1 SUBROUTINE alpha_2_3_5(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offse 2 &t) 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 i1 ( p7 h8 )_vtrbtra + = -1/2 * Sum ( h3 h4 p2 ) * tra ( p2 p7 h3 h4 )_tra * i2 ( h3 h4 h8 p2 )_vtrb 7 IMPLICIT NONE 8#include "global.fh" 9#include "mafdecls.fh" 10#include "sym.fh" 11#include "errquit.fh" 12#include "tce.fh" 13 INTEGER d_a 14 INTEGER k_a_offset 15 INTEGER d_b 16 INTEGER k_b_offset 17 INTEGER d_c 18 INTEGER k_c_offset 19 INTEGER NXTASK 20 INTEGER next 21 INTEGER nprocs 22 INTEGER count 23 INTEGER p7b 24 INTEGER h8b 25 INTEGER dimc 26 INTEGER l_c_sort 27 INTEGER k_c_sort 28 INTEGER p2b 29 INTEGER h3b 30 INTEGER h4b 31 INTEGER p7b_1 32 INTEGER p2b_1 33 INTEGER h3b_1 34 INTEGER h4b_1 35 INTEGER h3b_2 36 INTEGER h4b_2 37 INTEGER h8b_2 38 INTEGER p2b_2 39 INTEGER dim_common 40 INTEGER dima_sort 41 INTEGER dima 42 INTEGER dimb_sort 43 INTEGER dimb 44 INTEGER l_a_sort 45 INTEGER k_a_sort 46 INTEGER l_a 47 INTEGER k_a 48 INTEGER l_b_sort 49 INTEGER k_b_sort 50 INTEGER l_b 51 INTEGER k_b 52 INTEGER nsubh(2) 53 INTEGER isubh 54 INTEGER l_c 55 INTEGER k_c 56 DOUBLE PRECISION FACTORIAL 57 EXTERNAL NXTASK 58 EXTERNAL FACTORIAL 59 nprocs = GA_NNODES() 60 count = 0 61 next = NXTASK(nprocs,1) 62 DO p7b = noab+1,noab+nvab 63 DO h8b = 1,noab 64 IF (next.eq.count) THEN 65 IF ((.not.restricted).or.(int_mb(k_spin+p7b-1)+int_mb(k_spin+h8b-1 66 &).ne.4)) THEN 67 IF (int_mb(k_spin+p7b-1) .eq. int_mb(k_spin+h8b-1)) THEN 68 IF (ieor(int_mb(k_sym+p7b-1),int_mb(k_sym+h8b-1)) .eq. ieor(irrep_ 69 &v,ieor(irrep_trb,irrep_tra))) THEN 70 dimc = int_mb(k_range+p7b-1) * int_mb(k_range+h8b-1) 71 IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c_sort,k_c_sort)) CALL 72 & ERRQUIT('alpha_2_3_5',0,MA_ERR) 73 CALL DFILL(dimc,0.0d0,dbl_mb(k_c_sort),1) 74 DO p2b = noab+1,noab+nvab 75 DO h3b = 1,noab 76 DO h4b = h3b,noab 77 IF (int_mb(k_spin+p7b-1)+int_mb(k_spin+p2b-1) .eq. int_mb(k_spin+h 78 &3b-1)+int_mb(k_spin+h4b-1)) THEN 79 IF (ieor(int_mb(k_sym+p7b-1),ieor(int_mb(k_sym+p2b-1),ieor(int_mb( 80 &k_sym+h3b-1),int_mb(k_sym+h4b-1)))) .eq. irrep_tra) THEN 81 CALL TCE_RESTRICTED_4(p7b,p2b,h3b,h4b,p7b_1,p2b_1,h3b_1,h4b_1) 82 CALL TCE_RESTRICTED_4(h3b,h4b,h8b,p2b,h3b_2,h4b_2,h8b_2,p2b_2) 83 dim_common = int_mb(k_range+p2b-1) * int_mb(k_range+h3b-1) * int_m 84 &b(k_range+h4b-1) 85 dima_sort = int_mb(k_range+p7b-1) 86 dima = dim_common * dima_sort 87 dimb_sort = int_mb(k_range+h8b-1) 88 dimb = dim_common * dimb_sort 89 IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN 90 IF (.not.MA_PUSH_GET(mt_dbl,dima,'noname',l_a_sort,k_a_sort)) CALL 91 & ERRQUIT('alpha_2_3_5',1,MA_ERR) 92 IF (.not.MA_PUSH_GET(mt_dbl,dima,'noname',l_a,k_a)) CALL ERRQUIT(' 93 &alpha_2_3_5',2,MA_ERR) 94 IF ((p2b .le. p7b)) THEN 95 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1 96 & - 1 + noab * (h3b_1 - 1 + noab * (p7b_1 - noab - 1 + nvab * (p2b_ 97 &1 - noab - 1))))) 98 CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_a_sort),int_mb(k_range+p2b-1) 99 &,int_mb(k_range+p7b-1),int_mb(k_range+h3b-1),int_mb(k_range+h4b-1) 100 &,2,4,3,1,1.0d0) 101 END IF 102 IF ((p7b .lt. p2b)) THEN 103 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h4b_1 104 & - 1 + noab * (h3b_1 - 1 + noab * (p2b_1 - noab - 1 + nvab * (p7b_ 105 &1 - noab - 1))))) 106 CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_a_sort),int_mb(k_range+p7b-1) 107 &,int_mb(k_range+p2b-1),int_mb(k_range+h3b-1),int_mb(k_range+h4b-1) 108 &,1,4,3,2,-1.0d0) 109 END IF 110 IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('alpha_2_3_5',3,MA_ERR) 111 IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b_sort,k_b_sort)) CALL 112 & ERRQUIT('alpha_2_3_5',4,MA_ERR) 113 IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b,k_b)) CALL ERRQUIT(' 114 &alpha_2_3_5',5,MA_ERR) 115 IF ((h8b .le. p2b)) THEN 116 CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p2b_2 117 & - noab - 1 + nvab * (h8b_2 - 1 + noab * (h4b_2 - 1 + noab * (h3b_ 118 &2 - 1))))) 119 CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_b_sort),int_mb(k_range+h3b-1) 120 &,int_mb(k_range+h4b-1),int_mb(k_range+h8b-1),int_mb(k_range+p2b-1) 121 &,3,2,1,4,1.0d0) 122 END IF 123 IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('alpha_2_3_5',6,MA_ERR) 124 nsubh(1) = 1 125 nsubh(2) = 1 126 isubh = 1 127 IF (h3b .eq. h4b) THEN 128 nsubh(isubh) = nsubh(isubh) + 1 129 ELSE 130 isubh = isubh + 1 131 END IF 132 CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL( 133 &nsubh(1))/FACTORIAL(nsubh(2)),dbl_mb(k_a_sort),dim_common,dbl_mb(k 134 &_b_sort),dim_common,1.0d0,dbl_mb(k_c_sort),dima_sort) 135 IF (.not.MA_POP_STACK(l_b_sort)) CALL ERRQUIT('alpha_2_3_5',7,MA_E 136 &RR) 137 IF (.not.MA_POP_STACK(l_a_sort)) CALL ERRQUIT('alpha_2_3_5',8,MA_E 138 &RR) 139 END IF 140 END IF 141 END IF 142 END DO 143 END DO 144 END DO 145 IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c,k_c)) CALL ERRQUIT(' 146 &alpha_2_3_5',9,MA_ERR) 147 CALL TCE_SORT_2(dbl_mb(k_c_sort),dbl_mb(k_c),int_mb(k_range+h8b-1) 148 &,int_mb(k_range+p7b-1),2,1,-1.0d0/2.0d0) 149 CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),(h8b - 150 & 1 + noab * (p7b - noab - 1))) 151 IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('alpha_2_3_5',10,MA_ERR) 152 IF (.not.MA_POP_STACK(l_c_sort)) CALL ERRQUIT('alpha_2_3_5',11,MA_ 153 &ERR) 154 END IF 155 END IF 156 END IF 157 next = NXTASK(nprocs,1) 158 END IF 159 count = count + 1 160 END DO 161 END DO 162 next = NXTASK(-nprocs,1) 163 call GA_SYNC() 164 RETURN 165 END 166