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Bugfix for gtg 3c2e and 2c2e integrals
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@sunqm
sunqm committed May 24, 2019
1 parent b81569d commit aaff2d7
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Showing 4 changed files with 92 additions and 91 deletions.
90 changes: 3 additions & 87 deletions src/cint2c2e.c
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Original file line number Diff line number Diff line change
Expand Up @@ -71,7 +71,7 @@

#define PUSH \
if (cum == SIMDD) { \
CINTg0_2e(g, &bc, envs, cum); \
(*envs->f_g0_2e)(g, &bc, envs, cum); \
(*envs->f_gout)(gout, g, idx, envs); \
POP_PRIM2CTR; \
} \
Expand Down Expand Up @@ -110,15 +110,15 @@

#define RUN_REST \
if (cum == 1) { \
CINTg0_2e_simd1(g, &bc, envs, 0); \
(*envs->f_g0_2e_simd1)(g, &bc, envs, 0); \
(*envs->f_gout_simd1)(gout, g, idx, envs); \
} else if (cum > 1) { \
r1 = MM_SET1(1.); \
for (i = 0; i < envs->nrys_roots; i++) { \
MM_STORE(bc.u+i*SIMDD, r1); \
MM_STORE(bc.w+i*SIMDD, r1); \
} \
CINTg0_2e(g, &bc, envs, cum); \
(*envs->f_g0_2e)(g, &bc, envs, cum); \
(*envs->f_gout)(gout, g, idx, envs); \
} \
POP_PRIM2CTR
Expand Down Expand Up @@ -371,90 +371,6 @@ void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
envs->g_stride_j = envs->g_stride_k;
}

#ifdef WITH_GTG
void CINTg0_2e_gtg(double *g, Rys2eT *bc, CINTEnvVars *envs, int count);
void CINTg0_2e_gtg_simd1(double *g, Rys2eT *bc, CINTEnvVars *envs, int idsimd);

void CINTinit_int2c2e_gtg_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
int *atm, int natm, int *bas, int nbas, double *env)
{
envs->natm = natm;
envs->nbas = nbas;
envs->atm = atm;
envs->bas = bas;
envs->env = env;
envs->shls = shls;

int i_sh = shls[0];
int k_sh = shls[1];
envs->i_l = bas(ANG_OF, i_sh);
envs->j_l = 0;
envs->k_l = bas(ANG_OF, k_sh);
envs->l_l = 0;
envs->x_ctr[0] = bas(NCTR_OF, i_sh);
envs->x_ctr[1] = bas(NCTR_OF, k_sh);
envs->x_ctr[2] = 1;
envs->x_ctr[3] = 1;
envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2;
envs->nfj = 1;
envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2;
envs->nfl = 1;
envs->nf = envs->nfi * envs->nfk;
envs->common_factor = 1;

envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
envs->ncomp_e2 = ng[POS_E2];
envs->ncomp_tensor = ng[TENSOR];

envs->li_ceil = envs->i_l + ng[IINC];
envs->lj_ceil = 0;
envs->lk_ceil = envs->k_l + ng[KINC];
envs->ll_ceil = 0;

envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh));
envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh));

envs->nrys_roots = 1;

int dli = envs->li_ceil + 1;
int dlk = envs->lk_ceil + 1;
envs->g_stride_i = 1;
envs->g_stride_k = dli;
envs->g_stride_l = envs->g_stride_k;
envs->g_size = dli * dlk;

MM_STORE(envs->aj, MM_SET1(0.));
MM_STORE(envs->al, MM_SET1(0.));
MM_STORE(envs->rij+0*SIMDD, MM_SET1(envs->ri[0]));
MM_STORE(envs->rij+1*SIMDD, MM_SET1(envs->ri[1]));
MM_STORE(envs->rij+2*SIMDD, MM_SET1(envs->ri[2]));
MM_STORE(envs->rkl+0*SIMDD, MM_SET1(envs->rk[0]));
MM_STORE(envs->rkl+1*SIMDD, MM_SET1(envs->rk[1]));
MM_STORE(envs->rkl+2*SIMDD, MM_SET1(envs->rk[2]));
envs->g2d_ijmax = envs->g_stride_i;
envs->g2d_klmax = envs->g_stride_k;
envs->rkrl[0] = envs->rk[0];
envs->rkrl[1] = envs->rk[1];
envs->rkrl[2] = envs->rk[2];
envs->rirj[0] = envs->ri[0];
envs->rirj[1] = envs->ri[1];
envs->rirj[2] = envs->ri[2];
envs->rx_in_rklrx = envs->rk;
envs->rx_in_rijrx = envs->ri;

envs->f_g0_2d4d = &CINTg0_2e_2d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_2d_simd1;
envs->f_g0_2e = &CINTg0_2e_gtg;
envs->f_g0_2e_simd1 = &CINTg0_2e_gtg_simd1;

// for CINTg2c_index_xyz and c2s_sph_1e function
envs->j_l = envs->k_l;
envs->nfj = envs->nfk;
envs->g_stride_j = envs->g_stride_k;
}
#endif


int CINT2c2e_cart_drv(double *out, int *dims, CINTEnvVars *envs, CINTOpt *opt,
double *cache)
Expand Down
85 changes: 85 additions & 0 deletions src/cint2c2e_gtg.c
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Original file line number Diff line number Diff line change
Expand Up @@ -8,6 +8,91 @@
#include "optimizer.h"
#include "cint2e.h"


