mirror of
https://github.com/LCPQ/quantum_package
synced 2024-07-23 03:07:34 +02:00
94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
64 lines
1.5 KiB
INI
64 lines
1.5 KiB
INI
# Common flags
|
|
##############
|
|
#
|
|
# -mkl=[parallel|sequential] : Use the MKL library
|
|
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
#
|
|
[COMMON]
|
|
FC : ifort
|
|
LAPACK_LIB : -mkl=parallel
|
|
IRPF90 : irpf90
|
|
IRPF90_FLAGS : --ninja --align=32
|
|
|
|
# Global options
|
|
################
|
|
#
|
|
# 1 : Activate
|
|
# 0 : Deactivate
|
|
#
|
|
[OPTION]
|
|
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
CACHE : 1 ; Enable cache_compile.py
|
|
OPENMP : 1 ; Append OpenMP flags
|
|
|
|
# Optimization flags
|
|
####################
|
|
#
|
|
# -xHost : Compile a binary optimized for the current architecture
|
|
# -O2 : O3 not better than O2.
|
|
# -ip : Inter-procedural optimizations
|
|
# -ftz : Flushes denormal results to zero
|
|
#
|
|
[OPT]
|
|
FC : -traceback
|
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
|
|
|
# Profiling flags
|
|
#################
|
|
#
|
|
[PROFILE]
|
|
FC : -p -g
|
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
|
|
# Debugging flags
|
|
#################
|
|
#
|
|
# -traceback : Activate backtrace on runtime
|
|
# -fpe0 : All floating point exaceptions
|
|
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
# -g : Extra debugging information
|
|
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
#
|
|
[DEBUG]
|
|
FC : -g -traceback
|
|
FCFLAGS : -xSSE2 -C -fpe0
|
|
|
|
# OpenMP flags
|
|
#################
|
|
#
|
|
[OPENMP]
|
|
FC : -openmp
|
|
IRPF90_FLAGS : --openmp
|
|
|