ADAS Subroutine gext
FUNCTION GEXT(X,N,L) IMPLICIT REAL*8(A-H,O-Z) C C PURPOSE: PRODUCES ONE ELECTRON ORBITALS FROM SPECIFIED C FUNCTIONAL FORMS C C FOR USE IN DWBES, RDWBES,DWDIP WITH EXTERNAL OPTION IEXT=1 C ____________________________________________________________________ C HIBBERT (CIV3 PROGRAM) ORBITALS FOR OII 24/4/85 C ____________________________________________________________________ C INDEXING OF WAVE FUNCTIONS BY I=(N*(N-1))/2+L+1 C UNIX-IDL PORT: C C----------------------------------------------------------------------- C AUTHOR: WILLIAM OSBORN (TESSELLA SUPPORT SERVICES PLC) C C DATE: 4TH JULY 1996 C C VERSION: 1.1 DATE: 04-07-96 C MODIFIED: WILLIAM OSBORN C - FIRST VERSION. C C VERSION: 1.2 DATE: 20-07-07 C MODIFIED: Allan Whiteford C - Small modification to comments to allow for C automatic documentation preparation. C----------------------------------------------------------------------- C I=(N*(N-1))/2+L+1 GO TO (1,2,3,4,5,6),I 1 GEXT=X*(38.1978304D0*DEXP(-7.4780300*X)+4.9817906D0*DEXP(-12.6307 &000D0*X))+X*X*(0.0928714D0*DEXP(-3.1009000D0*X)+2.1368144D0*DEXP(- &6.3727700D0*X)-0.0087901D0*DEXP(-2.0732300D0*X)) RETURN 2 GEXT=X*(-9.6934267D0*DEXP(-7.4780300D0*X)-0.5036558D0*DEXP(-12.63 &07000D0*X))+X*X*(9.2494101D0*DEXP(-3.1009000D0*X)-11.2771775D0*DEX &P(-6.3727700D0*X)+4.5358980D0*DEXP(-2.0732300D0*X)) RETURN 3 GEXT=X*X*(4.5603425D0*DEXP(-2.2378000D0*X)+7.9197229D0*DEXP(-3.82 &44700D0*X)+1.1697093D0*DEXP(-1.6770200D0*X)+2.6575680D0*DEXP(-8.58 &10500D0*X)) RETURN 4 GEXT=X*(3.7467103D0*DEXP(-6.4449722D0*X))+X*X*(-5.0254465D0*DEXP( &-2.4960885D0*X))+X*X*X*(0.5162317D0*DEXP(-1.0396983D0*X)) RETURN 5 GEXT=X*X*(4.0687494D0*DEXP(-2.6750348D0*X))+X*X*X*(-0.2285374D0*D &EXP(-0.8361112D0*X)) RETURN 6 GEXT=X*X*X*(0.1289291D0*DEXP(-0.7128119D0*X)) RETURN END INTEGER L, N REAL*8 X