root / src / ReadGeom_cart.f90
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SUBROUTINE ReadGeom_cart |
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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 |
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Use Io_module |
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IMPLICIT NONE |
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CHARACTER(132) :: Line |
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INTEGER(KINT) :: I, J, NAtP |
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LOGICAL :: Debug |
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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END INTERFACE |
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debug=valid('Read_geom').or.valid('ReadGeom_cart')
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if (debug) Call Header("Entering ReadGeom_cart")
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DO I=1,NGeomI |
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IF (DEBUG) WRITE(*,*) "Reading Geom :",I |
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READ(IOIN,*) NAtp |
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if (NAtp.NE.Nat) THEN |
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IF (I==1) THEN |
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WRITE(IOOUT,*) 'WARNING Number of atoms not consistent between NAMELIST &path and First geom' |
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WRITE(IOOUT,*) "Using:",Natp |
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DEALLOCATE(XyzGeomI, AtName) |
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Nat=Natp |
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ALLOCATE(XyzGeomI(NGeomI,3,Nat), AtName(NAt)) |
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ELSE |
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WRITE(IOOUT,*) 'Number of atoms not consistent between geometries. STOP' |
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STOP |
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END IF |
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END IF |
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READ(IOIN,'(A)') Line |
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DO J=1,NAt |
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READ(IOIN,*) AtName(J),XyzGeomI(I,1:3,J) |
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END DO |
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If (Debug) THEN |
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WRITE(*,*) "Geom ",I |
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DO J=1,NAt |
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WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(J),XyzGeomI(I,1:3,J) |
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END DO |
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END IF |
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END DO |
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if (debug) Call Header("Exiting ReadGeom_cart")
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END SUBROUTINE ReadGeom_cart |