LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-04-26 02:04:45 +02:00
Code Releases Activity

Speed up cache in integrals

Browse Source
This commit is contained in:
Anthony Scemama 2025-02-06 11:50:11 +01:00
parent 6b597c5cee
commit 8c7184fb77
2 changed files with 7 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/davidson/u0_hs2_u0.irp.f
View File

@ -158,7 +158,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,
double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze) double precision, intent(out) :: v_t(N_st,sze), s_t(N_st,sze)
PROVIDE ref_bitmask_energy N_int PROVIDE ref_bitmask_energy N_int all_mo_integrals
select case (N_int) select case (N_int)
case (1) case (1)

8
src/mo_two_e_ints/map_integrals.irp.f
View File

@ -81,11 +81,15 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_s
integer(key_kind) :: idx integer(key_kind) :: idx
real(integral_kind) :: integral real(integral_kind) :: integral
FREE ao_integrals_cache FREE ao_integrals_cache
if (do_mo_cholesky) then if (do_mo_cholesky) then
call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE (k,l,ii)
!$OMP PARALLEL DO PRIVATE(k,l,ii) SCHEDULE(dynamic)
do l=mo_integrals_cache_min,mo_integrals_cache_max do l=mo_integrals_cache_min,mo_integrals_cache_max
print *, l
do k=mo_integrals_cache_min,mo_integrals_cache_max do k=mo_integrals_cache_min,mo_integrals_cache_max
ii = int(l-mo_integrals_cache_min,8) ii = int(l-mo_integrals_cache_min,8)
ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8)) ii = ior( shiftl(ii,mo_integrals_cache_shift), int(k-mo_integrals_cache_min,8))
@ -101,7 +105,7 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:mo_integrals_cache_s
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
else else
!$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) !$OMP PARALLEL DO PRIVATE (i,j,k,l,idx,ii,integral) SCHEDULE(dynamic)
do l=mo_integrals_cache_min,mo_integrals_cache_max do l=mo_integrals_cache_min,mo_integrals_cache_max
do k=mo_integrals_cache_min,mo_integrals_cache_max do k=mo_integrals_cache_min,mo_integrals_cache_max
do j=mo_integrals_cache_min,mo_integrals_cache_max do j=mo_integrals_cache_min,mo_integrals_cache_max