Computational Chemistry -- fpppp #2a

• Determine which variables are private, which are shared

• Declare them in shared and private lists

• Use tools to help --

  • Directive compiler, Guide
  • Debugger, Assure

SUBROUTINE TWLDRV(..., VEE,FXYZ, ...)

C BEGIN LOOPS OVER SHELLS

!$omp PARALLEL

!$omp& shared(VEE, ... ,FXYZ)

!$omp& shared(<about 80 shared>)

!$omp& private(<about 180 private>)

!$omp& private(VEE_LOCAL, ...)

VEE_LOCAL = 0

!$omp do schedule(dynamic, 1)

DO 1001 ISHELL=NSHELL,1,-1

FQ4 = 0

. . . <about 1000 lines of code> . . .

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