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Documentation in MOs
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org/qmckl_mo.org
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org/qmckl_mo.org
@ -3,16 +3,16 @@
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#+INCLUDE: ../tools/lib.org
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The molecular orbitals (MOs) are defined in the basis of AOs along with a AO to MO
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coefficient matrix \[C\]. Using these coefficients (e.g. from Hartree Fock SCF method)
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coefficient matrix $C$. Using these coefficients (e.g. from Hartree Fock method)
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the MOs are defined as follows:
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\[
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\phi_i(\mathbf{r}) = C_i * \chi_i (\mathbf{r})
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\]
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In this section we demonstrate how to use the QMCkl specific DGEMM
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function to calculate the MOs.
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By default, all the MOs are computed. A subset of MOs can be selected
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for computation, for example to remove computation of the useless
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virtual MOs present in a MO coefficient matrix.
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* Headers :noexport:
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@ -84,11 +84,11 @@ int main() {
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The following arrays are stored in the context:
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|-----------------+--------------------+----------------------------------------|
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| ~mo_num~ | | Number of MOs |
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| ~coefficient~ | ~[mo_num][ao_num]~ | Orbital coefficients |
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| ~coefficient_t~ | ~[ao_num][mo_num]~ | Transposed of the Orbital coefficients |
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|-----------------+--------------------+----------------------------------------|
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|-------------------+--------------------+----------------------------------------|
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| ~mo_num~ | | Number of MOs |
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| ~coefficient~ | ~[mo_num][ao_num]~ | MO coefficients |
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| ~coefficient_t~ | ~[ao_num][mo_num]~ | Transposed of the Orbital coefficients |
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|-------------------+--------------------+----------------------------------------|
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Computed data:
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@ -103,7 +103,7 @@ int main() {
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#+begin_src c :comments org :tangle (eval h_private_type)
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typedef struct qmckl_mo_basis_struct {
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int64_t mo_num;
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int64_t mo_num;
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double * restrict coefficient;
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double * restrict coefficient_t;
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@ -144,150 +144,6 @@ qmckl_exit_code qmckl_init_mo_basis(qmckl_context context) {
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}
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num);
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#+end_src
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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_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1;
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if ( (ctx->mo_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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}
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assert (ctx->mo_basis.mo_num > (int64_t) 0);
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,*mo_num = ctx->mo_basis.mo_num;
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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if ( (ctx->ao_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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}
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if (coefficient == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_mo_basis_coefficient",
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"NULL pointer");
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}
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if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_coefficient",
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"Array too small. Expected mo_num * ao_num");
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}
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assert (ctx->mo_basis.coefficient != NULL);
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memcpy(coefficient, ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double));
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return QMCKL_SUCCESS;
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}
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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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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_mo_basis_provided (const qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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bool qmckl_mo_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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return ctx->mo_basis.provided;
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}
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#+end_src
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*** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
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mo_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(out) :: mo_num
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end function qmckl_get_mo_basis_mo_num
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end interface
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_coefficient(context, &
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coefficient, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: coefficient(*)
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integer (c_int64_t) , intent(in), value :: size_max
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end function qmckl_get_mo_basis_coefficient
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end interface
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#+end_src
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** Initialization functions
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To set the basis set, all the following functions need to be
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@ -431,6 +287,151 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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}
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num);
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#+end_src
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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_get_mo_basis_mo_num (const qmckl_context context,
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int64_t* mo_num)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1;
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if ( (ctx->mo_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_mo_num",
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NULL);
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}
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assert (ctx->mo_basis.mo_num > (int64_t) 0);
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,*mo_num = ctx->mo_basis.mo_num;
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return QMCKL_SUCCESS;
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}
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#+end_src
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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qmckl_exit_code
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qmckl_get_mo_basis_coefficient (const qmckl_context context,
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double* const coefficient,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int32_t mask = 1 << 1;
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if ( (ctx->mo_basis.uninitialized & mask) != 0) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_get_mo_basis_coefficient",
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NULL);
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}
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if (coefficient == NULL) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_2,
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"qmckl_get_mo_basis_coefficient",
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"NULL pointer");
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}
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if (size_max < ctx->ao_basis.ao_num * ctx->mo_basis.mo_num) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_mo_basis_coefficient",
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"Array too small: expected mo_num * ao_num.");
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}
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assert (ctx->mo_basis.coefficient != NULL);
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memcpy(coefficient, ctx->mo_basis.coefficient,
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ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double));
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return QMCKL_SUCCESS;
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}
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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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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_mo_basis_provided (const qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :exports none
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bool qmckl_mo_basis_provided(const qmckl_context context) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return false;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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return ctx->mo_basis.provided;
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}
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#+end_src
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*** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
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mo_num) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(out) :: mo_num
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end function qmckl_get_mo_basis_mo_num
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end interface
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_coefficient(context, &
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coefficient, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: coefficient(*)
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integer (c_int64_t) , intent(in), value :: size_max
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end function qmckl_get_mo_basis_coefficient
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end interface
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#+end_src
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* Computation
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** Computation of MOs: values only
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