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https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Fix bug in HPC AOs
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73399e24ec
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@ -222,13 +222,13 @@ AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])],
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if test "$ok" = "yes"; then
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if test "$GCC" = "yes"; then
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CFLAGS="$CFLAGS \
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-Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \
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-g -Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \
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-Wpointer-arith -Wcast-align -Wpedantic -Wextra -Walloc-zero -Werror \
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"
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fi
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if test "$GFC" = "yes"; then
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FCFLAGS="$FCFLAGS \
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-fcheck=all -Waliasing -Wampersand -Wconversion \
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-g -fcheck=all -Waliasing -Wampersand -Wconversion \
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-Wsurprising -ffpe-trap=zero,overflow,underflow \
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-Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \
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-Wreal-q-constant -Wuninitialized -fbacktrace -finit-real=nan"
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@ -4605,7 +4605,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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VGL[0 ] = 1.0;
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VGL[ldv ] = 0.0;
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VGL[ldv<<1 ] = 0.0;
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VGL[(ldv<<2)-1] = 0.0;
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VGL[(ldv<<1)+ldv] = 0.0;
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VGL[ldv<<2 ] = 0.0;
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m=1;
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break;
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@ -4622,7 +4622,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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} else {
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int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+3*ldl};
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int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
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l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
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l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
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l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
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@ -4646,7 +4646,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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double* const vgl1 = VGL;
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double* const vgl2 = VGL + ldv;
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double* const vgl3 = VGL + (ldv << 1);
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double* const vgl4 = VGL + 3*ldv;
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double* const vgl4 = VGL + ldv + (ldv << 1);
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double* const vgl5 = VGL + (ldv << 2);
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for (int32_t k=0 ; k<4 ; ++k) {
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@ -4747,12 +4747,6 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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m=10;
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break;
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}
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/*
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case 3:
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{
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if (ldv < 20) return QMCKL_INVALID_ARG_9;
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}
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,*/
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default:
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{
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const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6;
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@ -4760,17 +4754,18 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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double* const vgl1 = VGL;
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double* const vgl2 = VGL + ldv;
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double* const vgl3 = VGL + (ldv << 1);
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double* const vgl4 = VGL + 3*ldv;
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double* const vgl5 = VGL + (ldv << 2);
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double* const vgl3 = VGL + (ldv<<1);
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double* const vgl4 = VGL + ldv + (ldv<<1);
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double* const vgl5 = VGL + (ldv<<2);
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const double Y[3] = { X[0]-R[0],
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X[1]-R[1],
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X[2]-R[2] };
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assert(size_max > lmax+3);
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double pows[3][size_max];
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for (int32_t i=0 ; i<=2 ; ++i) {
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for (int32_t i=0 ; i<3 ; ++i) {
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pows[0][i] = 1.0;
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pows[1][i] = 1.0;
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pows[2][i] = 1.0;
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@ -4782,9 +4777,9 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
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pows[2][i] = pows[2][i-1] * Y[2];
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}
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int32_t* l[24];
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int32_t* l[size_max];
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for (int32_t i=0 ; i<size_max ; ++i) {
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l[i] = L + i*ldl;
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l[i] = &(L[i*ldl]);
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}
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for (int32_t i=0 ; i<4 ; ++i) {
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@ -5040,13 +5035,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
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double X[3] = { 1.1, 2.2, 3.3 };
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double R[3] = { 0.2, 1.1, 3.0 };
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int32_t ldv[4] = {1, 4, 10, 20};
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for (int32_t ldl=3 ; ldl<5 ; ++ldl) {
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int32_t ldv[8] = {1, 4, 10, 20, 35, 56, 84, 120};
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for (int32_t ldl=3 ; ldl<=5 ; ++ldl) {
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int64_t n;
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int32_t L0[24][ldl];
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int32_t L1[24][ldl];
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int32_t L0[200][ldl];
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int32_t L1[200][ldl];
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printf("ldl=%d\n", ldl);
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for (int32_t lmax=0 ; lmax<=3 ; lmax++) {
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for (int32_t lmax=0 ; lmax<=7 ; lmax++) {
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double VGL0[5][ldv[lmax]];
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double VGL1[5][ldv[lmax]];
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memset(&L0[0][0], 0, sizeof(L0));
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@ -5237,7 +5232,7 @@ end function qmckl_compute_ao_vgl_doc_f
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#+end_src
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** HPC version
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#+NAME: qmckl_ao_vgl_args_hpc
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#+NAME: qmckl_ao_vgl_args_hpc_gaussian
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| Variable | Type | In/Out | Description |
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|-----------------------+--------------------------------+--------+----------------------------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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@ -5262,7 +5257,7 @@ end function qmckl_compute_ao_vgl_doc_f
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_compute_ao_vgl_hpc (
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qmckl_compute_ao_vgl_hpc_gaussian (
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const qmckl_context context,
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const int64_t ao_num,
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const int64_t shell_num,
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@ -5283,8 +5278,8 @@ qmckl_compute_ao_vgl_hpc (
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const double* coef_normalized,
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double* const ao_vgl )
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{
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int32_t lstart[24];
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for (int32_t l=0 ; l<24 ; ++l) {
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int32_t lstart[32];
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for (int32_t l=0 ; l<32 ; ++l) {
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lstart[l] = l*(l+1)*(l+2)/6;
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}
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@ -5398,7 +5393,6 @@ qmckl_compute_ao_vgl_hpc (
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const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl];
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for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
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/* /!\ Gaussian fuctions */
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int64_t nidx = 0;
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const int64_t iprim_start = shell_prim_index[ishell];
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const int64_t iprim_end = shell_prim_index[ishell] + shell_prim_num[ishell];
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@ -5429,6 +5423,7 @@ qmckl_compute_ao_vgl_hpc (
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const double s4 = s6_*z;
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const double s5 = s5_;
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const int32_t l = shell_ang_mom[ishell];
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const int32_t n = lstart[l+1]-lstart[l];
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const int64_t k = ao_index[ishell];
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@ -5550,7 +5545,7 @@ qmckl_compute_ao_vgl_hpc (
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double* const ao_vgl );
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_ao_vgl_hpc (
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qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian (
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const qmckl_context context,
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const int64_t ao_num,
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const int64_t shell_num,
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@ -5691,7 +5686,8 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
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ctx->ao_basis.ao_vgl = ao_vgl;
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}
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#ifdef HAVE_HPC
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rc = qmckl_compute_ao_vgl_hpc(context,
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if (ctx->ao_basis.type == 'G') {
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rc = qmckl_compute_ao_vgl_hpc_gaussian(context,
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ctx->ao_basis.ao_num,
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ctx->ao_basis.shell_num,
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ctx->ao_basis.prim_num,
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@ -5710,6 +5706,45 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
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ctx->ao_basis.exponent,
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ctx->ao_basis.coefficient_normalized,
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ctx->ao_basis.ao_vgl);
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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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ctx->ao_basis.ao_num,
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ctx->ao_basis.shell_num,
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ctx->ao_basis.prim_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.shell_prim_index,
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ctx->ao_basis.shell_prim_num,
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ctx->ao_basis.ao_factor,
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ctx->ao_basis.exponent,
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ctx->ao_basis.coefficient_normalized,
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ctx->ao_basis.ao_vgl);
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,*/
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} else {
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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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ctx->ao_basis.ao_vgl);
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}
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#else
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rc = qmckl_compute_ao_vgl_doc(context,
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ctx->ao_basis.ao_num,
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