subroutine WriteStats() if (tLagrange) then write(stdout, "(I12, 11F18.10)") Iteration, PotEnergy, PEInts, PEOrtho, Force, ForceInts, OrthoForce, TwoEInts, & OrthoNorm, DistCs, DistLs, LambdaMag write(transform_unit, "(I12, 11F18.10)") Iteration, PotEnergy, PEInts, PEOrtho, Force, ForceInts, OrthoForce, & TwoEInts, OrthoNorm, DistCs, DistLs, LambdaMag else if (tERLocalization .and. tHijSqrdMin) then if (Mod(Iteration, 10) == 0) then write(stdout, "(I12, 7F24.10)") Iteration, ERPotEnergy, HijSqrdPotEnergy, PotEnergy, Force, TotCorrectedForce, & OrthoNorm, DistCs write(transform_unit, "(I12, 7F24.10)") Iteration, ERPotEnergy, HijSqrdPotEnergy, PotEnergy, Force, & TotCorrectedForce, OrthoNorm, DistCs end if else if (Mod(Iteration, 10) == 0) then write(stdout, "(I12, 5F24.10)") Iteration, PotEnergy, Force, TotCorrectedForce, OrthoNorm, DistCs write(transform_unit, "(I12, 5F24.10)") Iteration, PotEnergy, Force, TotCorrectedForce, OrthoNorm, DistCs end if end if call neci_flush(stdout) call neci_flush(transform_unit) ! After writing out stats, test for SOFTEXIT. if (test_SOFTEXIT()) then write(stdout, *) 'SOFTEXIT detected, finalizing new orbitals.' tNotConverged = .false. end if end subroutine WriteStats