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added print in src/ao_two_e_ints/cholesky.irp.f

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eginer 2024-06-02 19:16:56 +02:00
parent ed8cfdc599
commit ff59e9efcc
2 changed files with 7 additions and 3 deletions
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4
src/ao_two_e_ints/cholesky.irp.f
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@ -51,7 +51,9 @@ END_PROVIDER
integer, external :: getUnitAndOpen
integer :: iunit
double precision :: wall0,wall1
call wall_time(wall0)
ndim = ao_num*ao_num
deallocate(cholesky_ao)
@ -409,6 +411,8 @@ 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

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
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