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Add missing solvation contribution for the inner region (#673)
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src/oniom.f90

Lines changed: 8 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -257,6 +257,10 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, energy, gradien
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call move_alloc(gff, self%model_low)
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end select
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if (allocated(self%real_low%solvation)) then
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self%model_low%solvation = self%real_low%solvation
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end if
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call env%check(exitRun)
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if (exitRun) then
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call env%error("Could not setup low level method")
@@ -300,6 +304,10 @@ subroutine singlepoint(self, env, mol, chk, printlevel, restart, energy, gradien
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call move_alloc(turbo, self%model_high)
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end select
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if (allocated(self%real_low%solvation)) then
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self%model_high%solvation = self%real_low%solvation
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end if
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call env%check(exitRun)
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if (exitRun) then
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call env%error("Could not setup high level method")

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