:54:25 +01:00 |
expint.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
fcp_variables.f90
|
Default ESM algorithm set to line minimization (mdiis still under development)
|
2017-08-21 15:02:15 +00:00 |
fd_gradient.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +01:00 |
fft_base.f90
|
Merged 1D+2D FFT implementation
|
2019-02-04 18:50:30 +01:00 |
fft_rho.f90
|
Cleanup of core charge calculation
|
2018-08-23 14:22:04 +02:00 |
fox_init_module.f90
|
Fox init
|
2018-02-26 14:11:13 +00:00 |
fsockets.f90
|
Added interface with PALENQUE. Following the traditional logic (or lack of it)
|
2016-08-24 19:54:34 +00:00 |
funct.f90
|
Timo has updated references for vdW-DF3
|
2020-09-11 07:57:46 +02:00 |
generate_function.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +01:00 |
generate_k_along_lines.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
gradutils.f90
|
fft_qgradient and fft_qgraddot are used by TD-DFPT with Gamma tricks as well
|
2018-05-29 14:27:16 +02:00 |
gvecw.f90
|
- more data to the GPU, more optimizations
|
2020-03-16 08:43:05 +01:00 |
has_xml.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
hdf5_qe.f90
|
Hdf5 config
|
2018-12-11 09:11:52 +00:00 |
inpfile.f90
|
Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
|
2020-08-09 20:30:49 +00:00 |
input_parameters.f90
|
1) DFT+U+V: moved sc_size to Modules/parameters.f90.
|
2020-07-08 19:05:00 +00:00 |
int_to_char.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
invmat.f90
|
Added workaround for a bug in MKL causing the code to crash in BFGS. Fixes #15
|
2019-02-14 15:32:08 +01:00 |
io_base.f90
|
Fix syntax error.
|
2020-07-05 16:23:38 -04:00 |
io_files.f90
|
Minor changes: documentation, error message
|
2020-08-03 17:17:10 +02:00 |
io_global.f90
|
Cleanup of input redirection:
|
2020-08-09 14:57:32 +02:00 |
ions_base.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
kind.f90
|
Support for integer kind 8 byte
|
2020-01-12 17:02:01 +01:00 |
latgen.f90
|
matdyn bug for ibrav=0
|
2020-09-10 18:46:16 +02:00 |
linpack.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
make.depend
|
77% bpcg
|
2020-10-06 13:45:22 +02:00 |
make.gpu
|
dependency alignment fix
|
2020-07-17 12:01:57 +02:00 |
matches.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
mdiis.f90
|
Fixes and extensions to ESM, by Minoru. To be completed: compiles and works
|
2017-08-19 12:59:26 +00:00 |
metagga.f90
|
Minor aesthetic edits
|
2019-11-26 16:23:49 +01:00 |
metagga_gpu.f90
|
Added accelerated version of XC functionals
|
2020-01-07 08:54:25 +01:00 |
mm_dispersion.f90
|
Minor changes
|
2019-09-05 21:56:22 +02:00 |
more_functionals.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
mp_bands.f90
|
removal of unused subroutines in Modules/mp_bands.f90
|
2017-12-24 00:47:54 +01:00 |
mp_exx.f90
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Preprocessor directives replaced with runtime check. Restored (slower) band parallelism in GPU version of EXX for testing and debugging.
|
2019-07-09 18:10:55 +02:00 |
mp_global.f90
|
Preprocessor directives replaced with runtime check. Restored (slower) band parallelism in GPU version of EXX for testing and debugging.
|
2019-07-09 18:10:55 +02:00 |
mp_images.f90
|
More removal of unused variables, or of annoying compiler messages, by SP
|
2016-04-14 13:04:19 +00:00 |
mp_pools.f90
|
Added cleaning of orthpools (used in exx) with a subroutine that only releases the communicators if they had been initialized.
