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
|
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.
C
Subroutine built_cmp2zmat(Natoms, Iordgp)
C
implicit none
include 'machine_types.h'
C
Character*4 CMPPGP
integer Natoms, Iordgp
integer Norbits, Ncen
integer i
integer itype, L
Integer NCenW1(Natoms), NCenW2(Natoms), CenMap(Natoms)
Double precision Coord1(3, Natoms), Coord2(3, IOrdGp)
Call GetCRec(10, 'JOBARC', 'COMPPTGP', 4, CMPPGP)
Call igetrec(10, 'JOBARC', 'COMPNORB', 1, NOrbits)
if (Norbits .gt. Natoms) then
print *,'Error: COMPPOPV has ',norbits,' entries in GETREC,',
* ' should be less than natoms = ',natoms
call abort_job()
endif
Call igetrec(10 , 'JOBARC', 'COMPPOPV', NOrbits, NCenW1)
Call igetrec(0 , 'JOBARC', 'COMPMEMB', NCen, NCenW2)
if (Ncen .gt. Natoms) then
print *,'Error: COMPMEMB has ',ncen,' entries in GETREC,',
* ' should be less than natoms = ',natoms
call abort_job()
endif
Call igetrec(10 , 'JOBARC', 'COMPMEMB', NCen, NCenW2)
L = 3 * NCen
Call dgetrec( -1, 'JOBARC', 'COORD ', L, Coord1)
if (CMPPGP(1:3) .eq. 'D2 ')
* CALL igetrec(20,'JOBARC','D2TYPXYZ',1,ITYPE)
C
Call Remapx(CMPPGP, IORDGP, NCen, NOrbits, Coord1, Coord2,
& NCenW2, NCenW1, CenMap, itype)
c
Call iputrec( 20, 'JOBARC', 'MAP2ZMAT', NCen, CenMap)
Return
ENd
|
