mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Cleaning
This commit is contained in:
parent
b4f233ae85
commit
5911d134ef
66
config/ifort_2019_debug.cfg
Normal file
66
config/ifort_2019_debug.cfg
Normal file
@ -0,0 +1,66 @@
|
||||
# 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 -fpic
|
||||
LAPACK_LIB : -mkl=parallel -lirc -lsvml -limf -lipps
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
|
||||
|
||||
# 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
|
||||
####################
|
||||
#
|
||||
# -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 : -msse4.2 -O2 -ip -ftz -g
|
||||
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -msse4.2 -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
|
||||
# -msse4.2 : Valgrind needs a very simple x86 executable
|
||||
#
|
||||
[DEBUG]
|
||||
FC : -g -traceback
|
||||
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
|
||||
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -qopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
@ -38,7 +38,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
|
||||
print*, 'MO integrals provided'
|
||||
return
|
||||
else
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
endif
|
||||
|
||||
print *, ''
|
||||
@ -245,8 +245,6 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
return
|
||||
endif
|
||||
|
||||
double precision :: accu_bis
|
||||
accu_bis = 0.d0
|
||||
call wall_time(wall_1)
|
||||
|
||||
size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
|
||||
@ -256,7 +254,7 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
!$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
|
||||
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
|
||||
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
|
||||
!$OMP wall_0,thread_num,accu_bis) &
|
||||
!$OMP wall_0,thread_num) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l, &
|
||||
!$OMP mo_coef_transp, &
|
||||
@ -434,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
|
||||
|
||||
integer :: index_needed
|
||||
|
||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
||||
real(mo_integrals_threshold,integral_kind))
|
||||
if (n_integrals > 0) then
|
||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
||||
real(mo_integrals_threshold,integral_kind))
|
||||
endif
|
||||
deallocate(buffer_i, buffer_value)
|
||||
!$OMP END PARALLEL
|
||||
call map_merge(mo_integrals_map)
|
||||
@ -527,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
double precision :: accu_bis
|
||||
accu_bis = 0.d0
|
||||
!$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
|
||||
!$OMP two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
|
||||
!$OMP buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0, &
|
||||
!$OMP wall_0,thread_num,accu_bis) &
|
||||
!$OMP wall_0,thread_num) &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k, &
|
||||
!$OMP mo_coef_transp, &
|
||||
@ -730,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
|
||||
!$OMP END DO NOWAIT
|
||||
deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
|
||||
|
||||
integer :: index_needed
|
||||
|
||||
call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
|
||||
real(mo_integrals_threshold,integral_kind))
|
||||
deallocate(buffer_i, buffer_value)
|
||||
|
Loading…
Reference in New Issue
Block a user