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QuantumPackage/src/utils
History
eginer b9932c0e77 added swaping between Left/Right MOs when large angles
2024-02-26 15:33:36 +01:00
..
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 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00
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 cos x GTOs integ added 2023-03-04 17:49:48 +01:00
cgtos_utils.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
constants.include.F cas_ful -> cas_full 2023-11-11 16:13:23 +01:00
cpx_erf.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
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 Fixed Conflict 2023-09-15 11:37:11 +02:00
integration.irp.f \int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2) 2023-07-02 00:19:17 +02:00
intel.f90 Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
linear_algebra.irp.f added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
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 Fixed Conflict 2023-09-15 11:37:11 +02:00
map_module.f90 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
memory.irp.f Merge branch 'macos' into dev-stable 2023-10-23 15:30:35 +02:00
mmap.f90 Fixed Conflict 2023-09-15 11:37:11 +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 added non-sym diag for tc-rpa 2023-12-22 20:15:58 +01:00

README.rst 

=====
utils
=====

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