|
2017-08-24 14:55:40 +00:00 |
mp_wave.f90
|
reverts changes in splitwf of Modules/mp_wave.f90
|
2018-08-06 13:04:42 +02:00 |
mp_world.f90
|
Fixed race condition in error check for GPU assignment
|
2020-06-30 21:35:06 +02:00 |
noncol.f90
|
Some cleanup of the "atomic" charges and moments
|
2020-02-24 16:19:55 +00:00 |
open_close_input_file.f90
|
Part of changes in epw_readin reverted upon suggestion by Hyungjun Lee.
|
2020-08-09 20:30:49 +00:00 |
parameters.f90
|
1) DFT+U+V: moved sc_size to Modules/parameters.f90.
|
2020-07-08 19:05:00 +00:00 |
parser.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
paw_variables.f90
|
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
|
2010-05-23 11:50:22 +00:00 |
plot_io.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
plugin_arguments.f90
|
Standard F2003 calls to: get_environment_variable, get_command_argument,
|
2015-09-24 10:24:03 +00:00 |
plugin_flags.f90
|
added use_environ to plugin flags and arguments
|
2014-02-24 16:40:55 +00:00 |
plugin_variables.f90
|
missing PUBLIC statement for variable plugin_etot
|
2014-02-27 11:34:09 +00:00 |
powell.f90
|
latgen subroutin changed to latgen_lib subroutinw which does not stop on
|
2020-05-19 12:06:36 +02:00 |
pw_dot.f90
|
Cleanup of parallel modules:
|
2019-01-31 15:51:00 +01:00 |
qeh5_module.f90
|
fix strange bug of qeh5 with pgi+Mlarge_arrays
|
2018-08-08 14:55:43 +02:00 |
qes_bcast_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qes_init_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qes_libs_module.f90
|
modified xml printout for vdw element
|
2019-02-12 18:07:17 +00:00 |
qes_read_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qes_reset_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qes_types_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qes_write_module.f90
|
making do_magnetization optional
|
2020-09-03 14:52:08 +02:00 |
qexsd.f90
|
[skip CI] updating schema location
|
2020-09-03 16:25:03 +02:00 |
qexsd_copy.f90
|
Missing initialization of "backall" could lead to an out-of-bound error in HP
|
2020-07-06 16:01:08 +00:00 |
qexsd_init.f90
|
1) DFT+U+V: moved sc_size to Modules/parameters.f90.
|
2020-07-08 19:05:00 +00:00 |
qexsd_input.f90
|
Some more xml cleanup
|
2019-08-12 15:17:25 +02:00 |
qmmm.f90
|
See comments in https://gitlab.com/QEF/q-e/merge_requests/721
|
2019-12-29 20:39:59 +01:00 |
radial_gradients.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
random_numbers.f90
|
This commit resolves #128 by implementing the stochastic-velocity rescaling (SVR) thermostat into the dynamics module of PW.
|
2019-09-10 13:42:53 +02:00 |
random_numbers_gpu.f90
|
Cleanup
|
2018-11-27 11:12:45 +01:00 |
read_cards.f90
|
Two bugs in WannierHam, courtesy Ruixiang Zhou
|
2019-05-16 15:58:54 +02:00 |
read_input.f90
|
Cleanup of input redirection:
|
2020-08-09 14:57:32 +02:00 |
read_namelists.f90
|
Update read_namelists.f90
|
2020-06-05 09:59:04 -04:00 |
read_pseudo.f90
|
Once again, trouble with broadcast of "rinner": a recent fix for new xml broke
|
2020-09-09 11:52:32 +02:00 |
recips.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
recvec.f90
|
Duplicated version of gl changed to allocatable
|
2019-03-11 22:58:34 +01:00 |
recvec_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
recvec_subs.f90
|
Protect access to gl and igtongl
|
2019-02-22 11:53:54 +00:00 |
remove_tot_torque.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
rgen.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
run_info.f90
|
Ooops...new file was missing
|
2011-08-05 12:49:34 +00:00 |
set_hubbard_l.f90
|
1. Debugging of the DFT+U implementation with "background"
|
2020-04-24 17:45:01 +02:00 |
set_hubbard_n.f90
|
1. Debugging of the DFT+U implementation with "background"
|
2020-04-24 17:45:01 +02:00 |
set_signal.f90
|
ifdef preprocessor macro refactoring (Modules)
|
2016-09-18 19:42:05 +00:00 |
set_vdw_corr.f90
|
merge with upstream/develop and resolve conflicts; warn instead of crash if vdw_corr not known
|
2019-08-07 12:08:26 +02:00 |
setqf.f90
|
First compiling version of QE with initial "pseudolib" in upflib/.
