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https://github.com/TREX-CoE/qmckl.git
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Fixed bug in HPC version of AOs
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28fe475425
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@ -3528,7 +3528,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
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info = QMCKL_SUCCESS
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! Don't compute exponentials when the result will be almost zero.
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cutoff = -dlog(1.d-15)
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cutoff = 27.631021115928547 ! -dlog(1.d-12)
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do inucl=1,nucl_num
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! C is zero-based, so shift bounds by one
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@ -3752,10 +3752,15 @@ print ( "[7][4][26] : %e"% lf(a,x,y))
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(int64_t) 5*elec_num*walk_num*prim_num );
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assert (rc == QMCKL_SUCCESS);
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printf("prim_vgl[26][0][7] = %e\n",prim_vgl[26][0][7]);
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assert( fabs(prim_vgl[26][0][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
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printf("prim_vgl[26][1][7] = %e\n",prim_vgl[26][1][7]);
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assert( fabs(prim_vgl[26][1][7] - (-7.5014974095310560E-004)) < 1.e-14 );
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printf("prim_vgl[26][2][7] = %e\n",prim_vgl[26][2][7]);
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assert( fabs(prim_vgl[26][2][7] - (-3.8250692897610380E-003)) < 1.e-14 );
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printf("prim_vgl[26][3][7] = %e\n",prim_vgl[26][3][7]);
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assert( fabs(prim_vgl[26][3][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
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printf("prim_vgl[26][4][7] = %e\n",prim_vgl[26][4][7]);
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assert( fabs(prim_vgl[26][4][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
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}
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@ -3875,7 +3880,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
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! Don't compute exponentials when the result will be almost zero.
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! TODO : Use numerical precision here
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cutoff = -dlog(1.d-12)
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cutoff = 27.631021115928547 !-dlog(1.d-12)
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do ipoint = 1, point_num
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@ -5501,7 +5506,7 @@ integer function qmckl_compute_ao_value_doc_f(context, &
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info = QMCKL_SUCCESS
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! Don't compute polynomials when the radial part is zero.
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cutoff = -dlog(1.d-12)
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cutoff = 27.631021115928547 !-dlog(1.d-12)
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do ipoint = 1, point_num
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e_coord(1) = coord(ipoint,1)
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@ -5622,7 +5627,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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}
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/* Don't compute polynomials when the radial part is zero. */
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double cutoff = -log(1.e-12);
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double cutoff = 27.631021115928547; // -log(1.e-12)
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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@ -6247,7 +6252,7 @@ integer function qmckl_compute_ao_vgl_doc_f(context, &
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info = QMCKL_SUCCESS
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! Don't compute polynomials when the radial part is zero.
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cutoff = -dlog(1.d-12)
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cutoff = 27.631021115928547 ! -dlog(1.d-12)
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do ipoint = 1, point_num
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e_coord(1) = coord(ipoint,1)
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@ -6398,8 +6403,8 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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ao_index[shell_num] = ao_num+1;
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}
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/* Don't compute polynomials when the radial part is zero. */
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double cutoff = -log(1.e-12);
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/* Don't compute when the radial part is zero. */
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double cutoff = 27.631021115928547; // -log(1.e-12)
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#ifdef HAVE_OPENMP
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#pragma omp parallel
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@ -6637,11 +6642,6 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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const double s1 = ce_mat[ishell-ishell_start][0];
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if (s1 == 0.0) continue;
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const double s2 = ce_mat[ishell-ishell_start][1];
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const double s3 = ce_mat[ishell-ishell_start][2];
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const double s4 = ce_mat[ishell-ishell_start][3];
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const double s5 = ce_mat[ishell-ishell_start][4];
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const int64_t k = ao_index[ishell];
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double* restrict const ao_vgl_1 = ao_vgl + ipoint*5*ao_num + k;
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@ -6654,6 +6654,22 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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double* restrict const ao_vgl_4 = ao_vgl_1 + (ao_num<<1) + ao_num;
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double* restrict const ao_vgl_5 = ao_vgl_1 + (ao_num<<2);
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if (s1 == 0.0) {
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for (int64_t il=0 ; il<n ; ++il) {
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ao_vgl_1[il] = 0.0;
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ao_vgl_2[il] = 0.0;
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ao_vgl_3[il] = 0.0;
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ao_vgl_4[il] = 0.0;
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ao_vgl_5[il] = 0.0;
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}
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continue;
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}
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const double s2 = ce_mat[ishell-ishell_start][1];
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const double s3 = ce_mat[ishell-ishell_start][2];
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const double s4 = ce_mat[ishell-ishell_start][3];
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const double s5 = ce_mat[ishell-ishell_start][4];
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double* restrict poly_vgl_1 = NULL;
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double* restrict poly_vgl_2 = NULL;
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double* restrict poly_vgl_3 = NULL;
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@ -6726,7 +6742,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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break;
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default:
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#ifdef HAVE_OPENMP
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#pragma omp simd simdlen(8)
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#pragma omp simd
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#endif
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for (int il=0 ; il<n ; ++il) {
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ao_vgl_1[il] = poly_vgl_1[il] * s1 * f[il];
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@ -6900,7 +6916,9 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
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qmckl_exit_code rc;
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/* Provide required data */
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#ifndef HAVE_HPC
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#ifdef HAVE_HPC
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#else
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rc = qmckl_provide_ao_basis_shell_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
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@ -6941,6 +6959,40 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
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ctx->ao_basis.expo_per_nucleus,
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ctx->ao_basis.coef_per_nucleus,
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ctx->ao_basis.ao_vgl);
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/* DEBUG
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rc = qmckl_provide_ao_basis_shell_vgl(context);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
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}
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int64_t K= ctx->ao_basis.ao_num * 5 * ctx->point.num;
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double* check = malloc(K*sizeof(double));
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rc = qmckl_compute_ao_vgl_doc(context,
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ctx->ao_basis.ao_num,
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ctx->ao_basis.shell_num,
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ctx->point.num,
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ctx->nucleus.num,
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ctx->point.coord.data,
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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ctx->ao_basis.shell_vgl,
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check);
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for (int64_t i=0 ; i<K ; ++i) {
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if (fabs(check[i] - ctx->ao_basis.ao_vgl[i]) > 1.e-10) {
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int a, b, c;
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a = i/(ctx->ao_basis.ao_num*5);
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b = (i-a*ctx->ao_basis.ao_num*5)/ctx->ao_basis.ao_num;
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c = (i-a*ctx->ao_basis.ao_num*5 -b*ctx->ao_basis.ao_num);
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printf("%d: %d, %d, %d, %e %e\n", i, a, b, c, check[i], ctx->ao_basis.ao_vgl[i]);
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}
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}
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*/
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/*
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} else if (ctx->ao_basis.type == 'S') {
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rc = qmck_compute_ao_vgl_hpc_slater(context,
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