LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-07-11 22:03:47 +02:00
Code Issues Releases Wiki Activity

Removed -mavx in config/gfortran

Browse Source
This commit is contained in:
Anthony Scemama 2016-01-05 01:43:41 +01:00
parent 387b891bfc
commit 1db2f21b5e
2 changed files with 6 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
config/gfortran.cfg
View File

@ -10,7 +10,7 @@
# #
# #
[COMMON] [COMMON]
FC : gfortran -mavx -g -ffree-line-length-none -I . -static-libgcc FC : gfortran -g -ffree-line-length-none -I . -static-libgcc
LAPACK_LIB : -llapack -lblas LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90 IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 IRPF90_FLAGS : --ninja --align=32
@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ffast-math and the Fortran-specific # -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays. # -fno-protect-parens and -fstack-arrays.
[OPT] [OPT]
FCFLAGS : -Ofast -mcpu=native FCFLAGS : -Ofast -march=native
# Profiling flags # Profiling flags
################# #################

6
test/bats/qp.bats
View File

@ -64,7 +64,7 @@ function run_HF() {
} }
function run_FCI() { function run_FCI() {
thresh=1.e-5 thresh=1.e-4
test_exe full_ci || skip test_exe full_ci || skip
ezfio set_file $1 ezfio set_file $1
ezfio set perturbation do_pt2_end True ezfio set perturbation do_pt2_end True
@ -90,7 +90,7 @@ function run_FCI() {
@test "FCI HBO STO-3G" { @test "FCI HBO STO-3G" {
run "SCF HBO STO-3G" run "SCF HBO STO-3G"
run_FCI hbo.ezfio -98.965287146032395 -98.966244481929749 run_FCI hbo.ezfio -98.965709048681845 -98.965709048681504
} }
@ -184,4 +184,6 @@ function run_FCI() {
# TODO mod(64) MOs # TODO mod(64) MOs
# TODO All G2 SCF energies # TODO All G2 SCF energies
# TODO Long and short tests # TODO Long and short tests
# TODO MP2
# TODO CISD_selected