|
2020-04-25 19:13:15 +00:00 |
sort.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
space_group.f90
|
More compilation speedup
|
2017-03-03 22:06:16 +00:00 |
sph_bes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
sph_bes_gpu.f90
|
Added device function for simpson and sph_bes and cuf kernel version of drhoc_gpu (to be replaced shortly with cuda kernel again)
|
2019-10-11 17:30:13 +02:00 |
sph_dbes.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
test_input_file.f90
|
Since we are in the process of moving stuff around, I think it is a good
|
2016-01-26 12:51:02 +00:00 |
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
|
- PGI 19.10 on Windows10 manage UNIX like path in Windows10 shell (ex DOS) as well
|
2020-01-26 01:26:08 +01:00 |
tsvdw.f90
|
One-line patch by Hsin-Yu Ko, Bob diStasio, Dennis Barton, fixing a bug
|
2019-06-13 21:46:03 +02:00 |
version.f90
|
version.h renamed qe_version.h to prevent conflicts with other software
|
2020-08-12 09:19:29 +02:00 |
volume.f90
|
The calculation of unit cell volume was still done using an algorithm
|
2017-06-07 12:06:04 +00:00 |
w0gauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
w1gauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
wannier_gw.f90
|
I forgot this.
|
2016-06-07 14:05:13 +00:00 |
wannier_new.f90
|
Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h,
|
2009-08-01 14:26:46 +00:00 |
wave_base.f90
|
Misc spelling errors
|
2017-10-25 20:08:57 +00:00 |
wavefunctions.f90
|
- fix for CPU compilation
|
2020-03-16 08:53:41 +01:00 |
wavefunctions_gpu.f90
|
Cleaned up output on standard verbosity
|
2019-02-08 18:08:20 +01:00 |
wgauss.f90
|
Upon suggestion by Nicola: more appropriate credits for cold smearing
|
2019-10-23 20:49:34 +02:00 |
wrappers.f90
|
Some more minor C-fortran cleanup
|
2017-07-18 17:35:40 +00:00 |
ws_base.f90
|
Routines invmat, invmat_complex, dinv_matrix, zinv_matrix merged into a small
|
2016-01-20 10:34:27 +00:00 |
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
|
Ooops, group 33 forgotten ...
|
2018-11-08 12:15:57 +01:00 |
xc_gga_drivers.f90
|
Preprocessing for BEEF simplified.
|
2020-09-01 08:29:07 +00:00 |
xc_lda_lsda_drivers.f90
|
Small fix to align LDA-gpu
|
2020-07-17 11:19:12 +02:00 |
xc_mgga_drivers.f90
|
compatibility for np variable with libxc v>4.3.4
|
2020-07-16 11:09:36 +02:00 |
xc_rVV10.f90
|
vdW-DF: Implementing vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 & inlc cleanup
|
2020-05-21 12:49:41 -04:00 |
xc_vdW_DF.f90
|
Update for vdW-DF-stress: spin extension
|
2020-09-12 20:12:53 +02:00 |
xsf.f90
|
Harmless bug in xsf files
|
2019-08-28 15:18:04 +02:00 |
ylmr2.f90
|
Modules are legit here, reverted
|
2017-03-05 08:01:49 +00:00 |
ylmr2_gpu.f90
|
Fixed CPU compilation of cuf kernel accelerated version
|
2019-02-14 09:55:17 +01:00 |
zvscal.f90
|
Moved here.
|
2016-03-25 14:43:57 +00:00 |