/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/ |
H A D | ecp_local0.F | 64 integer i,j,m,i_wrk,i_prm,i_tmp,i_Q_int,i_scr,i_free,i_ang, local 150 i_ang = i_tmp+n_l*n_na 152 i_scr = i_ang+n_ang 155 & i_ang,n_ang,i_free 165 call dcopy (n_ang,zero,0,tmp(i_ang),1) 166 call dfill (n_l,wb,tmp(i_ang),n_l+1) 167 tmp(i_ang+2*l_c*(l_c+1)) = wb+wb 169 if (debug_arrays) call ecp_matpr (tmp(i_ang),-l_c,l_c, 173 & n_na,tmp(i_ang),n_l,csco,lcsco,csco,-1,-1,1)
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H A D | ecp_int0.F | 77 integer i,j,m,i_wrk,i_prm,i_tmp,i_Q_int,i_coef,i_scr,i_free,i_ang, local 189 i_ang = i_tmp+n_l*n_na 191 i_scr = i_ang+n_ang*n_x 193 if (debug_addresses) write (LuOut,*) 'i_ang,i_free',i_ang, 204 call dcopy (n_ang*n_x,zero,0,tmp(i_ang),1) 208 i = i_ang 211 tmp(i_ang+2*l_c*(l_c+1)) = wb+wb 254 i = i_ang
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H A D | ecp_int1.F | 84 integer i,i_a,i_b,i_c,i_ai,i_ang,i_ang_a,i_ca,i_Ga,i_free,i_ind, local 329 i_ang = i_Qa 330 i_ang_a = i_ang+max(n_ang_a*n_nb*n_x,n_ang_t) 366 call dcopy (n_ang_t,tmp(i_ang_a),1,tmp(i_ang),1) 368 call ecp_so_ang (l_c,tmp(i_ang),tmp(i),n_ang_a) 384 call ecp_cstrans (l_b,n_nb,n_ang_a*n_x,l_c,l_c,l,tmp(i_ang), 388 i = i_ang 414 i_ang_a = i_ang+n_nb*((ll+1)*l**2-ll*(ll+1)*(2*ll+1)/6) 419 write (LuOut,*) 'ang coef',i_ang_a-i_ang+1 456 i_ang = i_ang+n_ang_t
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H A D | ecp_int2.F | 81 & i_Qa,i_Qb,i_Qab,i_ang_a,i_ang_b,i_ang,i_wa,i_wb,k_a,k_b, local 382 i_ang = i_Qh 383 i_ang_a = i_ang+n_ang_a*n_ang_b*n_x 384 if (n_x .gt. 1) i_ang_a = max(i_ang_a,i_ang+n_ang_a*n_l_c) 389 write (LuOut,*) 'i_ang,i_ang_a,i_ang_b',i_ang,i_ang_a,i_ang_b 428 call dcopy (n_ang_a*n_l_c,tmp(i_ang_a),1,tmp(i_ang),1) 430 call ecp_so_ang (l_c,tmp(i_ang),tmp(i),n_ang_a) 441 & n_l_c,tmp(i_ang_b),n_l_c,zero,tmp(i_ang),n_ang_a) 458 i_b = i_ang+(n_x-3)*n_ang_a*n_ang_b 501 i_ang_b = i_ang+n_ang_a*((l_min+1)*lam_b**2 [all …]
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H A D | ecp_local1.F | 72 integer i,i_a,i_b,i_c,i_ai,i_ang,i_ang_a,i_ca,i_Ga,i_free,i_ind, local 273 i_ang = i_Qa 274 i_ang_a = i_ang+max(n_ang_a*n_nb,n_ang_t) 314 call ecp_cstrans (l_b,n_nb,n_ang_a,l_c,l_c,l,tmp(i_ang), 317 if (debug_arrays) call ecp_matpr (tmp(i_ang),1,n_nb,1,n_ang_a, 336 i_ang_a = i_ang+n_nb*((ll+1)*l**2-ll*(ll+1)*(2*ll+1)/6) 341 write (LuOut,*) 'ang coef',i_ang_a-i_ang+1
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/ |
H A D | ecp_local0.F | 64 integer i,j,m,i_wrk,i_prm,i_tmp,i_Q_int,i_scr,i_free,i_ang, 150 i_ang = i_tmp+n_l*n_na 152 i_scr = i_ang+n_ang 155 & i_ang,n_ang,i_free 165 call dcopy (n_ang,zero,0,tmp(i_ang),1) 166 call dfill (n_l,wb,tmp(i_ang),n_l+1) 167 tmp(i_ang+2*l_c*(l_c+1)) = wb+wb 169 if (debug_arrays) call ecp_matpr (tmp(i_ang),-l_c,l_c, 173 & n_na,tmp(i_ang),n_l,csco,lcsco,csco,-1,-1,1)
