mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 10:06:09 +01:00
Added test to set basis set parameters
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5c285dcdb6
commit
afd3f6ae7a
@ -163,8 +163,7 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
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and terminated by a ~'\0'~ character (C convention).
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- Complex numbers can be represented by an array of 2 floats.
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- Boolean variables are stored as integers, ~1~ for ~true~ and ~0~ for ~false~
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- Floating point variables should be by default
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- ~double~ unless explicitly mentioned
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- Floating point variables should be by default ~double~ unless explicitly mentioned
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- integers used for counting should always be ~int64_t~
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To facilitate the use in other languages than C, we will provide some
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@ -265,15 +264,3 @@ cppcheck --addon=cert --enable=all *.c &> cppcheck.out
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QMCkl is a general purpose library, multiple algorithms should be
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implemented adapted to different problem sizes.
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** Rules for the API
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- =stdint= should be used for integers (=int32_t=, =int64_t=)
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- integers used for counting should always be =int64_t=
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- floats should be by default =double=, unless explicitly mentioned
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- pointers are converted to =int64_t= to increase portability
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208
src/qmckl_ao.org
208
src/qmckl_ao.org
@ -116,7 +116,7 @@ shell_center = [1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2]
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shell_ang_mom = ['S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D']
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shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
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shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
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prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
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shell_prim_index = [1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20]
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exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
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1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
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0.3258, 0.1027, 1.407, 0.388, 1.057]
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@ -134,7 +134,7 @@ typedef struct qmckl_ao_basis_struct {
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int64_t shell_num;
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int64_t prim_num;
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int64_t * shell_center;
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int32_t * shell_ang_mom;
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char * 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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@ -145,36 +145,41 @@ typedef struct qmckl_ao_basis_struct {
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#+end_src
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The ~uninitialized~ integer contains one bit set to one for each
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initialization function which has not bee called. When it is equal
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to zero, the struct is initialized and ~provided == 1~.
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initialization function which has not bee called. It becomes equal
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to zero after all initialization functions have been called. The
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struct is then initialized and ~provided == 1~.
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** Access functions
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Access to scalars copies the values at the passed address, and
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for array values a pointer to the array is returned.
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#+begin_src c :comments org :tangle (eval h_private_func)
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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_shell_center (const qmckl_context context);
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char* 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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int64_t* qmckl_get_ao_basis_shell_prim_index (const qmckl_context context);
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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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#+end_src
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#+begin_src c :comments org :tangle (eval h_func)
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char qmckl_get_ao_basis_type (qmckl_context context);
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int64_t qmckl_get_ao_basis_shell_num (qmckl_context context);
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int64_t qmckl_get_ao_basis_prim_num (qmckl_context context);
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int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context);
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int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context);
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int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context);
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double* qmckl_get_ao_basis_shell_factor (qmckl_context context);
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double* qmckl_get_ao_basis_exponent (qmckl_context context);
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double* qmckl_get_ao_basis_coefficient (qmckl_context context);
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int32_t qmckl_ao_basis_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+begin_src c
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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char qmckl_get_ao_basis_type (qmckl_context context) {
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char qmckl_get_ao_basis_type (const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return (char) 0;
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@ -185,7 +190,7 @@ char qmckl_get_ao_basis_type (qmckl_context context) {
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int32_t mask = 1;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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if ( (ctx->ao_basis.uninitialized & mask) != 0) {
