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conquest/tools/PostProcessing
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David Bowler 9248f1e2d5 Use one system.make file for all compilations 
Changed PostProcessing and BasisGeneration to use the system.make
file from src/system so only one is needed
 		2024-09-18 11:07:21 +01:00
..
.gitignore Added .gitignore for post-processing 2021-07-09 10:13:19 +01:00
Makefile Use one system.make file for all compilations 2024-09-18 11:07:21 +01:00
PostProcessCQ.f90 Add code to process band structure from eigenvalues 2023-06-13 09:32:03 +01:00
README.md Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
basic_types.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
block_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
construct_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
cover_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
datatypes_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
dimens_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
fft_fftw3.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
functions_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
generic_comms.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
global_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
grid_index.module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
group_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
input_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
io_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
local_module.f90 Added an option to output real part of WFs with phases. 2023-08-03 20:13:28 +09:00
makedeps Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
matrix_data_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
matrix_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
maxima_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
memory_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
numbers_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
ol_ang_coeff_subs.f90 Rework PAO generation and wrapping of grid points 2023-05-19 16:09:06 +01:00
output_module.f90 Tidy up lack of force output 2023-05-11 13:48:54 +01:00
pao_format.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
primary_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
process_module.f90 Correct indexing error 2024-04-15 11:27:07 +01:00
pseudo_tm_info.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
pseudopotential_common.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
read_module.f90 Merge pull request #257 from OrderN/bugfix-eigenvalue-format 2023-09-15 12:59:42 +01:00
species_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
splines_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
stm_module.f90 Changed the digit of output of fermi_offset, Emin and Emax to f10.3. 2023-08-03 18:07:01 +09:00
system.make Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
timer_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
timer_stdclocks_module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
units.module.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00
verstr.f90 Refactoring of post-processing: wavefunctions from PAO coeffs 2021-07-08 17:37:32 +01:00

README.md

Note to developers:

The Conquest files in this directory are essentially all taken from ../../src with a few changes.

  1. io_module.f90 has most routines removed (keeping read_atomic_positions, write_eigenvalues, banner, get_file_name and get_file_name_2rank)
  2. pseudo_tm_info.f90 has lines referencing modules XC and sfc_partitions and associated variables (gap_threshold and functional_*) removed