Argument Definitions (+ indicates altered content) REAL*8 +DERMU(NNI,*), +DERNU(NNI,*) REAL*8 +DZNU(*), E(*), F0(*), PSI(NNI,*) REAL*8 WGT1(*), WGT2(*), WK2(*), WK3(*) REAL*8 WK4(*), WK5(*)
Description * Copyright (C) 2005-2010 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. * * ### nuclder #### This subroutine calculates the derivative of the orbital density over z (along the internuclear distance) at (0,0,-R/2). At this point the derivative cannot be calculated in (\nu,\mu) variables since the denominators of the derivative expresion are zero though the derivative over z is finite at the point. The derivative has to be calculated for non -1 values of \nu and then extrapolated to \nu=-1.
Source file: nuclder.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
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 SQRT
External Functions and Subroutines Called REAL*8 FACTOR SUBROUTINE COPY, DIFFMU, DIFFNU, NUCLDER1 SUBROUTINE PREPDIFF1, PUTIN, PUTOUT, TDEN
Local Variables (+ indicates altered content) INTEGER +I, +I1BEG, +IB, +IMU INTEGER +INU, +IORB, +IPRT, +L1 INTEGER +M1, +N1, +NGORB, +NGPOT INTEGER +NMUT REAL*8 +DZMU(6), +EZ1, +FN, +FN1 REAL*8 +SHN1, +TDERZ, +TDERZORB1(60) REAL*8 +TDERZORB2(60), +TDERZORB3(60) REAL*8 +TDERZORB4(60)
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) ADDRESS3 INTEGER I1SI(60), I2SI(60) ADDRESS5 INTEGER I1MU(60) COMPATAB CHARACTER*8 BOND(60) COMPATAB INTEGER IORN(60) CONFIG INTEGER NORB CONSFP REAL*8 PII CONSINT INTEGER IONE DERIV3 REAL*8 EXEVEN(5) GRIDI INTEGER MXNMU, NNI GRIDR REAL*8 VETA1(1500) GRIDR REAL*8 VXI1(2500) HYDINI REAL*8 EZA1(60) INPUTD2 REAL*8 R ORBITI INTEGER MGX(9,60) SORWK INTEGER +ISYM
Argument Definitions (+ indicates altered content) INTEGER IORB REAL*8 +DERMU(NNI,*), +DERNU(NNI,*) REAL*8 +DZMU(6), +DZNU(5000), +PSI(NNI,*) REAL*8 WK2(*), WK3(*), WK4(*), WK5(*)
Description ===============================================================
Source file: nuclder.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 DIFFMU, DIFFNU, PUTIN, PUTOUT
Local Variables (+ indicates altered content) INTEGER +I, +I1BEG, +IMU, +INU INTEGER +IPRT, +NGORB, +NGPOT, +NMUT
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) ADDRESS3 INTEGER I1SI(60), I2SI(60) ADDRESS5 INTEGER I1MU(60) DERIV3 REAL*8 EXEVEN(5) GRIDI INTEGER NNI GRIDR REAL*8 VETA1(1500) GRIDR REAL*8 VXI1(2500) INPUTD2 REAL*8 R ORBITR REAL*8 OCC(60) SORWK INTEGER ISYM
Argument Definitions (+ indicates altered content) INTEGER IORB, +NGORB1 REAL*8 PSI(*), +WK2(*)
Description ### tden ### This routine initializes arrays used for differentiation needed in nuclder
Source file: nuclder.f
External Functions and Subroutines Called SUBROUTINE EXTINORG
Local Variables (+ indicates altered content) INTEGER +I, +IBORB1, +IORB1 REAL*8 +COO
Referenced Common Block Variables (+ indicates altered content) ADDRESS1 INTEGER I1B(60) ADDRESS3 INTEGER I1SI(60) ORBITR REAL*8 OCC(60)
Argument Definitions (+ indicates altered content) REAL*8 +PSI(NNI,*)
Description extinorg ###
Source file: nuclder.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
Local Variables (+ indicates altered content) INTEGER +I, +IPRT
Referenced Common Block Variables (+ indicates altered content) DERIV3 REAL*8 EXEVEN(5) GRIDI INTEGER NNI
Description ### prepdiff1 ### This routine initializes arrays used for differentiation needed in nuclder
Source file: nuclder.f
Local Variables (+ indicates altered content) INTEGER +I, +IB, +IE, +IG INTEGER +K REAL*8 +A1(9), +A2(9), +AA1(9), +AA2(9) REAL*8 +W1, +W2
Referenced Common Block Variables (+ indicates altered content) DERIV2 REAL*8 +DMU(9,2500) DERIV2 REAL*8 +DNI(9,1500) DERIV3 REAL*8 +DMU1(4,10) DERIV3 REAL*8 +DMU2(4,10) DERIV3 REAL*8 +DNI1(4), +DNI2(4) GRIDI INTEGER IEMU(10), NGRIDS GRIDI INTEGER NNI GRIDR REAL*8 HMU(10), HNI