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return (char) 0;
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}
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@ -194,7 +199,7 @@ char qmckl_get_ao_basis_type (qmckl_context context) {
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}
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int64_t qmckl_get_ao_basis_shell_num (qmckl_context context) {
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int64_t qmckl_get_ao_basis_shell_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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@ -204,16 +209,16 @@ int64_t qmckl_get_ao_basis_shell_num (qmckl_context context) {
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int32_t mask = 1 << 1;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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.shell_num != (int64_t) 0);
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assert (ctx->ao_basis.shell_num > (int64_t) 0);
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return ctx->ao_basis.shell_num;
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}
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int64_t qmckl_get_ao_basis_prim_num (qmckl_context context) {
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int64_t qmckl_get_ao_basis_prim_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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@ -223,16 +228,16 @@ int64_t qmckl_get_ao_basis_prim_num (qmckl_context context) {
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int32_t mask = 1 << 2;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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.prim_num != (int64_t) 0);
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assert (ctx->ao_basis.prim_num > (int64_t) 0);
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return ctx->ao_basis.prim_num;
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}
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int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) {
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int64_t* qmckl_get_ao_basis_shell_center (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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@ -242,7 +247,7 @@ int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) {
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int32_t mask = 1 << 3;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -251,7 +256,7 @@ int64_t* qmckl_get_ao_basis_shell_center (qmckl_context context) {
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}
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int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) {
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char* qmckl_get_ao_basis_shell_ang_mom (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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@ -261,7 +266,7 @@ int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) {
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int32_t mask = 1 << 4;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -270,7 +275,7 @@ int32_t* qmckl_get_ao_basis_shell_ang_mom (qmckl_context context) {
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}
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int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) {
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int64_t* qmckl_get_ao_basis_shell_prim_num (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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@ -280,7 +285,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) {
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int32_t mask = 1 << 5;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -289,7 +294,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_num (qmckl_context context) {
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}
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int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) {
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int64_t* qmckl_get_ao_basis_shell_prim_index (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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@ -299,7 +304,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) {
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int32_t mask = 1 << 6;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -308,7 +313,7 @@ int64_t* qmckl_get_ao_basis_shell_prim_index (qmckl_context context) {
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}
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double* qmckl_get_ao_basis_shell_factor (qmckl_context context) {
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double* qmckl_get_ao_basis_shell_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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@ -318,7 +323,7 @@ double* qmckl_get_ao_basis_shell_factor (qmckl_context context) {
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int32_t mask = 1 << 7;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -327,7 +332,7 @@ double* qmckl_get_ao_basis_shell_factor (qmckl_context context) {
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}
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double* qmckl_get_ao_basis_exponent (qmckl_context context) {
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double* qmckl_get_ao_basis_exponent (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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@ -338,7 +343,7 @@ double* qmckl_get_ao_basis_exponent (qmckl_context context) {
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int32_t mask = 1 << 8;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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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@ -347,7 +352,7 @@ double* qmckl_get_ao_basis_exponent (qmckl_context context) {
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}
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double* qmckl_get_ao_basis_coefficient (qmckl_context context) {
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double* qmckl_get_ao_basis_coefficient (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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@ -357,13 +362,26 @@ double* qmckl_get_ao_basis_coefficient (qmckl_context context) {
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int32_t mask = 1 << 9;
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if (ctx->ao_basis.uninitialized &= mask != 0) {
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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.coefficient != NULL);
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return ctx->ao_basis.coefficient;
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}
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int32_t qmckl_ao_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return 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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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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@ -375,9 +393,10 @@ double* qmckl_get_ao_basis_coefficient (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_shell_prim_index (qmckl_context context, const int64_t * shell_prim_index);
