mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
63 lines
1.8 KiB
INI
63 lines
1.8 KiB
INI
# Common flags
|
|
##############
|
|
#
|
|
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
# -I . : Include the curent directory (Mandatory)
|
|
#
|
|
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
#
|
|
#
|
|
[COMMON]
|
|
FC : gfortran -g -ffree-line-length-none -I . -fPIC
|
|
LAPACK_LIB : -lblas -llapack
|
|
IRPF90 : irpf90
|
|
IRPF90_FLAGS : --ninja --align=32 --assert
|
|
|
|
# Global options
|
|
################
|
|
#
|
|
# 1 : Activate
|
|
# 0 : Deactivate
|
|
#
|
|
[OPTION]
|
|
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
CACHE : 0 ; Enable cache_compile.py
|
|
OPENMP : 1 ; Append OpenMP flags
|
|
|
|
# Optimization flags
|
|
####################
|
|
#
|
|
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
# It also enables optimizations that are not valid
|
|
# for all standard-compliant programs. It turns on
|
|
# -ffast-math and the Fortran-specific
|
|
# -fno-protect-parens and -fstack-arrays.
|
|
[OPT]
|
|
FCFLAGS : -Ofast
|
|
|
|
# Profiling flags
|
|
#################
|
|
#
|
|
[PROFILE]
|
|
FC : -p -g
|
|
FCFLAGS : -Ofast
|
|
|
|
# Debugging flags
|
|
#################
|
|
#
|
|
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
# -g : Extra debugging information
|
|
#
|
|
[DEBUG]
|
|
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized
|
|
|
|
# OpenMP flags
|
|
#################
|
|
#
|
|
[OPENMP]
|
|
FC : -fopenmp
|
|
IRPF90_FLAGS : --openmp
|
|
|