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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable

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Anthony Scemama 2024-06-04 11:24:39 +02:00
commit 5c97da45c5
2 changed files with 8 additions and 3 deletions
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5
src/ao_two_e_ints/cholesky.irp.f
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@ -59,6 +59,9 @@ END_PROVIDER
integer :: iunit, ierr integer :: iunit, ierr
ndim8 = ao_num*ao_num*1_8 ndim8 = ao_num*ao_num*1_8
double precision :: wall0,wall1
call wall_time(wall0)
deallocate(cholesky_ao) deallocate(cholesky_ao)
@ -496,6 +499,8 @@ END_PROVIDER
print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)' print *, 'Rank : ', cholesky_ao_num, '(', 100.d0*dble(cholesky_ao_num)/dble(ao_num*ao_num), ' %)'
print *, '' print *, ''
call wall_time(wall1)
print*,'Time to provide AO cholesky vectors = ',wall1-wall0
END_PROVIDER END_PROVIDER

6
src/mu_of_r/f_hf_cholesky.irp.f
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@ -220,10 +220,10 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky_sparse, (n_points_final_grid)]
if(dabs(mo_i_r1).lt.thresh_1)cycle if(dabs(mo_i_r1).lt.thresh_1)cycle
do mm = 1, n_basis_orb ! electron 1 do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm) m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint) mo_b_r1 = mos_in_r_array_omp(m,ipoint)*mo_i_r1
if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle if(dabs(mo_b_r1).lt.thresh_2)cycle
do p = 1, cholesky_mo_num do p = 1, cholesky_mo_num
accu_vec(p) = accu_vec(p) + mo_i_r1 * mo_b_r1 * cholesky_mo_transp(p,m,i) accu_vec(p) = accu_vec(p) + mo_b_r1 * cholesky_mo_transp(p,m,i)
enddo enddo
enddo enddo
enddo enddo