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H A D | ecp_int0.F | 77 integer i,j,m,i_wrk,i_prm,i_tmp,i_Q_int,i_coef,i_scr,i_free,i_ang, local 189 i_ang = i_tmp+n_l*n_na 191 i_scr = i_ang+n_ang*n_x 193 if (debug_addresses) write (LuOut,*) 'i_ang,i_free',i_ang, 204 call dcopy (n_ang*n_x,zero,0,tmp(i_ang),1) 208 i = i_ang 211 tmp(i_ang+2*l_c*(l_c+1)) = wb+wb 254 i = i_ang
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H A D | ecp_int1.F | 84 integer i,i_a,i_b,i_c,i_ai,i_ang,i_ang_a,i_ca,i_Ga,i_free,i_ind, 329 i_ang = i_Qa 330 i_ang_a = i_ang+max(n_ang_a*n_nb*n_x,n_ang_t) 366 call dcopy (n_ang_t,tmp(i_ang_a),1,tmp(i_ang),1) 368 call ecp_so_ang (l_c,tmp(i_ang),tmp(i),n_ang_a) 384 call ecp_cstrans (l_b,n_nb,n_ang_a*n_x,l_c,l_c,l,tmp(i_ang), 388 i = i_ang 414 i_ang_a = i_ang+n_nb*((ll+1)*l**2-ll*(ll+1)*(2*ll+1)/6) 419 write (LuOut,*) 'ang coef',i_ang_a-i_ang+1 456 i_ang = i_ang+n_ang_t
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H A D | ecp_int2.F | 81 & i_Qa,i_Qb,i_Qab,i_ang_a,i_ang_b,i_ang,i_wa,i_wb,k_a,k_b, 382 i_ang = i_Qh 383 i_ang_a = i_ang+n_ang_a*n_ang_b*n_x 384 if (n_x .gt. 1) i_ang_a = max(i_ang_a,i_ang+n_ang_a*n_l_c) 389 write (LuOut,*) 'i_ang,i_ang_a,i_ang_b',i_ang,i_ang_a,i_ang_b 428 call dcopy (n_ang_a*n_l_c,tmp(i_ang_a),1,tmp(i_ang),1) 430 call ecp_so_ang (l_c,tmp(i_ang),tmp(i),n_ang_a) 441 & n_l_c,tmp(i_ang_b),n_l_c,zero,tmp(i_ang),n_ang_a) 458 i_b = i_ang+(n_x-3)*n_ang_a*n_ang_b 501 i_ang_b = i_ang+n_ang_a*((l_min+1)*lam_b**2 [all …]
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H A D | ecp_local1.F | 72 integer i,i_a,i_b,i_c,i_ai,i_ang,i_ang_a,i_ca,i_Ga,i_free,i_ind, 273 i_ang = i_Qa 274 i_ang_a = i_ang+max(n_ang_a*n_nb,n_ang_t) 314 call ecp_cstrans (l_b,n_nb,n_ang_a,l_c,l_c,l,tmp(i_ang), 317 if (debug_arrays) call ecp_matpr (tmp(i_ang),1,n_nb,1,n_ang_a, 336 i_ang_a = i_ang+n_nb*((ll+1)*l**2-ll*(ll+1)*(2*ll+1)/6) 341 write (LuOut,*) 'ang coef',i_ang_a-i_ang+1
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/ |
H A D | argos_prepare_mksgm.F | 35 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 102 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 134 if(.not.argos_prepare_ang(int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang), 141 if(.not.argos_prepare_dih(int_mb(i_ang),mang,nang,int_mb(i_dih), 164 + int_mb(i_ang),mang,nang, 173 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | argos_prep_mksgm.F | 33 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 100 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 133 + int_mb(i_ang),mang,nang)) 139 if(.not.argos_prep_dih(int_mb(i_ang),mang,nang, 162 + int_mb(i_ang),mang,nang, 171 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | argos_cafe_lambda.F | 39 + mht(1),numh(1),mhp(1),dbl_mb(i_ang(1)), 42 + mbt(2),mbp(2),dbl_mb(i_bnd(2)),mht(2),mhp(2),dbl_mb(i_ang(2)),
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H A D | argos_cafe_parang.F | 17 + dbl_mb(i_ang(id)),mht(id),
