root / src / Energy_GEDIIS.f90 @ 2
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SUBROUTINE Energy_GEDIIS(MRESET,MSET,ci,GeomSet,GradSet,ESET,NCoord,ER_star) |
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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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INTEGER(KINT) :: MRESET, MSET, NCoord |
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REAL(KREAL) :: ci(MRESET), GeomSet(MRESET*NCoord), GradSet(MRESET*NCoord), ESET(MRESET) |
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REAL(KREAL) :: ER_star, tmp |
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INTEGER(KINT) :: I, J, IX, JX, INV, JNV, KX |
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LOGICAL PRINT |
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PRINT=.FALSE. |
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IF (PRINT) WRITE(*,'(/,'' BEGIN Energy_GEDIIS '')') |
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ER_star=0.D0 |
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INV=-NCoord |
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DO IX=1,MSET |
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INV=INV+NCoord |
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JNV=-NCoord |
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DO JX=1,MSET |
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JNV=JNV+NCoord |
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tmp=0.D0 |
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DO KX=1, NCoord |
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tmp = tmp + (((GradSet(INV+KX)-GradSet(JNV+KX))*(GeomSet(INV+KX)-GeomSet(JNV+KX)))/2.D0) |
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END DO |
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ER_star = ER_star + ci(IX)*ci(JX)*tmp |
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END DO |
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END DO |
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DO I=1, MSET |
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ER_star = ER_star + (ci(I)*ESET(I)) |
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END DO |
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IF (PRINT) WRITE(*,'(/,'' END Energy_GEDIIS '',/)') |
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END SUBROUTINE Energy_GEDIIS |