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qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_center);
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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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qmckl_exit_code qmckl_set_ao_basis_shell_center (qmckl_context context, const int64_t * shell_prim_num);
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qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom (qmckl_context context, const char * shell_ang_mom);
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qmckl_exit_code qmckl_set_ao_basis_shell_prim_num (qmckl_context context, const int64_t * shell_prim_num);
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qmckl_exit_code qmckl_set_ao_basis_shell_factor (qmckl_context context, const double * shell_factor);
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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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@ -394,7 +413,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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#+NAME:post2
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#+begin_src c
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ctx->ao_basis.uninitialized &= !(mask);
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ctx->ao_basis.uninitialized &= ~mask;
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if (ctx->ao_basis.uninitialized == 0) {
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ctx->ao_basis.provided = 1;
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@ -515,7 +534,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
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}
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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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qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const char* shell_ang_mom) {
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<<pre2>>
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int32_t mask = 1 << 4;
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@ -539,8 +558,8 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const i
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = shell_num * sizeof(int64_t);
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int32_t* new_array = (int32_t*) qmckl_malloc(context, mem_info);
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mem_info.size = shell_num * sizeof(char);
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char* new_array = (char*) 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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@ -763,6 +782,101 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
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#+end_src
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** Fortran interfaces
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#+NAME: qmckl_ao_power_args
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| qmckl_context | context | in | Global state |
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| int64_t | n | in | Number of values |
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| double | X[n] | in | Array containing the input values |
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| int32_t | LMAX[n] | in | Array containing the maximum power for each value |
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| double | P[n][ldp] | out | Array containing all the powers of ~X~ |
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| int64_t | ldp | in | Leading dimension of array ~P~ |
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** Test
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#+begin_src c :tangle (eval c_test)
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/* Reference input data */
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char typ = 'G';
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#define shell_num ((int64_t) 12)
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#define prim_num ((int64_t) 20)
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int64_t shell_center [shell_num] =
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{ 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2 };
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char shell_ang_mom [shell_num] =
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{ 'S', 'S', 'S', 'P', 'P', 'D', 'S', 'S', 'S', 'P', 'P', 'D' };
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double shell_factor [shell_num] =
|
||||
{ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1. };
|
||||
|
||||
int64_t shell_prim_num [shell_num] =
|
||||
{5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1};
|
||||
|
||||
int64_t shell_prim_index [shell_num] =
|
||||
{1, 6, 7, 8, 9, 10, 11, 16, 17, 18, 19, 20};
|
||||
|
||||
double exponent [prim_num] =
|
||||
{ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027,
|
||||
1.407, 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027,
|
||||
0.3258, 0.1027, 1.407, 0.388, 1.057 };
|
||||
|
||||
double coefficient [prim_num] =
|
||||
{ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
||||
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
|
||||
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0 };
|
||||
/* --- */
|
||||
|
||||
qmckl_exit_code rc;
|
||||
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_type (context, typ);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_num (context, shell_num);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_prim_num (context, prim_num);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_center (context, shell_center);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_factor (context, shell_factor);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_center (context, shell_prim_num);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_exponent (context, exponent);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 0);
|
||||
|
||||
rc = qmckl_set_ao_basis_coefficient (context, coefficient);
|
||||
munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
||||
munit_assert_int(qmckl_ao_basis_provided(context), ==, 1);
|
||||
|
||||
#+end_src
|
||||
|
||||
* Polynomial part
|
||||
** Powers of $x-X_i$
|
||||
:PROPERTIES:
|
||||
@ -924,7 +1038,6 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||
double precision :: epsilon
|
||||
|
||||
epsilon = qmckl_get_numprec_epsilon(context)
|
||||
print *, epsilon
|
||||
|
||||
n = 100;
|
||||
LDP = 10;
|
||||
@ -1337,7 +1450,8 @@ int test_qmckl_ao_polynomial_vgl(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||
#+end_src
|
||||
|
||||
* Gaussian basis functions
|
||||
* Radial part
|
||||
** Gaussian basis functions
|
||||
|
||||
~qmckl_ao_gaussian_vgl~ computes the values, gradients and
|
||||
Laplacians at a given point of ~n~ Gaussian functions centered at
|
||||
@ -1546,8 +1660,10 @@ int test_qmckl_ao_gaussian_vgl(qmckl_context context);
|
||||
munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
|
||||
#+end_src
|
||||
|
||||
* TODO Slater basis functions
|
||||
** TODO Slater basis functions
|
||||
|
||||
** TODO Radial functions on a grid
|
||||
* Combining radial and polynomial parts
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user