1      SUBROUTINE wdm_pp_mo_b_b_a(d_d2,d_i0,d_v2,k_d2_offset,k_i0_offset,
2     &k_v2_offset)
3C     $Id$
4C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
5C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
6C     i0 ( p1 p2 )_vd + = -1/4 * Sum ( h4 h3 p5 ) * d ( p1 p5 h3 h4 )_d * v ( h3 h4 p2 p5 )_v
7      IMPLICIT NONE
8#include "global.fh"
9#include "mafdecls.fh"
10#include "util.fh"
11#include "errquit.fh"
12#include "tce.fh"
13      INTEGER d_i0
14      INTEGER k_i0_offset
15      INTEGER d_d2
16      INTEGER k_d2_offset
17      INTEGER d_v2
18      INTEGER k_v2_offset
19      CALL wdm_pp_mo_b_b_a_1(d_d2,k_d2_offset,d_v2,k_v2_offset,d_i0,k_i0
20     &_offset)
21      RETURN
22      END
23      SUBROUTINE wdm_pp_mo_b_b_a_1(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c
24     &_offset)
25C     $Id$
26C     This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
27C     Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
28C     i0 ( p1 p2 )_vd + = -1/4 * Sum ( h4 h3 p5 ) * d ( p1 p5 h3 h4 )_d * v ( h3 h4 p2 p5 )_v
29      IMPLICIT NONE
30#include "global.fh"
31#include "mafdecls.fh"
32#include "sym.fh"
33#include "errquit.fh"
34#include "tce.fh"
35      INTEGER d_a
36      INTEGER k_a_offset
37      INTEGER d_b
38      INTEGER k_b_offset
39      INTEGER d_c
40      INTEGER k_c_offset
41      INTEGER nxtask
42      INTEGER next
43      INTEGER nprocs
44      INTEGER count
45      INTEGER p1b
46      INTEGER p2b
47      INTEGER dimc
48      INTEGER l_c_sort
49      INTEGER k_c_sort
50      INTEGER p5b
51      INTEGER h3b
52      INTEGER h4b
53      INTEGER p1b_1
54      INTEGER p5b_1
55      INTEGER h3b_1
56      INTEGER h4b_1
57      INTEGER h3b_2
58      INTEGER h4b_2
59      INTEGER p2b_2
60      INTEGER p5b_2
61      INTEGER dim_common
62      INTEGER dima_sort
63      INTEGER dima
64      INTEGER dimb_sort
65      INTEGER dimb
66      INTEGER l_a_sort
67      INTEGER k_a_sort
68      INTEGER l_a
69      INTEGER k_a
70      INTEGER l_b_sort
71      INTEGER k_b_sort
72      INTEGER l_b
73      INTEGER k_b
74      INTEGER nsubh(2)
75      INTEGER isubh
76      INTEGER l_c
77      INTEGER k_c
78      DOUBLE PRECISION FACTORIAL
79      EXTERNAL nxtask
80      EXTERNAL FACTORIAL
81      nprocs = GA_NNODES()
82      count = 0
83      irrep_d=0
84      next = nxtask(nprocs,1)
85      DO p1b = noab+1,noab+nvab
86      DO p2b = noab+1,noab+nvab
87      IF (next.eq.count) THEN
88      IF ((.not.restricted).or.(int_mb(k_spin+p1b-1)+int_mb(k_spin+p2b-1
89     &).ne.4)) THEN
90      IF (int_mb(k_spin+p1b-1) .eq. int_mb(k_spin+p2b-1)) THEN
91      IF (ieor(int_mb(k_sym+p1b-1),int_mb(k_sym+p2b-1)) .eq. ieor(irrep_
92     &v,irrep_d)) THEN
93      dimc = int_mb(k_range+p1b-1) * int_mb(k_range+p2b-1)
94      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c_sort,k_c_sort)) CALL
95     & ERRQUIT('wdm_pp_mo_b_b_a_1',0,MA_ERR)
96      CALL DFILL(dimc,0.0d0,dbl_mb(k_c_sort),1)
97      DO p5b = noab+1,noab+nvab
98      DO h3b = 1,noab
99      DO h4b = h3b,noab
100      IF (int_mb(k_spin+p1b-1)+int_mb(k_spin+p5b-1) .eq. int_mb(k_spin+h
101     &3b-1)+int_mb(k_spin+h4b-1)) THEN
102      IF (ieor(int_mb(k_sym+p1b-1),ieor(int_mb(k_sym+p5b-1),ieor(int_mb(
103     &k_sym+h3b-1),int_mb(k_sym+h4b-1)))) .eq. irrep_d) THEN
104      CALL TCE_RESTRICTED_4(p1b,p5b,h3b,h4b,p1b_1,p5b_1,h3b_1,h4b_1)
105      CALL TCE_RESTRICTED_4(h3b,h4b,p2b,p5b,h3b_2,h4b_2,p2b_2,p5b_2)
106      dim_common = int_mb(k_range+p5b-1) * int_mb(k_range+h3b-1) * int_m
107     &b(k_range+h4b-1)
108      dima_sort = int_mb(k_range+p1b-1)
109      dima = dim_common * dima_sort
110      dimb_sort = int_mb(k_range+p2b-1)
111      dimb = dim_common * dimb_sort
112      IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
113      IF (.not.MA_PUSH_GET(mt_dbl,dima,'noname',l_a_sort,k_a_sort)) CALL
114     & ERRQUIT('wdm_pp_mo_b_b_a_1',1,MA_ERR)
115      IF (.not.MA_PUSH_GET(mt_dbl,dima,'noname',l_a,k_a)) CALL ERRQUIT('
116     &wdm_pp_mo_b_b_a_1',2,MA_ERR)
