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Avoid possible divisions by zero
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@ -54,7 +54,7 @@ FCFLAGS : -msse4.2 -O2 -ip -ftz
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -msse4.2 -C -fpe0 -implicitnone
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FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
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# OpenMP flags
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@ -22,10 +22,11 @@ subroutine write_time(iunit)
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write(6,*)
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call print_memory_usage()
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call cpu_time(ct)
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ct = ct - output_cpu_time_0
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call wall_time(wt)
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wt = wt - output_wall_time_0
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write(6,'(A,F14.6,A,F14.6,A)') &
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'.. >>>>> [ WALL TIME: ', wt-output_wall_time_0, &
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' s ] [ CPU TIME: ', ct-output_cpu_time_0, ' s ] <<<<< ..'
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'.. >>>>> [ WALL TIME: ', wt, ' s ] [ CPU TIME: ', ct, ' s ] <<<<< ..'
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write(6,*)
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end
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@ -14,7 +14,9 @@ subroutine huckel_guess
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allocate (A(ao_num, ao_num))
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A = 0.d0
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do j=1,ao_num
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if (ao_overlap(j,j) == 0.d0) cycle
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do i=1,ao_num
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if (ao_overlap(i,i) == 0.d0) cycle
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A(i,j) = c * ao_overlap(i,j)/(ao_overlap(i,i)*ao_overlap(j,j)) * &
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(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
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enddo
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