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New way to compute the nucleus range
This commit is contained in:
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org/qmckl_ao.org
269
org/qmckl_ao.org
@ -144,16 +144,16 @@ int main() {
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The following data is computed when the basis is finalized:
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The following data is computed when the basis is finalized:
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|---------------------------+-----------------------+----------------------------------------------------------------------|
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|---------------------------+-----------------------+-----------------------------------------------------------------------------|
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| Variable | Type | Description |
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| Variable | Type | Description |
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|---------------------------+-----------------------+----------------------------------------------------------------------|
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|---------------------------+-----------------------+-----------------------------------------------------------------------------|
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| ~nucleus_prim_index~ | ~int64_t[nucl_num+1]~ | Index of the first primitive of each nucleus |
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| ~nucleus_prim_index~ | ~int64_t[nucl_num+1]~ | Index of the first primitive of each nucleus |
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| ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | Maximum angular momentum of each nucleus |
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| ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | Maximum angular momentum of each nucleus |
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| ~coefficient_normalized~~ | ~double[prim_num]~ | Normalized array of coefficients |
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| ~coefficient_normalized~~ | ~double[prim_num]~ | Normalized array of coefficients |
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| ~ao_ang_mom~ | ~int32_t[ao_num]~ | Angular momentum of the shell to which the AO belongs |
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| ~ao_ang_mom~ | ~int32_t[ao_num]~ | Angular momentum of the shell to which the AO belongs |
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| ~ao_nucl~ | ~int64_t[ao_num]~ | Nucleus on which the AO is centered |
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| ~ao_nucl~ | ~int64_t[ao_num]~ | Nucleus on which the AO is centered |
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| ~nucleus_range~ | ~double[nucl_num]~ | Distance beyond which all AOs are zero |
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| ~nucleus_range~ | ~double[nucl_num*53]~ | Used to compute the distance beyond which all Gaussian AOs are zero, depending on the precision |
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|---------------------------+-----------------------+----------------------------------------------------------------------|
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|---------------------------+-----------------------+-----------------------------------------------------------------------------|
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For H_2 with the following basis set,
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For H_2 with the following basis set,
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@ -2683,12 +2683,11 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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}
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}
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}
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}
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/* Find distance beyond which all AOs are zero.
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The distance is obtained by sqrt(-log(epsilon)*range) */
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/* Find distance beyond which all AOs are zero. */
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{
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{
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if (ctx->ao_basis.type == 'G') {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->nucleus.num * sizeof(double);
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mem_info.size = ctx->nucleus.num * 53 * sizeof(double);
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ctx->ao_basis.nucleus_range = (double *) qmckl_malloc(context, mem_info);
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ctx->ao_basis.nucleus_range = (double *) qmckl_malloc(context, mem_info);
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@ -2699,21 +2698,27 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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NULL);
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NULL);
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}
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}
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for (int64_t inucl=0 ; inucl < ctx->nucleus.num ; ++inucl) {
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for (int64_t i=0 ; i<ctx->nucleus.num * 53 ; ++i) {
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ctx->ao_basis.nucleus_range[inucl] = 0.;
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ctx->ao_basis.nucleus_range[i] = 50.;
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for (int64_t ishell=ctx->ao_basis.nucleus_index[inucl] ;
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ishell < ctx->ao_basis.nucleus_index[inucl] + ctx->ao_basis.nucleus_shell_num[inucl] ;
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++ishell) {
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for (int64_t iprim=ctx->ao_basis.shell_prim_index[ishell] ;
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iprim < ctx->ao_basis.shell_prim_index[ishell] + ctx->ao_basis.shell_prim_num[ishell] ;
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++iprim) {
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double range = 1./ctx->ao_basis.exponent[iprim];
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ctx->ao_basis.nucleus_range[inucl] =
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ctx->ao_basis.nucleus_range[inucl] > range ?
