mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
This commit is contained in:
commit
5c97da45c5
@ -59,6 +59,9 @@ END_PROVIDER
|
||||
integer :: iunit, ierr
|
||||
|
||||
ndim8 = ao_num*ao_num*1_8
|
||||
double precision :: wall0,wall1
|
||||
|
||||
call wall_time(wall0)
|
||||
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 *, ''
|
||||
call wall_time(wall1)
|
||||
print*,'Time to provide AO cholesky vectors = ',wall1-wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -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
|
||||
do mm = 1, n_basis_orb ! electron 1
|
||||
m = list_basis(mm)
|
||||
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
|
||||
if(dabs(mo_i_r1*mo_b_r1).lt.thresh_2)cycle
|
||||
mo_b_r1 = mos_in_r_array_omp(m,ipoint)*mo_i_r1
|
||||
if(dabs(mo_b_r1).lt.thresh_2)cycle
|
||||
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
|
||||
|
Loading…
Reference in New Issue
Block a user