#ifdef WITH_GTG
void CINTg0_2e_gtg(double *g, Rys2eT *bc, CINTEnvVars *envs, int count);
void CINTg0_2e_gtg_simd1(double *g, Rys2eT *bc, CINTEnvVars *envs, int idsimd);

void CINTinit_int2c2e_gtg_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
int *atm, int natm, int *bas, int nbas, double *env)
{
envs->natm = natm;
envs->nbas = nbas;
envs->atm = atm;
envs->bas = bas;
envs->env = env;
envs->shls = shls;

int i_sh = shls[0];
int k_sh = shls[1];
envs->i_l = bas(ANG_OF, i_sh);
envs->j_l = 0;
envs->k_l = bas(ANG_OF, k_sh);
envs->l_l = 0;
envs->x_ctr[0] = bas(NCTR_OF, i_sh);
envs->x_ctr[1] = bas(NCTR_OF, k_sh);
envs->x_ctr[2] = 1;
envs->x_ctr[3] = 1;
envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2;
envs->nfj = 1;
envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2;
envs->nfl = 1;
envs->nf = envs->nfi * envs->nfk;
envs->common_factor = SQRTPI * .5;

envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
envs->ncomp_e2 = ng[POS_E2];
envs->ncomp_tensor = ng[TENSOR];

envs->li_ceil = envs->i_l + ng[IINC];
envs->lj_ceil = 0;
envs->lk_ceil = envs->k_l + ng[KINC];
envs->ll_ceil = 0;

envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh));
envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh));

envs->nrys_roots = 1;

int dli = envs->li_ceil + 1;
int dlk = envs->lk_ceil + 1;
envs->g_stride_i = 1;
envs->g_stride_k = dli;
envs->g_stride_l = envs->g_stride_k;
envs->g_size = dli * dlk;

MM_STORE(envs->aj, MM_SET1(0.));
MM_STORE(envs->al, MM_SET1(0.));
MM_STORE(envs->rij+0*SIMDD, MM_SET1(envs->ri[0]));
MM_STORE(envs->rij+1*SIMDD, MM_SET1(envs->ri[1]));
MM_STORE(envs->rij+2*SIMDD, MM_SET1(envs->ri[2]));
MM_STORE(envs->rkl+0*SIMDD, MM_SET1(envs->rk[0]));
MM_STORE(envs->rkl+1*SIMDD, MM_SET1(envs->rk[1]));
MM_STORE(envs->rkl+2*SIMDD, MM_SET1(envs->rk[2]));
envs->g2d_ijmax = envs->g_stride_i;
envs->g2d_klmax = envs->g_stride_k;
envs->rkrl[0] = envs->rk[0];
envs->rkrl[1] = envs->rk[1];
envs->rkrl[2] = envs->rk[2];
envs->rirj[0] = envs->ri[0];
envs->rirj[1] = envs->ri[1];
envs->rirj[2] = envs->ri[2];
envs->rx_in_rklrx = envs->rk;
envs->rx_in_rijrx = envs->ri;

envs->f_g0_2d4d = &CINTg0_2e_2d;
envs->f_g0_2d4d_simd1 = &CINTg0_2e_2d_simd1;
envs->f_g0_2e = &CINTg0_2e_gtg;
envs->f_g0_2e_simd1 = &CINTg0_2e_gtg_simd1;

// for CINTg2c_index_xyz and c2s_sph_1e function
envs->j_l = envs->k_l;
envs->nfj = envs->nfk;
envs->g_stride_j = envs->g_stride_k;
}
#endif

int int2c2e_gtg_sph(double *out, int *dims, int *shls, int *atm, int natm,
int *bas, int nbas, double *env, CINTOpt *opt, double *cache)
{
Expand Down
6 changes: 3 additions & 3 deletions src/cint3c2e.c
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Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,7 @@

#define PUSH(RIJ, EXPIJ) \
if (cum == SIMDD) { \
CINTg0_2e(g, &bc, envs, cum); \
(*envs->f_g0_2e)(g, &bc, envs, cum); \
(*envs->f_gout)(gout, g, idx, envs); \
POP_PRIM2CTR; \
} \
Expand Down Expand Up @@ -114,15 +114,15 @@

#define RUN_REST \
if (cum == 1) { \
CINTg0_2e_simd1(g, &bc, envs, 0); \
(*envs->f_g0_2e_simd1)(g, &bc, envs, 0); \
(*envs->f_gout_simd1)(gout, g, idx, envs); \
} else if (cum > 1) { \
r1 = MM_SET1(1.); \
for (i = 0; i < envs->nrys_roots; i++) { \
MM_STORE(bc.u+i*SIMDD, r1); \
MM_STORE(bc.w+i*SIMDD, r1); \
} \
CINTg0_2e(g, &bc, envs, cum); \
(*envs->f_g0_2e)(g, &bc, envs, cum); \
(*envs->f_gout)(gout, g, idx, envs); \
} \
POP_PRIM2CTR
Expand Down
2 changes: 1 addition & 1 deletion src/g3c2e.c
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Original file line number Diff line number Diff line change
Expand Up @@ -163,7 +163,7 @@ void CINTinit_int3c2e_gtg_EnvVars(CINTEnvVars *envs, int *ng, int *shls,
envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2;
envs->nfl = 1;
envs->nf = envs->nfi * envs->nfk * envs->nfj;
envs->common_factor = 1;
envs->common_factor = SQRTPI * .5;

envs->gbits = ng[GSHIFT];
envs->ncomp_e1 = ng[POS_E1];
Expand Down

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