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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ecp/
H A Decp_local0.F64 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)
H A Decp_int0.F77 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
H A Decp_int1.F84 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
H A Decp_int2.F81 & 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 …]
H A Decp_local1.F72 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ecp/
H A Decp_local0.F64 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)
H A Decp_int0.F77 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
H A Decp_int1.F84 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
H A Decp_int2.F81 & 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 …]
H A Decp_local1.F72 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/argos/
H A Dargos_prepare_mksgm.F35 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,
H A Dargos_prep_mksgm.F33 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,
H A Dargos_cafe_lambda.F39 + 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)),
H A Dargos_cafe_parang.F17 + dbl_mb(i_ang(id)),mht(id),
H A Dargos_cafe_add_esa.F16 + mhp(2),int_mb(i_iang(2)),dbl_mb(i_ang(2)),dbl_mb(i_rang(2)),
H A Dargos_prepare_mkseq.F47 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,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/prepar/
H A Dpre_mksgm.F30 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,
H A Dpre_mkseq.F41 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,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/argos/
H A Dargos_prep_mksgm.F33 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,
H A Dargos_prepare_mksgm.F35 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,
H A Dargos_cafe_lambda.F39 + 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)),
H A Dargos_cafe_parang.F17 + dbl_mb(i_ang(id)),mht(id),
H A Dargos_cafe_add_esa.F16 + mhp(2),int_mb(i_iang(2)),dbl_mb(i_ang(2)),dbl_mb(i_rang(2)),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/prepar/
H A Dpre_mksgm.F30 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,
H A Dpre_mkseq.F41 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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