Revision 9 src/Egrad.f90
| Egrad.f90 (revision 9) | ||
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END DO |
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DEALLOCATE(GradTmp) |
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CASE ("CART","HYBRID")
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! PFL 2013 Feb |
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! We could think of just doing: |
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! Grad=GradCart |
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! however, this does not work as implicitly we have : |
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! Grad(Nat,3) BUT GradCar(3,Nat) |
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! So we have to use reshape :-( |
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Grad=reshape(reshape(GradCart,(/3,Nat/),ORDER=(/2,1/)),(/3*Nat/)) |
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Grad=GradCart |
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CASE DEFAULT |
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WRITE(*,*) "Coord=",AdjustL(Trim(COORD))," not yet implemented in Egradients. STOP" |
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STOP |
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