Description * Copyright (C) 1996 Leif Laaksonen, Dage Sundholm * Copyright (C) 1996-2010 Jacek Kobus* * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License version 2 as * published by the Free Software Foundation. * * ### x2dhf ### This is the main routine of the 2DHF program. Dimensions of working arrays have to be defined either statically or dynamically, i.e. based on input data (see prep_src).
Source file: x2dhf.f
I/O Operations: Unit ID Unit No Access Form Operation * SEQ FMTD W Operation codes A=rewind,B=backspace,C=close,E=endfile I=inquire,O=open,R=read,W=write
External Functions and Subroutines Called SUBROUTINE DOSCF, GETDATETIME, INITARRAYS SUBROUTINE INITORBPOT, INPUTDATA, MEMALLOC SUBROUTINE MEMDEALLOC, PREPSCF, PRINTBANNER SUBROUTINE PRINTCASE, PRINTRESULTS, SEPARATOR SUBROUTINE SETDEFAULTS, SETPRECISION SUBROUTINE ZEROARRAYS
Local Variables (+ indicates altered content) INTEGER CW_COUL_ADD(1), CW_EXCH_ADD(1) INTEGER CW_ORB_ADD(1), CW_SCTCH_ADD(1) INTEGER CW_SOR_ADD(1), CW_SUPPL_ADD(1) INTEGER +I, +I4, +I8, MU INTEGER +MU8, +NGRID, +NGRID8, NI INTEGER +NI8, NONS, OFFSET1, OFFSET2 INTEGER OFFSET3, OFFSET4, OFFSET5, OFFSET6 INTEGER +SIZE
Referenced Equivalenced Variables (+ indicates altered content) EQUIV CHARACTER*80 +DATETIME COMMON /INPUTD1/ CHARACTER +STR() Local Var
Referenced Common Block Variables (+ indicates altered content) COMPATAB INTEGER NO DIMES INTEGER +LEXCHRECL DIMES INTEGER MAXGRIDS INPUTD1 CHARACTER*80 +DATETIME, +DTSTART INPUTD1 INTEGER IFORM, IMETHOD IOCHAN INTEGER LENGTHFP LENGTHS INTEGER +LENGTH1, +LENGTH2 LENGTHS INTEGER +LENGTH3, +LENGTH4 LENGTHS INTEGER +LENGTH5, +LENGTH6 LENGTHS INTEGER +NSCTCH, +NSUPPL SCFI INTEGER +NEXT
Description * Copyright (C) 1996 Leif Laaksonen, Dage Sundholm * Copyright (C) 1996-2010 Jacek Kobus* * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License version 2 as * published by the Free Software Foundation. * * ### blk_data.inc ### Initialize some data needed by 2DHF
Source file: blk-data.inc
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 +EIGHT, +FIVE CONSFP REAL*8 +FOUR, +HALF CONSFP REAL*8 +ONE, +SEVEN CONSFP REAL*8 +SIX, +TEN CONSFP REAL*8 +TENTH, +THREE CONSFP REAL*8 +TWO, +ZERO CONSINT INTEGER +IFOUR, +IONE CONSINT INTEGER +ITHREE, +ITWO CONSINT INTEGER +IZERO DIMES INTEGER +MAXGRIDS, +MAXMPOLE DIMES INTEGER +MAXMU, +MAXNI DIMES INTEGER +MAXORB GAUSS20 INTEGER +MAXNPBASIS INPUTD1 CHARACTER*10 +FORMFP128 INPUTD1 CHARACTER*10 +FORMFP64, +FORMINT IOCHAN INTEGER +IINP11, +IINP12 IOCHAN INTEGER +IINP13, +IINP14 IOCHAN INTEGER +IINP5, +IOUT21 IOCHAN INTEGER +IOUT22, +IOUT23 IOCHAN INTEGER +IOUT24, +IOUT6 PERTAB CHARACTER*2 +ELEMENT(0:100) PERTAB REAL*8 +AINFCM, +ALPHAOPT(0:100) PERTAB REAL*8 +ATWEIGHT(0:100) PERTAB REAL*8 +AU2DEBYE, +BOHR2ANG PERTAB REAL*8 +DGSZ(0:103)