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xliϤȃuZE;T<}'iD@uE;T<|ك}>tiǤTT$D$E}uiEEF,[^_]UWVS< I};6P}i¤DŽ;6P|䋃>PEiuDŽ7D7$+D7EiUUԋMUԍD E܅xeEi;L<})ƍiD@uE;L7<|ك}>tiEܤTT$D$E}yiEE,G<[^_]XN⍀NP #include #include "libr12.h" #include "r12_hrr_header.h" extern "C" { void (*build_r12_gr[%d][%d][%d][%d])(Libr12_t *, int); void (*build_r12_grt[%d][%d][%d][%d])(Libr12_t *, int); int libr12_stack_size[%d]; /* This function initializes a matrix of pointers to routines */ /* for computing integral classes up to (%c%c|%c%c) */ void init_libr12_base() { extern "C" REALTYPE *r_vrr_build_xxxx(int am[2], prim_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); extern "C" REALTYPE *t1_vrr_build_xxxx(int am[2], prim_data *, contr_data *, REALTYPE *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); extern "C" REALTYPE *t2_vrr_build_xxxx(int am[2], prim_data *, contr_data *, REALTYPE *, libr12_stack_size[%d] = %d; } /* These functions initialize library objects */ /* Library objects operate independently of each other */ int init_libr12(Libr12_t *libr12, int max_am, int max_num_prim_quartets) { int memory = 0; if (max_am >= LIBR12_MAX_AM) return -1; libr12->int_stack = (REALTYPE *) malloc(libr12_stack_size[max_am]*sizeof(REALTYPE)); memory += libr12_stack_size[max_am]; libr12->PrimQuartet = (prim_data *) malloc(max_num_prim_quartets*sizeof(prim_data)); memory += max_num_prim_quartets*sizeof(prim_data)/sizeof(REALTYPE); return memory; } void free_libr12(Libr12_t *libr12) { if (libr12->int_stack != NULL) { free(libr12->int_stack); libr12->int_stack = NULL; } if (libr12->PrimQuartet != NULL) { free(libr12->PrimQuartet); libr12->PrimQuartet = NULL; } return; } int libr12_storage_required(int max_am, int max_num_prim_quartets) { return memory; } } #ifndef _psi3_libr12_h #define _psi3_libr12_h /* Maximum angular momentum of functions in a basis set plus 1 */ #define LIBR12_MAX_AM %d #define LIBR12_OPT_AM %d #define NUM_TE_TYPES 4 typedef struct { REALTYPE AB[3]; REALTYPE CD[3]; REALTYPE AC[3]; REALTYPE ABdotAC, CDdotCA; } contr_data; REALTYPE *int_stack; prim_data *PrimQuartet; contr_data ShellQuartet; REALTYPE *te_ptr[NUM_TE_TYPES]; REALTYPE *t1vrr_classes[%d][%d]; REALTYPE *t2vrr_classes[%d][%d]; REALTYPE *rvrr_classes[%d][%d]; REALTYPE *gvrr_classes[%d][%d]; REALTYPE *r12vrr_stack; } Libr12_t; #ifdef __cplusplus #endif extern void (*build_r12_gr[%d][%d][%d][%d])(Libr12_t *, int); extern void (*build_r12_grt[%d][%d][%d][%d])(Libr12_t *, int); void init_libr12_base(); int init_libr12(Libr12_t *, int max_am, int max_num_prim_quartets); void free_libr12(Libr12_t *); int libr12_storage_required(int max_am, int max_num_prim_quartets); #endif zeroonetwothreefourfivesixseveneightnineteneleventwelvethirteenfourteenfifteensixteenseventeeneighteennineteentwentyo2zo4zno2n tmp = _r_build_%c0%c0_%d(Data,tmp,i0,i1,i2,i3,i4,i5); \ AM_a = %c AM_c = %c #define _R_BUILD_%c0%c0(Data,vp,i0,i1,i2,i3,i4,i5) { # of integrals in the (%cs|%cs) class - %d Each function for this quartet split into %d sub_functions tmp = _r_build_%c0%c0_0(Data,vp,i0,i1,i2,i3,i4,i5); \ REALTYPE *_r_build_%c0%c0_%d(prim_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); _r_build_%c0%c0(Data,vp,i0,i1,i2,i3,i4,i5);} void _r_build_%c0%c0(prim_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); r_build_%c0%c0r_build_%c0%c0.cc /* These machine-generated functions compute a quartet of (%cs||%cs) integrals */ _r_build_%c0%c0_%d#include "libr12.h" REALTYPE *%s(prim_data *Data, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4, const