root / src / PrintGeom.f90
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! This subroutine prints a geometry |
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SUBROUTINE PrintGeom(Title,Nat,NCoord,Geom,Coord,IOOUT,Atome,Order,OrderInv,IndZmat) |
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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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use Path_module, only : Renum,Nom,NCart,Pi |
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IMPLICIT NONE |
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INTEGER, PARAMETER :: KINT=KIND(1) |
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INTEGER, PARAMETER :: KREAL=KIND(1.D0) |
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CHARACTER(*), INTENT(IN) :: Title |
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INTEGER(KINT), INTENT(IN) :: Nat,NCoord,IoOut |
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INTEGER(KINT), INTENT(IN) :: Atome(Nat),Order(Nat), OrderInv(Nat),IndZmat(Nat,5) |
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CHARACTER(32), INTENT(IN) :: Coord |
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REAL(KREAL), INTENT(IN) :: Geom(NCoord) |
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INTEGER(KINT) :: Idx, Iat,I,IBeg |
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CHARACTER(32) :: Name1, Name2, Name3,Name4 |
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LOGICAL :: Debug=.FALSE. |
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SELECT CASE (COORD) |
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CASE ("ZMAT")
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WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title)) |
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WRITE(Name1,'(A,I5)') Nom(Atome(OrderInv(indzmat(1,1)))),indzmat(1,1) |
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! WRITE(*,*) "Name1:",Name1,"*" |
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Call CleanString(Name1,' ') |
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! WRITE(*,*) "Name1:",Name1,"*" |
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WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Name1(1:5) |
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WRITE(Name1,'(A,I5)') Nom(Atome(OrderInv(indzmat(2,1)))),indzmat(2,1) |
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Call CleanString(Name1,' ') |
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WRITE(Name2,'(A,I5)') Nom(Atome(OrderInv(indzmat(2,2)))),indzmat(2,2) |
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Call CleanString(Name2,' ') |
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WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Name1(1:5), & |
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Name2(1:5),Geom(1) |
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WRITE(Name1,'(A,I5)') Nom(Atome(OrderInv(indzmat(3,1)))),indzmat(3,1) |
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Call CleanString(Name1,' ') |
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WRITE(Name2,'(A,I5)') Nom(Atome(OrderInv(indzmat(3,2)))),indzmat(3,2) |
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Call CleanString(Name2,' ') |
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WRITE(Name3,'(A,I5)') Nom(Atome(OrderInv(indzmat(3,3)))),indzmat(3,3) |
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Call CleanString(Name3,' ') |
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WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Name1, & |
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Name2,Geom(2), & |
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Name3,Geom(3)*180./Pi |
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Idx=4 |
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DO Iat=4,Nat |
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WRITE(Name1,'(A,I5)') Nom(Atome(OrderInv(indzmat(iat,1)))),indzmat(iat,1) |
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Call CleanString(Name1,' ') |
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WRITE(Name2,'(A,I5)') Nom(Atome(OrderInv(indzmat(iat,2)))),indzmat(iat,2) |
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Call CleanString(Name2,' ') |
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WRITE(Name3,'(A,I5)') Nom(Atome(OrderInv(indzmat(iat,3)))),indzmat(iat,3) |
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Call CleanString(Name3,' ') |
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WRITE(Name4,'(A,I5)') Nom(Atome(OrderInv(indzmat(iat,4)))),indzmat(iat,4) |
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Call CleanString(Name4,' ') |
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! WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
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! Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), & |
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! Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, & |
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! Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi |
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WRITE(IOOUT,'(1X,A5,3(1X,A4,1X,F11.6))') Name1, & |
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Name2,Geom(Idx), & |
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Name3,Geom(Idx+1)*180./Pi, & |
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Name4,Geom(Idx+2)*180./Pi |
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Idx=Idx+3 |
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END DO |
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if (debug) THEN |
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WRITE(*,'(1X,A)') TRIM(AdjustL(Title)) |
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WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) |
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WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(2,1)))), & |
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Nom(Atome(OrderInv(indzmat(2,2)))),Geom(1) |
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WRITE(*,'(1X,A5,3(1X,A4,1X,F14.6))') Nom(Atome(OrderInv(indzmat(3,1)))), & |
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Nom(Atome(OrderInv(indzmat(3,2)))),Geom(2), & |
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Nom(Atome(OrderInv(indzmat(3,3)))),Geom(3)*180./Pi |
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Idx=4 |
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DO Iat=4,Nat |
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WRITE(*,'(1X,A5,3(1X,A4,1X,F11.6))') Nom(Atome(OrderInv(indzmat(iat,1)))), & |
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Nom(Atome(OrderInv(indzmat(iat,2)))),Geom(Idx), & |
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Nom(Atome(OrderInv(indzmat(iat,3)))),Geom(Idx+1)*180./Pi, & |
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Nom(Atome(OrderInv(indzmat(iat,4)))),Geom(Idx+2)*180./Pi |
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Idx=Idx+3 |
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END DO |
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END IF |
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CASE ("MIXED")
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! WRITE(*,'(1X,A,12(1X,F10.5))') "IntCoordTmp:",Geom(1:NCoord) |
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WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title)) |
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DO I=1,NCart |
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WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(OrderInv(indzmat(1,1)))) & |
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,Geom(3*I-2:3*I) |
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END DO |
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Idx=3*NCart+1 |
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SELECT CASE (NCart) |
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CASE (1) |
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I=2 |
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WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), & |
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IndZmat(I,2),Geom(Idx) |
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Idx=Idx+1 |
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I=3 |
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WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), & |
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IndZmat(I,2),Geom(Idx),IndZmat(I,3), & |
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Geom(Idx+1)*180./Pi |
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Idx=Idx+2 |
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Ibeg=4 |
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CASE (2) |
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I=3 |
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WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), & |
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IndZmat(I,2),Geom(Idx),IndZmat(I,3), & |
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Geom(Idx+1)*180./Pi |
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Idx=Idx+2 |
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Ibeg=4 |
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CASE DEFAULT |
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IBeg=NCart+1 |
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END SELECT |
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DO I=IBeg,Nat |
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WRITE(IOOUT,'(1X,A5,3(I5,F11.6))') Nom(Atome(OrderInv(Indzmat(I,1)))), & |
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IndZmat(I,2),Geom(Idx),IndZmat(I,3), & |
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Geom(Idx+1)*180./Pi, & |
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IndZmat(I,4),Geom(Idx+2)*180./Pi |
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Idx=Idx+3 |
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END DO |
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CASE ('CART','HYBRID')
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,'(1X,A)') TRIM(AdjustL(Title)) |
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DO I=1,Nat |
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Iat=I |
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If (renum) Iat=Order(I) |
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!!! CAUTION : PFL 29.AUG.2008 -> |
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! Old line: |
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! WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(3*Iat-2:3*Iat) |
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! uses implicitly that Geom is Geom(3,Nat) whereas it is in fact Geom(Nat,3) :-( |
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WRITE(IOOUT,'(1X,A5,3(1X,F11.6))') Nom(Atome(i)), Geom(Iat), Geom(Iat+Nat), Geom(Iat+2*Nat) |
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END DO |
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CASE ('BAKER')
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!WRITE(IOOUT,*) "Baker coordinates are difficult to interpret. Therefore cartesian coordinates" |
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!WRITE(IOOUT,*) "Should be printed" |
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WRITE(*,*) "Baker coordinates are difficult to interpret. Therefore cartesian" |
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WRITE(*,*) "coordinates are printed above." |
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END SELECT |
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END SUBROUTINE PRINTGEOM |