1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE ERD__GENER_ERI_DERV_BATCH
+
+ ( IMAX,ZMAX,
+ NALPHA,NCOEFF,NCSUM,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL2,SHELL3,SHELL4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ DER1X,DER1Y,DER1Z,
+ DER2X,DER2Y,DER2Z,
+ DER3X,DER3Y,DER3Z,
+ DER4X,DER4Y,DER4Z,
+ ALPHA,CC,CCBEG,CCEND,
+ SPHERIC,
+ SCREEN,
+ ICORE,
+
+ NBATCH,
+ NFIRST,
+ ZCORE )
+
C------------------------------------------------------------------------
C OPERATION : ERD__GENER_ERI_DERV_BATCH
C MODULE : ELECTRON REPULSION INTEGRALS DIRECT
C MODULE-ID : ERD
C SUBROUTINES : ERD__DERV_CSGTO
C DESCRIPTION : Main operation that drives the calculation of a batch
C of derivated contracted electron repulsion integrals.
C
C
C Input (x = 1,2,3 and 4):
C
C IMAX,ZMAX = maximum integer,flp memory
C NALPHA = total # of exponents
C NCOEFF = total # of contraction coeffs
C NCSUM = total # of contractions
C NCGTOx = # of contractions for csh x
C NPGTOx = # of primitives per contraction
C for csh x
C SHELLx = the shell type for csh x
C Xy,Yy,Zy = the x,y,z-coordinates for centers
C y = 1,2,3 and 4
C DERyp = the order of differentiation on
C centers y = 1,2,3,4 with respect
C to the p = x,y,z coordinates
C ALPHA = primitive exponents for csh
C 1,2,3,4 in that order
C CC = contraction coefficient for csh
C 1,2,3,4 in that order, for each
C csh individually such that an
C (I,J) element corresponds to the
C I-th primitive and J-th contraction.
C CC(BEG)END = (lowest)highest nonzero primitive
C index for contractions for csh
C 1,2,3,4 in that order. They are
C different from (1)NPGTOx only for
C segmented contractions
C SPHERIC = is true, if spherical integrals
C are wanted, false if cartesian
C ones are wanted
C SCREEN = is true, if screening will be
C done at primitive integral level
C ICORE = integer scratch space
C ZCORE (part) = flp scratch space
C
C
C Output:
C
C NBATCH = # of derivative integrals in batch
C NFIRST = first address location inside the
C ZCORE array containing the first
C derivative integral
C ZCORE = full batch of contracted (12|34)
C derivative integrals over spherical
C or cartesian gaussians starting
C at ZCORE (NFIRST)
C
C
C
C !!! IMPORTANT !!!
C
C For performance tuning, please see the include file
C 'erd__tuning.inc'.
C
C
C AUTHOR : Norbert Flocke
C------------------------------------------------------------------------
C
C
C ...include files and declare variables.
C
C
IMPLICIT NONE
INCLUDE 'erd__ftable.inc'
INCLUDE 'erd__tuning.inc'
LOGICAL SCREEN
LOGICAL SPHERIC
INTEGER DER1X,DER2X,DER3X,DER4X
INTEGER DER1Y,DER2Y,DER3Y,DER4Y
INTEGER DER1Z,DER2Z,DER3Z,DER4Z
INTEGER IMAX,ZMAX
INTEGER NALPHA,NCOEFF,NCSUM
INTEGER NBATCH,NFIRST
INTEGER NCGTO1,NCGTO2,NCGTO3,NCGTO4
INTEGER NPGTO1,NPGTO2,NPGTO3,NPGTO4
INTEGER SHELL1,SHELL2,SHELL3,SHELL4
INTEGER CCBEG (1:NCSUM)
INTEGER CCEND (1:NCSUM)
INTEGER ICORE (1:IMAX)
DOUBLE PRECISION X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4
DOUBLE PRECISION ALPHA (1:NALPHA)
DOUBLE PRECISION CC (1:NCOEFF)
DOUBLE PRECISION ZCORE (1:ZMAX)
C
C
C------------------------------------------------------------------------
C
C
C ...call main routine.
C
C
CALL ERD__DERV_CSGTO
+
+ ( IMAX,ZMAX,
+ NALPHA,NCOEFF,NCSUM,
+ NCGTO1,NCGTO2,NCGTO3,NCGTO4,
+ NPGTO1,NPGTO2,NPGTO3,NPGTO4,
+ SHELL1,SHELL2,SHELL3,SHELL4,
+ X1,Y1,Z1,X2,Y2,Z2,X3,Y3,Z3,X4,Y4,Z4,
+ DER1X,DER1Y,DER1Z,
+ DER2X,DER2Y,DER2Z,
+ DER3X,DER3Y,DER3Z,
+ DER4X,DER4Y,DER4Z,
+ ALPHA,CC,CCBEG,CCEND,
+ FTABLE,MGRID,NGRID,TMAX,TSTEP,TVSTEP,
+ L1CACHE,TILE,NCTROW,
+ SPHERIC,SCREEN,
+ ICORE,
+
+ NBATCH,
+ NFIRST,
+ ZCORE )
+
+
C
C
C ...ready!
C
C
RETURN
END
|