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H A D | argos_cafe_add_esa.F | 16 + mhp(2),int_mb(i_iang(2)),dbl_mb(i_ang(2)),dbl_mb(i_rang(2)),
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H A D | argos_prepare_mkseq.F | 47 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 319 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 341 + int_mb(i_bnd),mbnd,int_mb(i_ang),mang,int_mb(i_dih),mdih,
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/ |
H A D | pre_mksgm.F | 30 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 97 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 129 if(.not.pre_ang(int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang)) 135 if(.not.pre_dih(int_mb(i_ang),mang,nang,int_mb(i_dih),mdih,ndih)) 156 + int_mb(i_ang),mang,nang, 165 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | pre_mkseq.F | 41 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 313 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 335 + int_mb(i_bnd),mbnd,int_mb(i_ang),mang,int_mb(i_dih),mdih,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/ |
H A D | argos_prep_mksgm.F | 33 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp local 100 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 133 + int_mb(i_ang),mang,nang)) 139 if(.not.argos_prep_dih(int_mb(i_ang),mang,nang, 162 + int_mb(i_ang),mang,nang, 171 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | argos_prepare_mksgm.F | 35 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 102 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 134 if(.not.argos_prepare_ang(int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang), 141 if(.not.argos_prepare_dih(int_mb(i_ang),mang,nang,int_mb(i_dih), 164 + int_mb(i_ang),mang,nang, 173 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | argos_cafe_lambda.F | 39 + mht(1),numh(1),mhp(1),dbl_mb(i_ang(1)), 42 + mbt(2),mbp(2),dbl_mb(i_bnd(2)),mht(2),mhp(2),dbl_mb(i_ang(2)),
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H A D | argos_cafe_parang.F | 17 + dbl_mb(i_ang(id)),mht(id),
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H A D | argos_cafe_add_esa.F | 16 + mhp(2),int_mb(i_iang(2)),dbl_mb(i_ang(2)),dbl_mb(i_rang(2)),
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/ |
H A D | pre_mksgm.F | 30 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 97 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 129 if(.not.pre_ang(int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang)) 135 if(.not.pre_dih(int_mb(i_ang),mang,nang,int_mb(i_dih),mdih,ndih)) 156 + int_mb(i_ang),mang,nang, 165 + int_mb(i_bnd),mbnd,nbnd,int_mb(i_ang),mang,nang,
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H A D | pre_mkseq.F | 41 integer l_bnd,i_bnd,l_ang,i_ang,l_dih,i_dih,l_imp,i_imp 313 if(.not.ma_push_get(mt_int,3*mang,'ang',l_ang,i_ang)) 335 + int_mb(i_bnd),mbnd,int_mb(i_ang),mang,int_mb(i_dih),mdih,
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