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Addd AO functions
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org/qmckl_ao.org
157
org/qmckl_ao.org
@ -106,6 +106,9 @@ int main() {
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| ~exponent~ | ~[prim_num]~ | Array of exponents |
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| ~coefficient~ | ~[prim_num]~ | Array of coefficients |
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| ~prim_factor~ | ~[prim_num]~ | Normalization factors of the primtives |
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| ~ao_num~ | | Number of AOs |
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| ~ao_factor~ | ~[ao_num]~ | Normalization factor of the AO |
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| ~ao_cartesian~ | | If true, use polynomials. Otherwise, use spherical harmonics |
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Computed data:
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@ -177,18 +180,19 @@ prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.96109248497664
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#+begin_src c :comments org :tangle (eval h_private_type)
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typedef struct qmckl_ao_basis_struct {
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int32_t uninitialized;
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int64_t shell_num;
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int64_t prim_num;
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int64_t ao_num;
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int64_t * nucleus_index;
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int64_t * nucleus_shell_num;
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int32_t * shell_ang_mom;
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int64_t * shell_prim_num;
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int64_t * shell_prim_index;
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double * shell_factor;
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double * exponent ;
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double * coefficient ;
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double * prim_factor ;
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double * exponent;
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double * coefficient;
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double * prim_factor;
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double * ao_factor;
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int64_t * nucleus_prim_index;
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double * coefficient_normalized;
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@ -198,7 +202,10 @@ typedef struct qmckl_ao_basis_struct {
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int64_t primitive_vgl_date;
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double * shell_vgl;
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int64_t shell_vgl_date;
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int32_t uninitialized;
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bool provided;
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bool ao_cartesian;
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char type;
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} qmckl_ao_basis_struct;
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#+end_src
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@ -224,11 +231,10 @@ qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) {
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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ctx->ao_basis.uninitialized = (1 << 12) - 1;
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ctx->ao_basis.uninitialized = (1 << 14) - 1;
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/* Default values */
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/* ctx->ao_basis.
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,*/
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ctx->ao_basis.ao_cartesian = true;
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return QMCKL_SUCCESS;
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}
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@ -240,6 +246,7 @@ qmckl_exit_code qmckl_init_ao_basis(qmckl_context context) {
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char qmckl_get_ao_basis_type (const qmckl_context context);
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int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
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int64_t qmckl_get_ao_basis_prim_num (const qmckl_context context);
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int64_t qmckl_get_ao_basis_ao_num (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_nucleus_index (const qmckl_context context);
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int32_t* qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context);
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int64_t* qmckl_get_ao_basis_shell_prim_num (const qmckl_context context);
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@ -248,6 +255,7 @@ double* qmckl_get_ao_basis_shell_factor (const qmckl_context context);
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double* qmckl_get_ao_basis_exponent (const qmckl_context context);
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double* qmckl_get_ao_basis_coefficient (const qmckl_context context);
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double* qmckl_get_ao_basis_prim_factor (const qmckl_context context);
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double* qmckl_get_ao_basis_ao_factor (const qmckl_context context);
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#+end_src
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When all the data for the AOs have been provided, the following
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@ -494,6 +502,44 @@ double* qmckl_get_ao_basis_prim_factor (const qmckl_context context) {
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}
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int64_t qmckl_get_ao_basis_ao_num (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (int64_t) 0;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 12;
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if ( (ctx->ao_basis.uninitialized & mask) != 0) {
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return (int64_t) 0;
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}
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assert (ctx->ao_basis.ao_num > (int64_t) 0);
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return ctx->ao_basis.ao_num;
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}
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double* qmckl_get_ao_basis_ao_factor (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return NULL;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 13;
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if ( (ctx->ao_basis.uninitialized & mask) != 0) {
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return NULL;
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}
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assert (ctx->ao_basis.ao_factor != NULL);
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return ctx->ao_basis.ao_factor;
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}
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bool qmckl_ao_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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@ -505,6 +551,9 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
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return ctx->ao_basis.provided;
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}
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#+end_src
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** Initialization functions
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@ -516,6 +565,7 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
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qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t);
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qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num);
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qmckl_exit_code qmckl_set_ao_basis_prim_num (qmckl_context context, const int64_t prim_num);
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qmckl_exit_code qmckl_set_ao_basis_ao_num (qmckl_context context, const int64_t ao_num);
