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This commit is contained in:
Anthony Scemama 2017-02-13 00:04:03 +01:00
parent da50bc6f72
commit c390ee3266
3 changed files with 6 additions and 3 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -263,7 +263,7 @@ subroutine pt2_collector(b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, su
avg = E0 + (sumabove(tooth) / Nabove(tooth)) avg = E0 + (sumabove(tooth) / Nabove(tooth))
eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
time = omp_get_wtime() time = omp_get_wtime()
print "(A, 4(E15.7), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth) print "(A, 4(E20.13), 4(I9))", "PT2stoch ", time - time0, avg, eqt, Nabove(tooth), tooth, first_det_of_teeth(tooth)-1, done, first_det_of_teeth(tooth+1)-first_det_of_teeth(tooth)
if (dabs(eqt/avg) < relative_error) then if (dabs(eqt/avg) < relative_error) then
pt2(1) = avg pt2(1) = avg
exit pullLoop exit pullLoop

4
plugins/Full_CI_ZMQ/selection.irp.f
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@ -2,8 +2,10 @@ use bitmasks
BEGIN_PROVIDER [ integer, fragment_count ] BEGIN_PROVIDER [ integer, fragment_count ]
implicit none implicit none
BEGIN_DOC
! Number of fragments for the deterministic part
END_DOC
fragment_count = (elec_alpha_num-n_core_orb)**2 fragment_count = (elec_alpha_num-n_core_orb)**2
! fragment_count = 1
END_PROVIDER END_PROVIDER

3
src/Determinants/occ_pattern.irp.f
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@ -36,7 +36,7 @@ subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint)
amax -= popcnt( o(k,2) ) amax -= popcnt( o(k,2) )
enddo enddo
sze = int( min(binom_func(bmax, amax), 1.d8) ) sze = int( min(binom_func(bmax, amax), 1.d8) )
sze = sze*sze + 10 sze = 2*sze*sze + 16
end end
@ -290,6 +290,7 @@ subroutine make_s2_eigenfunction
if (N_det_new > 0) then if (N_det_new > 0) then
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread) call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread)
endif endif
!$OMP BARRIER
deallocate(d,det_buffer) deallocate(d,det_buffer)
!$OMP END PARALLEL !$OMP END PARALLEL