1 SUBROUTINE ccsdt_lr_alpha_offdiag_5_6(d_a,k_a_offset,d_b,k_b_offse 2 &t,d_c,k_c_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 i1 ( p10 h11 )_yta + = 1/2 * Sum ( h1 h3 p2 ) * a ( p2 p10 h1 h3 )_a * i2 ( h1 h3 h11 p2 )_yt 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 p10b 24 INTEGER h11b 25 INTEGER dimc 26 INTEGER l_c_sort 27 INTEGER k_c_sort 28 INTEGER p2b 29 INTEGER h1b 30 INTEGER h3b 31 INTEGER p10b_1 32 INTEGER p2b_1 33 INTEGER h1b_1 34 INTEGER h3b_1 35 INTEGER h1b_2 36 INTEGER h3b_2 37 INTEGER h11b_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 p10b = noab+1,noab+nvab 63 DO h11b = 1,noab 64 IF (next.eq.count) THEN 65 IF ((.not.restricted).or.(int_mb(k_spin+p10b-1)+int_mb(k_spin+h11b 66 &-1).ne.4)) THEN 67 IF (int_mb(k_spin+p10b-1) .eq. int_mb(k_spin+h11b-1)) THEN 68 IF (ieor(int_mb(k_sym+p10b-1),int_mb(k_sym+h11b-1)) .eq. ieor(irre 69 &p_y,ieor(irrep_t,irrep_a))) THEN 70 dimc = int_mb(k_range+p10b-1) * int_mb(k_range+h11b-1) 71 IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c_sort,k_c_sort)) CALL 72 & ERRQUIT('ccsdt_lr_alpha_offdiag_5_6',0,MA_ERR) 73 CALL DFILL(dimc,0.0d0,dbl_mb(k_c_sort),1) 74 DO p2b = noab+1,noab+nvab 75 DO h1b = 1,noab 76 DO h3b = h1b,noab 77 IF (int_mb(k_spin+p10b-1)+int_mb(k_spin+p2b-1) .eq. int_mb(k_spin+ 78 &h1b-1)+int_mb(k_spin+h3b-1)) THEN 79 IF (ieor(int_mb(k_sym+p10b-1),ieor(int_mb(k_sym+p2b-1),ieor(int_mb 80 &(k_sym+h1b-1),int_mb(k_sym+h3b-1)))) .eq. irrep_a) THEN 81 CALL TCE_RESTRICTED_4(p10b,p2b,h1b,h3b,p10b_1,p2b_1,h1b_1,h3b_1) 82 CALL TCE_RESTRICTED_4(h1b,h3b,h11b,p2b,h1b_2,h3b_2,h11b_2,p2b_2) 83 dim_common = int_mb(k_range+p2b-1) * int_mb(k_range+h1b-1) * int_m 84 &b(k_range+h3b-1) 85 dima_sort = int_mb(k_range+p10b-1) 86 dima = dim_common * dima_sort 87 dimb_sort = int_mb(k_range+h11b-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('ccsdt_lr_alpha_offdiag_5_6',1,MA_ERR) 92 IF (.not.MA_PUSH_GET(mt_dbl,dima,'noname',l_a,k_a)) CALL ERRQUIT(' 93 &ccsdt_lr_alpha_offdiag_5_6',2,MA_ERR) 94 IF ((p2b .le. p10b)) THEN 95 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h3b_1 96 & - 1 + noab * (h1b_1 - 1 + noab * (p10b_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+p10b-1),int_mb(k_range+h1b-1),int_mb(k_range+h3b-1 100 &),2,4,3,1,1.0d0) 101 END IF 102 IF ((p10b .lt. p2b)) THEN 103 CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h3b_1 104 & - 1 + noab * (h1b_1 - 1 + noab * (p2b_1 - noab - 1 + nvab * (p10b 105 &_1 - noab - 1))))) 106 CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_a_sort),int_mb(k_range+p10b-1 107 &),int_mb(k_range+p2b-1),int_mb(k_range+h1b-1),int_mb(k_range+h3b-1 108 &),1,4,3,2,-1.0d0) 109 END IF 110 IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsdt_lr_alpha_offdiag_5 111 &_6',3,MA_ERR) 112 IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b_sort,k_b_sort)) CALL 113 & ERRQUIT('ccsdt_lr_alpha_offdiag_5_6',4,MA_ERR) 114 IF (.not.MA_PUSH_GET(mt_dbl,dimb,'noname',l_b,k_b)) CALL ERRQUIT(' 115 &ccsdt_lr_alpha_offdiag_5_6',5,MA_ERR) 116 IF ((h11b .le. p2b)) THEN 117 CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p2b_2 118 & - noab - 1 + nvab * (h11b_2 - 1 + noab * (h3b_2 - 1 + noab * (h1b 119 &_2 - 1))))) 120 CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_b_sort),int_mb(k_range+h1b-1) 121 &,int_mb(k_range+h3b-1),int_mb(k_range+h11b-1),int_mb(k_range+p2b-1 122 &),3,2,1,4,1.0d0) 123 END IF 124 IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsdt_lr_alpha_offdiag_5 125 &_6',6,MA_ERR) 126 nsubh(1) = 1 127 nsubh(2) = 1 128 isubh = 1 129 IF (h1b .eq. h3b) THEN 130 nsubh(isubh) = nsubh(isubh) + 1 131 ELSE 132 isubh = isubh + 1 133 END IF 134 CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL( 135 &nsubh(1))/FACTORIAL(nsubh(2)),dbl_mb(k_a_sort),dim_common,dbl_mb(k 136 &_b_sort),dim_common,1.0d0,dbl_mb(k_c_sort),dima_sort) 137 IF (.not.MA_POP_STACK(l_b_sort)) CALL ERRQUIT('ccsdt_lr_alpha_offd 138 &iag_5_6',7,MA_ERR) 139 IF (.not.MA_POP_STACK(l_a_sort)) CALL ERRQUIT('ccsdt_lr_alpha_offd 140 &iag_5_6',8,MA_ERR) 141 END IF 142 END IF 143 END IF 144 END DO 145 END DO 146 END DO 147 IF (.not.MA_PUSH_GET(mt_dbl,dimc,'noname',l_c,k_c)) CALL ERRQUIT(' 148 &ccsdt_lr_alpha_offdiag_5_6',9,MA_ERR) 149 CALL TCE_SORT_2(dbl_mb(k_c_sort),dbl_mb(k_c),int_mb(k_range+h11b-1 150 &),int_mb(k_range+p10b-1),2,1,1.0d0/2.0d0) 151 CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),(h11b 152 &- 1 + noab * (p10b - noab - 1))) 153 IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsdt_lr_alpha_offdiag_5 154 &_6',10,MA_ERR) 155 IF (.not.MA_POP_STACK(l_c_sort)) CALL ERRQUIT('ccsdt_lr_alpha_offd 156 &iag_5_6',11,MA_ERR) 157 END IF 158 END IF 159 END IF 160 next = nxtask(nprocs,1) 161 END IF 162 count = count + 1 163 END DO 164 END DO 165 next = nxtask(-nprocs,1) 166 call GA_SYNC() 167 RETURN 168 END 169