root / src / Space_GEDIIS_all.f90 @ 1
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| 1 | 1 | equemene | ! SPACE_GEDIIS SIMPLY LOADS THE CURRENT VALUES OF Geom AND Grad INTO THE ARRAYS GeomSet AND GradSet |
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| 2 | 1 | equemene | |
| 3 | 1 | equemene | SUBROUTINE SPACE_GEDIIS_All(NGeomF,IGeom,MRESET,MSET,Geom,Grad,HEAT,NCoord,GeomSet,GradSet,ESET,FRST) |
| 4 | 1 | equemene | |
| 5 | 1 | equemene | IMPLICIT NONE |
| 6 | 1 | equemene | integer, parameter :: KINT = kind(1) |
| 7 | 1 | equemene | integer, parameter :: KREAL = kind(1.0d0) |
| 8 | 1 | equemene | |
| 9 | 1 | equemene | ! MSET=mth iteration, MRESET=Maximum no. of iterations. |
| 10 | 1 | equemene | INTEGER(KINT) :: NCoord, MRESET, MSET(NGeomF), NGeomF, IGeom |
| 11 | 1 | equemene | ! Geom=geometry with NCoord coordinates. GRAD=gradients. |
| 12 | 1 | equemene | REAL(KREAL) :: Geom(NCoord), Grad(NCoord) |
| 13 | 1 | equemene | REAL(KREAL) :: Heat |
| 14 | 1 | equemene | LOGICAL :: FRST(NGeomF), Print=.FALSE. |
| 15 | 1 | equemene | ! GeomSet, GradSet : a long array to store. |
| 16 | 1 | equemene | REAL(KREAL) :: GeomSet(NGeomF,MRESET*NCoord), GradSet(NGeomF,MRESET*NCoord), ESET(NGeomF,MRESET) |
| 17 | 1 | equemene | ! Geom and GRAD for all iterations. |
| 18 | 1 | equemene | |
| 19 | 1 | equemene | INTEGER(KINT) :: I,J,K,NMK,MI,NI |
| 20 | 1 | equemene | INTEGER(KINT), SAVE :: NRESET |
| 21 | 1 | equemene | |
| 22 | 1 | equemene | ! UPDATE PARAMETER AND GRADIENT SUBSPACE: |
| 23 | 1 | equemene | IF (PRINT) WRITE(*,'(/,'' BEGIN SPACE_GEDIIS_ALL '')') |
| 24 | 1 | equemene | IF(FRST(IGeom))THEN |
| 25 | 1 | equemene | ! Print *, 'Inside FRST(',IGeom,')=', FRST(IGeom)
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| 26 | 1 | equemene | NRESET=MIN(NCoord/2,MRESET) |
| 27 | 1 | equemene | IF (NCoord .LT. 5 ) THEN ! This condition is imposed for small NCoord, |
| 28 | 1 | equemene | ! particularly if NCoord is equal to 2 or 3. |
| 29 | 1 | equemene | NRESET = NCoord-1 |
| 30 | 1 | equemene | END IF |
| 31 | 1 | equemene | FRST(IGeom)=.FALSE. |
| 32 | 1 | equemene | MSET(IGeom)=0 |
| 33 | 1 | equemene | ENDIF |
| 34 | 1 | equemene | |
| 35 | 1 | equemene | IF (PRINT) WRITE(*,'(/,'' SPACE_GEDIIS_ALL 1 '')') |
| 36 | 1 | equemene | ! purging the very first Geom and GRAD. |
| 37 | 1 | equemene | if (print) WRITE(*,*) "DBG SPACE_GEDIIS MSET, NRESET", MSET,NRESET |
| 38 | 1 | equemene | IF (MSET(IGeom) .EQ. NRESET) THEN |
| 39 | 1 | equemene | DO I=1,MSET(IGeom)-1 |
| 40 | 1 | equemene | MI = NCoord*(I-1) |
| 41 | 1 | equemene | NI = NCoord*I |
| 42 | 1 | equemene | ESET(IGeom,I)=ESET(IGeom,I+1) |
| 43 | 1 | equemene | DO K=1,NCoord |
| 44 | 1 | equemene | GeomSet(IGeom,MI+K) = GeomSet(IGeom,NI+K) |
| 45 | 1 | equemene | GradSet(IGeom,MI+K) = GradSet(IGeom,NI+K) |
| 46 | 1 | equemene | END DO |
| 47 | 1 | equemene | END DO |
| 48 | 1 | equemene | MSET(IGeom)=NRESET-1 |
| 49 | 1 | equemene | ENDIF |
| 50 | 1 | equemene | |
| 51 | 1 | equemene | ! STORE THE CURRENT POINT: |
| 52 | 1 | equemene | IF (PRINT) WRITE(*,'(/,'' SPACE_GEDIIS_ALL 2 '')') |
| 53 | 1 | equemene | DO K=1,NCoord |
| 54 | 1 | equemene | NMK = NCoord*MSET(IGeom)+K ! MSET(IGeom) corresponds the mth iteration. |
| 55 | 1 | equemene | IF (PRINT) WRITE(*,*) 'K,NMK,MSET(',IGeom,'),NCoord',K,NMK,MSET(IGeom),NCoord !, &
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| 56 | 1 | equemene | ! SIZE(GeomSet(IGeom,:)), SIZE(GradSet(IGeom,:)),SIZE(Geom),SIZE(GRAD) |
| 57 | 1 | equemene | GeomSet(IGeom,NMK) = Geom(K) |
| 58 | 1 | equemene | GradSet(IGeom,NMK) = Grad(K) |
| 59 | 1 | equemene | END DO |
| 60 | 1 | equemene | |
| 61 | 1 | equemene | MSET(IGeom)=MSET(IGeom)+1 |
| 62 | 1 | equemene | ESET(IGeom,MSET(IGeom))=HEAT |
| 63 | 1 | equemene | |
| 64 | 1 | equemene | IF (PRINT) WRITE (*,*) "MSET(",IGeom,")=", MSET(IGeom)
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| 65 | 1 | equemene | IF (PRINT) WRITE(*,'(/,'' END SPACE_GEDIIS_ALL '')') |
| 66 | 1 | equemene | |
| 67 | 1 | equemene | END SUBROUTINE SPACE_GEDIIS_All |