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qmckl_exit_code qmckl_set_ao_basis_nucleus_index (qmckl_context context, const int64_t * nucleus_index);
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qmckl_exit_code qmckl_set_ao_basis_nucleus_shell_num(qmckl_context context, const int64_t * nucleus_shell_num);
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qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, const int32_t * shell_ang_mom);
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@ -525,6 +575,8 @@ qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, con
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qmckl_exit_code qmckl_set_ao_basis_exponent (qmckl_context context, const double * exponent);
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qmckl_exit_code qmckl_set_ao_basis_coefficient (qmckl_context context, const double * coefficient);
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qmckl_exit_code qmckl_set_ao_basis_prim_factor (qmckl_context context, const double * prim_factor);
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qmckl_exit_code qmckl_set_ao_basis_ao_factor (qmckl_context context, const double * ao_factor);
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qmckl_exit_code qmckl_set_ao_basis_cartesian (qmckl_context context, const bool cartesian);
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#+end_src
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#+NAME:pre2
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@ -945,6 +997,7 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
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<<post2>>
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}
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qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const double* prim_factor) {
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<<pre2>>
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@ -986,6 +1039,83 @@ qmckl_exit_code qmckl_set_ao_basis_prim_factor(qmckl_context context, const dou
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<<post2>>
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}
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qmckl_exit_code qmckl_set_ao_basis_ao_num(qmckl_context context, const int64_t ao_num) {
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<<pre2>>
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if (ao_num <= 0) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_ao_basis_shell_num",
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"ao_num must be positive");
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}
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int64_t shell_num = qmckl_get_ao_basis_shell_num(context);
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if (ao_num < shell_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_set_ao_basis_shell_num",
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"ao_num < shell_num");
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}
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int32_t mask = 1 << 12;
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ctx->ao_basis.ao_num = ao_num;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_ao_basis_ao_factor(qmckl_context context, const double* ao_factor) {
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<<pre2>>
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int32_t mask = 1 << 13;
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const int64_t ao_num = qmckl_get_ao_basis_ao_num(context);
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if (ao_num == 0L) {
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return qmckl_failwith( context,
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QMCKL_FAILURE,
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"qmckl_set_ao_basis_ao_factor",
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"ao_num is not set");
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}
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if (ctx->ao_basis.ao_factor != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.ao_factor);
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if (rc != QMCKL_SUCCESS) {
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return qmckl_failwith( context, rc,
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"qmckl_set_ao_basis_ao_factor",
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NULL);
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}
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}
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ao_num * sizeof(double);
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double* new_array = (double*) qmckl_malloc(context, mem_info);
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if (new_array == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_set_ao_basis_ao_factor",
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NULL);
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}
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memcpy(new_array, ao_factor, mem_info.size);
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ctx->ao_basis.ao_factor = new_array;
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<<post2>>
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}
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qmckl_exit_code qmckl_set_ao_basis_cartesian(qmckl_context context, const bool t) {
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<<pre2>>
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int32_t mask = 1;
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ctx->ao_basis.ao_cartesian = t;
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<<post2>>
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}
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#+end_src
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When the basis set is completely entered, other data structures are
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@ -1273,8 +1403,9 @@ assert(rc == QMCKL_SUCCESS);
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assert(qmckl_nucleus_provided(context));
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const int64_t shell_num = chbrclf_shell_num;
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const int64_t prim_num = chbrclf_prim_num;
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const int64_t shell_num = chbrclf_shell_num;
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const int64_t prim_num = chbrclf_prim_num;
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const int64_t ao_num = chbrclf_ao_num;
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const int64_t * nucleus_index = &(chbrclf_basis_nucleus_index[0]);
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const int64_t * nucleus_shell_num = &(chbrclf_basis_nucleus_shell_num[0]);
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const int32_t * shell_ang_mom = &(chbrclf_basis_shell_ang_mom[0]);
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@ -1284,6 +1415,7 @@ const double * shell_factor = &(chbrclf_basis_shell_factor[0]);
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const double * exponent = &(chbrclf_basis_exponent[0]);
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const double * coefficient = &(chbrclf_basis_coefficient[0]);
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const double * prim_factor = &(chbrclf_basis_prim_factor[0]);
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const double * ao_factor = &(chbrclf_basis_ao_factor[0]);
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char typ = 'G';
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@ -1335,6 +1467,13 @@ assert(!qmckl_ao_basis_provided(context));
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rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_ao_basis_ao_num(context, ao_num);
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assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
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assert(rc == QMCKL_SUCCESS);
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assert(qmckl_ao_basis_provided(context));
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#+end_src
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@ -38,7 +38,7 @@ Br -1.218470 -0.187436 -0.028227
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#+END_example
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Nuclear coordinates are stored in atomic units in transposed format.
