12 lines
730 B
Diff
12 lines
730 B
Diff
diff -up xtb-6.7.1/src/optimizer.f90.formatting xtb-6.7.1/src/optimizer.f90
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--- xtb-6.7.1/src/optimizer.f90.formatting 2024-07-23 20:08:02.000000000 +0000
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+++ xtb-6.7.1/src/optimizer.f90 2025-09-21 13:40:52.804499013 +0000
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@@ -849,7 +849,7 @@ subroutine relax(env,iter,mol,anc,restar
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write(env%unit,'(5x,"change ",e18.7,1x,"Eh")') echng
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write(env%unit,'(3x,"gradient norm :",f14.7,1x,"Eh/α")',advance='no') gnorm
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write(env%unit,'(3x,"predicted",e18.7)',advance='no') depred
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- write(env%unit,'(1x,"("f7.2"%)")') (depred-echng)/echng*100
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+ write(env%unit,'(1x,"(",f7.2,"%)")') (depred-echng)/echng*100
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endif
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! check 0 energy case !
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