REALTYPE *I5) { void _%s(prim_data *Data, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4, const REALTYPE *I5) { *(vp++) = U%d%d*I0[%d] - U1%d*I3[%d] + loo2p*I2[%d] + (%s)*I1[%d] - (%s)*I4[%d] - (%s)*I5[%d]; return vp; } return vp; } } Done with %s REALTYPE U00, U01, U02, U10, U11, U12, U20, U21, U22; REALTYPE U30, U31, U32, U40, U41, U42, U50, U51, U52; REALTYPE loo2p = Data->oo2p; REALTYPE %s; %s = %.1lf*Data->oo2z*Data->oo2n; %s = %.1lf*Data->oo2z; %s = %.1lf*Data->oo2n; U%d0 = Data->U[%d][0]; U%d1 = Data->U[%d][1]; U%d2 = Data->U[%d][2]; U10 = Data->U[0][0]*Data->oo2n + Data->U[1][0]*Data->oo2z; U11 = Data->U[0][1]*Data->oo2n + Data->U[1][1]*Data->oo2z; U12 = Data->U[0][2]*Data->oo2n + Data->U[1][2]*Data->oo2z; U10 = Data->U[2][0]*Data->oo2z + Data->U[3][0]*Data->oo2n; U11 = Data->U[2][1]*Data->oo2z + Data->U[3][1]*Data->oo2n; U12 = Data->U[2][2]*Data->oo2z + Data->U[3][2]*Data->oo2n; zbozREALTYPE *_t1_build_%c0%c0_%d(prim_data *, contr_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); _t1_build_%c0%c0_%d tmp = _t1_build_%c0%c0_%d(Data,ShellData,tmp,i0,i1,i2,i3,i4); \ #define _T1_BUILD_%c0%c0(Data,ShellData,vp,i0,i1,i2,i3,i4) { tmp = _t1_build_%c0%c0_0(Data,ShellData,vp,i0,i1,i2,i3,i4); \ _t1_build_%c0%c0(Data,ShellData,vp,i0,i1,i2,i3,i4);} void _t1_build_%c0%c0(prim_data *, contr_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); t1_build_%c0%c0t1_build_%c0%c0.cc /* These machine-generated functions compute a quartet of (%cs|[r12,T1]|%cs) integrals */ REALTYPE *%s(prim_data *Data, contr_data *ShellData, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4) { void _%s(prim_data *Data, contr_data *ShellData, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4) { *(vp++) = U0*I0[%d] - U1%d*(I1[%d] - I2[%d]) + (%s)*(I3[%d] - AC%d*I4[%d]) REALTYPE U0, U10, U11, U12; REALTYPE AC0, AC1, AC2; AC0 = ShellData->AC[0]; AC1 = ShellData->AC[1]; AC2 = ShellData->AC[2]; %s = %.1lf*(Data->twozeta_b*Data->oo2z); U10 = ShellData->AB[0]*(Data->twozeta_a*Data->twozeta_b*Data->oo2z); U11 = ShellData->AB[1]*(Data->twozeta_a*Data->twozeta_b*Data->oo2z); U12 = ShellData->AB[2]*(Data->twozeta_a*Data->twozeta_b*Data->oo2z); U0 = (Data->twozeta_a - Data->twozeta_b*(Data->twozeta_a*ShellData->ABdotAC + %lf))*Data->oo2z; zdonREALTYPE *_t2_build_%c0%c0_%d(prim_data *, contr_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); _t2_build_%c0%c0_%d tmp = _t2_build_%c0%c0_%d(Data,ShellData,tmp,i0,i1,i2,i3,i4); \ #define _T2_BUILD_%c0%c0(Data,ShellData,vp,i0,i1,i2,i3,i4) { tmp = _t2_build_%c0%c0_0(Data,ShellData,vp,i0,i1,i2,i3,i4); \ _t2_build_%c0%c0(Data,ShellData,vp,i0,i1,i2,i3,i4);} void _t2_build_%c0%c0(prim_data *, contr_data *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *); t2_build_%c0%c0t2_build_%c0%c0.cc /* These machine-generated functions compute a quartet of (%cs|[r12,T2]|%cs) integrals */ + (%s)*(I3[%d] + AC%d*I4[%d]) %s = %.1lf*(Data->twozeta_d*Data->oo2n); U10 = ShellData->CD[0]*(Data->twozeta_c*Data->twozeta_d*Data->oo2n); U11 = ShellData->CD[1]*(Data->twozeta_c*Data->twozeta_d*Data->oo2n); U12 = ShellData->CD[2]*(Data->twozeta_c*Data->twozeta_d*Data->oo2n); U0 = (Data->twozeta_c - Data->twozeta_d*(Data->twozeta_c*ShellData->CDdotCA + %lf))*Data->oo2n; t2hrr3_build_%c%c_%s_%d%s.ccvoid %s(REALTYPE *, REALTYPE *, REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, const REALTYPE *, int, int); /* This machine-generated function computes a quartet of [r12,T2]|%c%c) integrals */ #include REALTYPE *%s(REALTYPE *, REALTYPE *, REALTYPE *, const REALTYPE *, const REALTYPE *, void %s(REALTYPE *CD, REALTYPE *AC, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4, int la, int lb) { const REALTYPE CD0 = CD[0]; const REALTYPE CD1 = CD[1]; const REALTYPE CD2 = CD[2]; const REALTYPE AC0 = AC[0]; const REALTYPE AC1 = AC[1]; const REALTYPE AC2 = AC[2]; static int io[] = { 1, %d}; int bcdm1_num = io[lb]*%d; int pa, qa, b; for(pa=0;pa<=la;pa++) for(qa=0;qa<=pa;qa++) for(b=0;b<((lb+1)*(lb+2)/2);b++) { vp = %s(CD, AC, vp, I0, I1, I2, I3, I4, pa, lb); I0 += %d; I1 += %d; I2 += %d; I3 += %d; I4 += %d; } } REALTYPE *%s(REALTYPE *CD, REALTYPE *AC, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4, int pa, int lb) { *(vp++) = I0[%d] + CD%d*I1[%d] + I2[%d] - AC%d*I4[%d] - I3[%d]; I3[(pa+%d)*bcdm1_num+%d]; return vp; } } } return vp; } t1hrr1_build_%c%ct1hrr1_build_%c%c.cc /* This machine-generated function computes a quartet of (%c%c|[r12,T1] integrals */ void %s(REALTYPE *AB, REALTYPE *AC, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, const REALTYPE *I2, const REALTYPE *I3, const REALTYPE *I4, int lc, int ld) { int cd, cd_num, c_num, cp1_num, d_num; int pc, qc, d, ind_c, ind_cp1d; const REALTYPE *i0, *i1, *i2, *i3, *i4; const REALTYPE AB0 = AB[0]; const REALTYPE AB1 = AB[1]; const REALTYPE AB2 = AB[2]; }; c_num = io[lc]; cp1_num = io[lc+1]; d_num = io[ld]; vp = %s(AB, AC, vp, I0, I1, I2, I3, I4, lc, ld); } REALTYPE *%s(REALTYPE *AB, REALTYPE *AC, REALTYPE *vp, const REALTYPE *I0, const REALTYPE *I1, i0 = I0 + %d*(c_num*d_num); i2 = I2 + %d*(c_num*d_num); i0 = I0; i2 = I2; i1 = I1 + %d*(c_num*d_num); i4 = I4 + %d*(c_num*d_num); i3 = I3 + %d*(cp1_num*d_num); i1 = I1; i3 = I3; i4 = I4; for(cd=0;cd am[0] = %d; am[1] = %d; #include #include extern void %s(Libr12_t *, prim_data *); /* Computes (%c%c|%c%c) integrals for linear R12-methods */ void %s(Libr12_t *Libr12, int num_prim_comb) { prim_data *Data = Libr12->PrimQuartet; REALTYPE *int_stack = Libr12->int_stack; int i,j; REALTYPE tmp, *target; void %s(Libr12_t *, int); build_r12_grt[%d][%d][%d][%d] = %s; #include #include "r12_vrr_header.h" void %s(Libr12_t *Libr12, prim_data *Data) { Libr12->gvrr_classesrvrr_classest1vrr_classest2vrr_classes[%d][%d] = int_stack + %d; memset(int_stack,0,%d*sizeof(REALTYPE)); Libr12->r12vrr_stack = int_stack + %d; for(i=0;iShellQuartet.CD,Libr12->ShellQuartet.AC,int_stack+%d, hrr3_build_%c%c(Libr12->ShellQuartet.CD,int_stack+%d, t1hrr1_build_%c%c(Libr12->ShellQuartet.AB,Libr12->ShellQuartet.AC,int_stack+%d, hrr1_build_%c%c(Libr12->ShellQuartet.AB,int_stack+%d, %d, %d); %d); Libr12->te_ptr[%d] = int_stack + %d; REALTYPE *r12vrr_stack = Libr12->r12vrr_stack; REALTYPE *tmp, *target_ptr; int i, am[2]; %c%c)^%d ---*/ _BUILD_%c0%c0(Data, vrr_build_xxxx(am,Data, _R_BUILD_%c0%c0(Data, r_vrr_build_xxxx(am,Data, _T1_BUILD_%c0%c0(Data, t1_vrr_build_xxxx(am,Data, _T2_BUILD_%c0%c0(Data, t2_vrr_build_xxxx(am,Data,&(Libr12->ShellQuartet),r12vrr_stack+%d, r12vrr_stack+%d, NULL, &(Data->ss_r12_ss), Data->F+%d); tmp = r12vrr_stack + %d; target_ptr = Libr12->t1t2vrr_classes[%d][%d]; for(i=0;i<%d;i++) target_ptr[i] += tmp[i]; Maximum stack size is reached. Change MAXNODE and recompile. Number of parents exceeds the limitr/⍀/PY⍀P@⍀P'⍀Pt⍀P[⍀PB⍀P)⍀P⍀Pr⍀rPx]⍀]P_H⍀HPF3⍀3P-⍀Pz ⍀ Pa$Ë$Ë $  $-7BN[ix @` @` @` $-7BN[ix $-7BN[ix @` @`` $-7BN[ix $-7BN[ix @` @`` $-7BN[ix $-7BN[ix $-7BN[ix $-7BN[ix $-7BN[ix $-7BN[ix $-7BN[ix $-7BN[ixp00@0зMf.G`yKdSuddd<DD!D&D/D8DADMDOD[D]DbDgDlDDDDDDDDDD DD$! 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