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QuantumPackage/src/utils
History
AbdAmmar 398ca5ceb7 fixed bug in cpx polyn multip
2024-10-21 18:14:23 +02:00
..
angular_integration.irp.f
Initial commit
2019-01-25 11:39:31 +01:00
block_diag_degen_core.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
block_diag_degen.irp.f
saving olympe2 modif
2024-04-07 00:29:40 +02:00
c_funcs.c
Removed internal reads in zmq
2021-03-31 13:36:42 +02:00
c_functions.f90
Fixed Conflict
2023-09-15 11:37:11 +02:00
cgtos_one_e.irp.f
few opt in cgtos integrals
2024-10-20 11:18:28 +02:00
cgtos_utils.irp.f
fixed bug in cpx polyn multip
2024-10-21 18:14:23 +02:00
constants.include.F
failure attempts in mu(r)
2024-09-05 22:01:22 +02:00
cpx_boys.irp.f
fixed index-4 bug in use_pw
2024-10-18 19:04:49 +02:00
cpx_erf.irp.f
improv cpx erf calculation
2024-10-17 00:25:02 +02:00
extrapolation.irp.f
Linear dependencies cutoff
2020-05-25 11:31:28 +02:00
EZFIO.cfg
forgot file
2021-05-16 11:24:05 +02:00
fast_mkl.c
Fixed Conflict
2023-09-15 11:37:11 +02:00
format_w_error.irp.f
Fixed Conflict
2023-09-15 11:37:11 +02:00
fortran_mmap.c
mmap is now shared in cholesky
2024-06-20 13:43:46 +02:00
integration.irp.f
few opt in cGTOs
2024-10-12 16:44:41 +02:00
intel.f90
Sorting compatible with old IPP
2021-05-31 12:16:00 +02:00
linear_algebra.irp.f
Updated documentation
2024-06-20 17:27:21 +02:00
loc.f
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
2023-02-06 19:26:58 +01:00
map_functions.irp.f
Trying to improve mmap performance
2024-06-06 13:53:30 +02:00
map_module.f90
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
memory.irp.f
Fixes #353: allows more than 2 TB machines
2024-10-16 15:05:32 +02:00
mmap.f90
Fix mmap when qp set_file has not been called
2024-10-18 16:49:26 +02:00
NEED
Initial commit
2019-01-25 11:39:31 +01:00
one_e_integration.irp.f
cos x GTOs integ added
2023-03-04 17:49:48 +01:00
prim_in_r.irp.f
Fixed division by zero in RSDFT
2020-05-20 11:45:41 +02:00
qsort_module.f90
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
qsort.c
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
qsort.org
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
README.rst
Initial commit
2019-01-25 11:39:31 +01:00
set_multiple_levels_omp.irp.f
Fixing CSF
2022-02-07 23:34:09 +01:00
shank.irp.f
added the possibility to use no_vvvv integrals from EZFIO
2020-05-11 16:04:16 +02:00
sort.irp.f
Sorting with C stdlib
2023-02-16 10:45:53 +01:00
transpose.irp.f
Initial commit
2019-01-25 11:39:31 +01:00
units.irp.f
add some conversions factors
2023-03-11 22:12:48 +01:00
util.irp.f
Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
2024-05-06 17:32:37 +02:00

README.rst 

=====
utils
=====

Contains general purpose utilities (sorting, maps, etc).