Description Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus This subroutine initializes various constants and variables
Source file: init.f
External Functions and Subroutines Called SUBROUTINE SETCONST
Parameter Variables Used INTEGER MAXNO (MAXNO = 29999) INTEGER MAXORB (MAXORB = 20)
Local Variables (+ indicates altered content) INTEGER +I, +IM, +J, +K REAL*8 +CFGTOL, +SCFTOL
Referenced Common Block Variables (+ indicates altered content) COEFF REAL*8 +CA(4,4), +CB(5,5,5) DEBUG INTEGER +IDBG(100) PARAM1 REAL*8 +D0, +D1 PARAM1 REAL*8 +D10, +D12 PARAM1 REAL*8 +D16, +D2 PARAM1 REAL*8 +D3, +D30 PARAM1 REAL*8 +D4, +D5 PARAM1 REAL*8 +D6, +D8 WAVE REAL*8 +DPM(MAXORB) WAVE REAL*8 +E(MAXORB,MAXORB)
Description Copyright (C) 1978 Charlotte Froese Fisher Copyright (C) 2012 Jacek Kobus Initialize some data needed by QRHF (see also the x2dhf program)
Source file: blk-data.inc
Parameter Variables Used INTEGER MAXNO (MAXNO = 29999) INTEGER MAXORB (MAXORB = 20)
Referenced Common Block Variables (+ indicates altered content) CONST REAL*8 +EIGHT, +FIVE CONST REAL*8 +FOUR, +HALF CONST REAL*8 +ONE, +SEVEN CONST REAL*8 +SIX, +TEN CONST REAL*8 +TENTH, +THREE CONST REAL*8 +TWO, +ZERO PARAM0 INTEGER +IONE PERTAB CHARACTER*2 +ELEMENT(0:100) PERTAB REAL*8 +AINFCM, +ALPHAOPT(0:100) PERTAB REAL*8 +ATWEIGHT(0:100) PERTAB REAL*8 +AU2DEBYE, +BOHR2ANG