root / src / Space_GEDIIS_all.f90 @ 2
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! SPACE_GEDIIS SIMPLY LOADS THE CURRENT VALUES OF Geom AND Grad INTO THE ARRAYS GeomSet AND GradSet |
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SUBROUTINE SPACE_GEDIIS_All(NGeomF,IGeom,MRESET,MSET,Geom,Grad,HEAT,NCoord,GeomSet,GradSet,ESET,FRST) |
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IMPLICIT NONE |
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integer, parameter :: KINT = kind(1) |
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integer, parameter :: KREAL = kind(1.0d0) |
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! MSET=mth iteration, MRESET=Maximum no. of iterations. |
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INTEGER(KINT) :: NCoord, MRESET, MSET(NGeomF), NGeomF, IGeom |
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! Geom=geometry with NCoord coordinates. GRAD=gradients. |
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REAL(KREAL) :: Geom(NCoord), Grad(NCoord) |
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REAL(KREAL) :: Heat |
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LOGICAL :: FRST(NGeomF), Print=.FALSE. |
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! GeomSet, GradSet : a long array to store. |
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REAL(KREAL) :: GeomSet(NGeomF,MRESET*NCoord), GradSet(NGeomF,MRESET*NCoord), ESET(NGeomF,MRESET) |
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! Geom and GRAD for all iterations. |
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INTEGER(KINT) :: I,J,K,NMK,MI,NI |
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INTEGER(KINT), SAVE :: NRESET |
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! UPDATE PARAMETER AND GRADIENT SUBSPACE: |
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IF (PRINT) WRITE(*,'(/,'' BEGIN SPACE_GEDIIS_ALL '')') |
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IF(FRST(IGeom))THEN |
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! Print *, 'Inside FRST(',IGeom,')=', FRST(IGeom)
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NRESET=MIN(NCoord/2,MRESET) |
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IF (NCoord .LT. 5 ) THEN ! This condition is imposed for small NCoord, |
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! particularly if NCoord is equal to 2 or 3. |
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NRESET = NCoord-1 |
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END IF |
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FRST(IGeom)=.FALSE. |
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MSET(IGeom)=0 |
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ENDIF |
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IF (PRINT) WRITE(*,'(/,'' SPACE_GEDIIS_ALL 1 '')') |
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! purging the very first Geom and GRAD. |
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if (print) WRITE(*,*) "DBG SPACE_GEDIIS MSET, NRESET", MSET,NRESET |
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IF (MSET(IGeom) .EQ. NRESET) THEN |
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DO I=1,MSET(IGeom)-1 |
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MI = NCoord*(I-1) |
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NI = NCoord*I |
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ESET(IGeom,I)=ESET(IGeom,I+1) |
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DO K=1,NCoord |
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GeomSet(IGeom,MI+K) = GeomSet(IGeom,NI+K) |
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GradSet(IGeom,MI+K) = GradSet(IGeom,NI+K) |
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END DO |
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END DO |
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MSET(IGeom)=NRESET-1 |
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ENDIF |
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! STORE THE CURRENT POINT: |
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IF (PRINT) WRITE(*,'(/,'' SPACE_GEDIIS_ALL 2 '')') |
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DO K=1,NCoord |
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NMK = NCoord*MSET(IGeom)+K ! MSET(IGeom) corresponds the mth iteration. |
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IF (PRINT) WRITE(*,*) 'K,NMK,MSET(',IGeom,'),NCoord',K,NMK,MSET(IGeom),NCoord !, &
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! SIZE(GeomSet(IGeom,:)), SIZE(GradSet(IGeom,:)),SIZE(Geom),SIZE(GRAD) |
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GeomSet(IGeom,NMK) = Geom(K) |
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GradSet(IGeom,NMK) = Grad(K) |
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END DO |
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MSET(IGeom)=MSET(IGeom)+1 |
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ESET(IGeom,MSET(IGeom))=HEAT |
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IF (PRINT) WRITE (*,*) "MSET(",IGeom,")=", MSET(IGeom)
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IF (PRINT) WRITE(*,'(/,'' END SPACE_GEDIIS_ALL '')') |
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END SUBROUTINE SPACE_GEDIIS_All |