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#+begin_src c :tangle ../tests/chbrclf.h
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#define chbrclf_nucl_num ((int64_t) 5)
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@ -526,15 +526,16 @@ F 1
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#+begin_src c :tangle ../tests/chbrclf.h
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#define chbrclf_shell_num 72
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#define chbrclf_prim_num 297
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#define chbrclf_ao_num 263
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int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 27, 53};
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int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19};
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int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] =
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{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
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{0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
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0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
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2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
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2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
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int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] =
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{10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
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@ -553,7 +554,38 @@ double chbrclf_basis_shell_factor[chbrclf_shell_num] =
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{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
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double chbrclf_basis_ao_factor[chbrclf_ao_num] =
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{1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
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1., 1., 1.};
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int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] =
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{0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,
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10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13,
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13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20,
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20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 24, 25, 26, 27, 28,
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28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 32, 32, 33, 33, 33,
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33, 33, 33, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36,
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36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44,
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44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49,
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49, 49, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52,
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52, 52, 52, 52, 52, 52, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 60, 61, 61,
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61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 66, 66, 66, 67,
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67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 70, 70, 70,
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70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71};
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double chbrclf_basis_exponent[chbrclf_prim_num] =
|
||||
{8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
|
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@ -1017,7 +1049,7 @@ double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
|
||||
|
||||
* N2
|
||||
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
Ramon Panades Baruetta. The coordinates and Jastrow coefficients
|
||||
have been taken from his fork of IRPJast. The core electrons are
|
||||
treated by pseudopotentials thus excluded from the actual calculation.
|
||||
@ -1037,7 +1069,7 @@ N2
|
||||
#+END_example
|
||||
|
||||
Nuclear coordinates are stored in atomic units in transposed format.
|
||||
|
||||
|
||||
#+begin_src c :tangle ../tests/n2.h
|
||||
#define n2_nucl_num ((int64_t) 2)
|
||||
|
||||
@ -1061,11 +1093,11 @@ double n2_nucl_coord[3][n2_nucl_num] =
|
||||
#define n2_walk_num ((int64_t) 1)
|
||||
|
||||
double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
|
||||
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
|
||||
{-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
|
||||
{-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
|
||||
{ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
|
||||
{-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
|
||||
{ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
|
||||
{-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
|
||||
{-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
|
||||
{ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
|
||||
@ -1075,25 +1107,25 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
|
||||
#+end_src
|
||||
|
||||
** Jastrow related data
|
||||
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
|
||||
This test is mainly for the Jastrow factor and was supplied by
|
||||
Ramon Panades Baruetta.
|
||||
|
||||
#+begin_src c :tangle ../tests/n2.h
|
||||
/* Jastrow related */
|
||||
|
||||
#define n2_type_nucl_num ((int64_t) 1)
|
||||
#define n2_aord_num ((int64_t) 5)
|
||||
#define n2_bord_num ((int64_t) 5)
|
||||
#define n2_cord_num ((int64_t) 23)
|
||||
#define n2_type_nucl_num ((int64_t) 1)
|
||||
#define n2_aord_num ((int64_t) 5)
|
||||
#define n2_bord_num ((int64_t) 5)
|
||||
#define n2_cord_num ((int64_t) 23)
|
||||
#define n2_dim_cord_vec ((int64_t) 23)
|
||||
|
||||
int64_t n2_type_nucl_vector[n2_nucl_num] = {
|
||||
1,
|
||||
1};
|
||||
|
||||
double n2_aord_vector[n2_aord_num + 1][n2_type_nucl_num] = {
|
||||
{ 0. },
|
||||
double n2_aord_vector[n2_aord_num + 1][n2_type_nucl_num] = {
|
||||
{ 0. },
|
||||
{ 0. },
|
||||
{-0.380512},
|
||||
{-0.157996},
|
||||
@ -1105,11 +1137,11 @@ double n2_bord_vector[n2_bord_num + 1] = {
|
||||
0.15366 ,
|
||||
0.0672262 ,
|
||||
0.02157 ,
|
||||
0.0073096 ,
|
||||
0.0073096 ,
|
||||
0.002866 };
|
||||
|
||||
double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = {
|
||||
{ 5.717020e-01},
|
||||
double n2_cord_vector[n2_cord_num][n2_type_nucl_num] = {
|
||||
{ 5.717020e-01},
|
||||
{-5.142530e-01},
|
||||
{-5.130430e-01},
|
||||
{ 9.486000e-03},
|
||||
@ -1155,11 +1187,11 @@ double n2_cord_vector_full[n2_dim_cord_vec][n2_nucl_num] = {
|
||||
{ 2.614000e-03, 2.614000e-03},
|
||||
{-1.477000e-03, -1.477000e-03},
|
||||
{-1.137000e-03, -1.137000e-03},
|
||||
{-4.010475e-02, -4.010475e-02},
|
||||
{-4.010475e-02, -4.010475e-02},
|
||||
{ 6.106710e-03, 6.106710e-03}};
|
||||
|
||||
double n2_lkpm_of_cindex[4][n2_dim_cord_vec] = {
|
||||
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
|
||||
{1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
|
||||
{1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
|
||||
{4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
|
||||
{2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
|
||||
|
||||
Loading…
Reference in New Issue
Block a user