ADAS Subroutine adwlpol
SUBROUTINE ADWLPOL(Z0,NLQS,NSHELL,NA,LA,EA,QDA,ALFAA,JSN,JEALFA, &ACC,XMAX,H,LAM,IREPT,IEXT,ANS,OPEN17) IMPLICIT REAL*8(A-H,O-Z) C----------------------------------------------------------------------- C VERSION OF DWLPOL FOR USE BY ADASRRC. IT AVOIDS ALFA SEARCH FOR FREE C WAVE FUNCTIONS BY USING SAME SCREENING PARAMETERS AS BOUND STATE C ************** H.P. SUMMERS, JET 30 JUNE 1992 ********************* C C PURPOSE: EVALUATES LAM-POLE RADIAL MATRIX ELEMENTS USING DISTORTED C WAVES C C BOUND-BOUND, BOUND-FREE AND FREE-FREE CASES ARE HANDLED. THE C DISTORTED WAVES ARE IN A JUCYS OR SLATER TYPE POTENTIAL. C ************** H.P. SUMMERS, JET 24 APRIL 1985 ********************* C INPUT C Z0=NUCLEAR CHARGE (+VE) C NLQS(I)=N,L,IQ FOR EACH SCREENING SHELL I=1 TO NSHELL C NSHELL=NUMBER OF SCREENING SHELLS C NA(1),NA(2)=INITIAL AND FINAL STATE PRINCIPAL QUANTUM NUMBERS. C SET TO ZERO FOR FREE STATES C LA(1),LA(2)=INITIAL AND FINAL STATE ORBITAL QUANTUM NUMBERS. C EA(1),EA(2)=ENERGIES(RYD) OF INITIAL AND FINAL STATES C SET <0 FOR BOUND STATES, SET >0 FOR FREE STATES. C QDA(1),QDA(2)=QUANTUM DEFECTS FOR INITIAL AND FINAL STATES. C EXTRAPOLATED QUANTUM DEFECT USED FOR FREE STATE C ALFAA(1,I),ALFAA(2,I)=SCREENING PARAMETERS FOR INITIAL AND FINAL C STATES FOR EACH SHELL I=1 TO NSHELL. C JSN=-1 JUCYS POTENTIAL C =0 SLATER POTENTIAL C JEALFA=0 SEARCH FOR ENERGIES GIVEN POTENTIAL (NO EFFECT FOR C FREE STATES) C =1 SEARCH FOR ALFAA PARAMETERS FOR POTENTIAL GIVEN ENERGIES C AND QUANTUM DEFECTS. C ACC=SEARCH ACCURACY SETTING C XMAX=RANGE FOR NUMERICAL WAVE FUNCTION GENERATION AND STORAGE C H=STEP INTERVAL FOR NUMERICAL WAVE FUNCTION STORAGE C LAM=MULTIPOLE (FOR RADIAL INTEGRAL <X**LAM>) C IREPT=0 FULL WAVE FUNCTION DETERMINATION C =1 REPETITION WITH SAME WAVE FUNCTIONS AS IN PREVIOUS CASE C =2 USE SAME BOUND WAVE FUNCTIONS AS IN PREVIOUS CASE, C USE FREE WAVE FUNCTIONS IN SAME POTENTIAL AS IN PREVIOUS C BUT WITH POSSIBLY DIFFERENT ENERGIES. C IEXT=0 NORMAL OPERATION WITH INTERNALLY GENERATED WAVE FUNCTIONS C =1 USE EXTERNAL WAVE FUNCTIONS SUPPLIED IN FUNCTION C GEXT(X,N,L) WITH N AND L SPECIFYING ORBITAL. C OPEN17 = FLAG WHETHER UNIT 17 IS OPENED OR NOT C OUTPUT C ANS=RADIAL INTEGRAL (AT. UNITS) C C C UPDATE: HP SUMMERS 16/06/95 ALTER DEFINIAITON OF NLQS AS C 1000*N+100*L+IQ TO AVOID PROBLEM WHEN\ C NUMBER OF EQUIVALENT ELECTRONS IS 10. C UNIX-IDL PORT: 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: 19-08-96 C MODIFIED: WILLIAM OSBORN C - COMMENTED-OUT DIAGNOSTIC OUTPUT. C - ADDED OPEN17 PARAMETER. C C VERSION: 1.3 DATE: 23-08-96 C MODIFIED: WILLIAM OSBORN C - CORRECTED OUTPUT TO STREAM 17 C C VERSION: 1.4 DATE: 19-12-01 C MODIFIED: Martin O'Mullane C - Removed junk from > column 72. C C VERSION: 1.5 DATE: 16-05-07 C MODIFIED: Allan Whiteford C - Modified comments as part of subroutine documentation C procedure. C----------------------------------------------------------------------- INTEGER IEXT, IREPT, JEALFA, JSN INTEGER LA(2), LAM, NA(2) INTEGER NLQS(10), NSHELL LOGICAL OPEN17 REAL*8 ACC, ALFAA(2,10), ANS, EA(2) REAL*8 H, QDA(2), XMAX, Z0