117      IF ((p5b .lt. p1b)) THEN
118c      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1
119c     & - 1 + (noab+nvab) * (h3b_1 - 1 + (noab+nvab) * (p1b_1 - 1 + (noab
120c     &+nvab) * (p5b_1 - 1)))))
121      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1
122     & - 1 + (noab) * (h3b_1 - 1 + (noab) * (p1b_1 - noab-1 + (
123     & nvab) * (p5b_1 - noab-1)))))
124c
125      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_a_sort),int_mb(k_range+p5b-1)
126     &,int_mb(k_range+p1b-1),int_mb(k_range+h3b-1),int_mb(k_range+h4b-1)
127     &,2,4,3,1,-1.0d0)
128      END IF
129      IF ((p1b .le. p5b)) THEN
130c      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1
131c     & - 1 + (noab+nvab) * (h3b_1 - 1 + (noab+nvab) * (p5b_1 - 1 + (noab
132c     &+nvab) * (p1b_1 - 1)))))
133c
134      CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1
135     & - 1 + (noab) * (h3b_1 - 1 + (noab) * (p5b_1 - noab-1 + (
136     & nvab) * (p1b_1 - noab-1)))))
137c
138      CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_a_sort),int_mb(k_range+p1b-1)
139     &,int_mb(k_range+p5b-1),int_mb(k_range+h3b-1),int_mb(k_range+h4b-1)
140     &,1,4,3,2,1.0d0)
141      END IF
142      IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',3,MA_
143     &ERR)
144      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b_sort,k_b_sort)) CALL
145     & ERRQUIT('wdm_pp_mo_b_b_a_1',4,MA_ERR)
146      IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b,k_b)) CALL ERRQUIT('
147     &wdm_pp_mo_b_b_a_1',5,MA_ERR)
148      IF ((p5b .lt. p2b)) THEN
149      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p2b_2
150     & - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (h4b_2 - 1 + (noab
151     &+nvab) * (h3b_2 - 1)))))
152      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_b_sort),int_mb(k_range+h3b-1)
153     &,int_mb(k_range+h4b-1),int_mb(k_range+p5b-1),int_mb(k_range+p2b-1)
154     &,4,2,1,3,-1.0d0)
155      END IF
156      IF ((p2b .le. p5b)) THEN
157      CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p5b_2
158     & - 1 + (noab+nvab) * (p2b_2 - 1 + (noab+nvab) * (h4b_2 - 1 + (noab
159     &+nvab) * (h3b_2 - 1)))))
160      CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_b_sort),int_mb(k_range+h3b-1)
161     &,int_mb(k_range+h4b-1),int_mb(k_range+p2b-1),int_mb(k_range+p5b-1)
162     &,3,2,1,4,1.0d0)
163      END IF
164      IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',6,MA_
165     &ERR)
166      nsubh(1) = 1
167      nsubh(2) = 1
168      isubh = 1
169      IF (h3b .eq. h4b) THEN
170      nsubh(isubh) = nsubh(isubh) + 1
171      ELSE
172      isubh = isubh + 1
173      END IF
174      CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL(
175     &nsubh(1))/FACTORIAL(nsubh(2)),dbl_mb(k_a_sort),dim_common,dbl_mb(k
176     &_b_sort),dim_common,1.0d0,dbl_mb(k_c_sort),dima_sort)
177      IF (.not.MA_POP_STACK(l_b_sort)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',
178     &7,MA_ERR)
179      IF (.not.MA_POP_STACK(l_a_sort)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',
180     &8,MA_ERR)
181      END IF
182      END IF
183      END IF
184      END DO
185      END DO
186      END DO
187      IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c,k_c)) CALL ERRQUIT('
188     &wdm_pp_mo_b_b_a_1',9,MA_ERR)
189      CALL TCE_SORT_2(dbl_mb(k_c_sort),dbl_mb(k_c),int_mb(k_range+p2b-1)
190     &,int_mb(k_range+p1b-1),2,1,-1.0d0/4.0d0)
191      CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),(p2b -
192     & noab - 1 + nvab * (p1b - noab - 1)))
193      IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',10,MA
194     &_ERR)
195      IF (.not.MA_POP_STACK(l_c_sort)) CALL ERRQUIT('wdm_pp_mo_b_b_a_1',
196     &11,MA_ERR)
197      END IF
198      END IF
199      END IF
200      next = nxtask(nprocs,1)
201      END IF
202      count = count + 1
203      END DO
204      END DO
205      next = nxtask(-nprocs,1)
206      call GA_SYNC()
207      RETURN
208      END
209