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ctx->ao_basis.nucleus_range[inucl] : range;
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}
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}
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}
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}
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if (ctx->ao_basis.type == 'G') {
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rc = qmckl_compute_nucleus_range_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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nucl_num,
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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_max_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.shell_ang_mom,
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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.nucleus_range);
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}
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}
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}
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}
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@ -3518,21 +3523,6 @@ assert(0 == test_qmckl_ao_gaussian_vgl(context));
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** TODO General functions for Slater basis functions :noexport:
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** TODO General functions for Slater basis functions :noexport:
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** TODO General functions for Radial functions on a grid :noexport:
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** TODO General functions for Radial functions on a grid :noexport:
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** TODO Helper functions to accelerate calculations :noexport:
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|--------------------------+---------------------+--------------------------------------------------------|
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| Variable | Type | Description |
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|--------------------------+---------------------+--------------------------------------------------------|
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| ~coefficient_normalized~ | ~double[prim_num]~ | Normalized primitive coefficients |
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| ~nucleus_prim_index~ | ~int64_t[nucl_num]~ | Index of the first primitive for each nucleus |
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| ~nucleus_max_ang_mom~ | ~int32_t[nucl_num]~ | Maximum angular momentum for each nucleus |
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| ~nucleus_range~ | ~double[nucl_num]~ | Distance beyond which all the AOs are zero |
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|--------------------------+---------------------+--------------------------------------------------------|
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| ~nucl_shell_index~ | ~int64_t[nucl_num]~ | Index of the first shell for each nucleus |
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| ~exponent_sorted~ | ~double[prim_num]~ | Array of exponents for sorted primitives |
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| ~coeff_norm_sorted~ | ~double[prim_num]~ | Array of normalized coefficients for sorted primitives |
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| ~prim_factor_sorted~ | ~double[prim_num]~ | Normalization factors of the sorted primtives |
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** Computation of primitives
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** Computation of primitives
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:PROPERTIES:
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:PROPERTIES:
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:Name: qmckl_compute_ao_basis_primitive_gaussian_vgl
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:Name: qmckl_compute_ao_basis_primitive_gaussian_vgl
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@ -3910,7 +3900,6 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
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info = QMCKL_SUCCESS
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info = QMCKL_SUCCESS
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! Don't compute exponentials when the result will be almost zero.
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! Don't compute exponentials when the result will be almost zero.
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! TODO : Use numerical precision here
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cutoff = -dlog(qmckl_get_numprec_epsilon(context))
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cutoff = -dlog(qmckl_get_numprec_epsilon(context))
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do ipoint = 1, point_num
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do ipoint = 1, point_num
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@ -3923,7 +3912,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
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r2 = x*x + y*y + z*z
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r2 = x*x + y*y + z*z
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if (r2 > cutoff*nucleus_range(inucl)) then
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if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
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cycle
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cycle
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end if
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end if
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@ -4058,7 +4047,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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ctx->nucleus.num,
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ctx->nucleus.num,
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ctx->ao_basis.nucleus_shell_num,
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ctx->ao_basis.nucleus_shell_num,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_range,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.shell_prim_index,
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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.shell_prim_num,
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ctx->point.coord.data,
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ctx->point.coord.data,
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@ -5344,6 +5333,168 @@ for (int32_t ldl=3 ; ldl<=5 ; ++ldl) {
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* Combining radial and polynomial parts
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* Combining radial and polynomial parts
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** Determination of nucleus ranges
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The range of a nucleus is defined as the distance beyond which all
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the AOs are zero, up to a given precision. For all possible numbers
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of bits of precision (1-53), a range is given.
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_nucleus_range_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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const int64_t prim_num,
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const int64_t nucl_num,
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const double* nucl_coord,
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const int64_t* nucleus_index,
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const int64_t* nucleus_shell_num,
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const int32_t* nucleus_max_ang_mom,
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const int64_t* shell_prim_index,
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const int64_t* shell_prim_num,
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const int32_t* shell_ang_mom,
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const double* ao_factor,
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const double* ao_expo,
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const double* coefficient_normalized,
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double* const nucleus_range);
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#+end_src
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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function qmckl_compute_nucleus_range_gaussian(context, &
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ao_num, shell_num, prim_num, nucl_num, &
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nucl_coord, nucleus_index, nucleus_shell_num, &
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nucleus_max_ang_mom, shell_prim_index, shell_prim_num, shell_ang_mom, &
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ao_factor, expo, coef_normalized, nucleus_range) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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use qmckl_constants
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use qmckl, only: qmckl_ao_polynomial_vgl, qmckl_get_numprec_epsilon
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implicit none
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integer (qmckl_context), intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: ao_num
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integer (c_int64_t) , intent(in) , value :: shell_num
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integer (c_int64_t) , intent(in) , value :: prim_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
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integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
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integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
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integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
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integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num)
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integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num)
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integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
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real (c_double ) , intent(in) :: ao_factor(ao_num)
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real (c_double ) , intent(in) :: expo(prim_num)
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real (c_double ) , intent(in) :: coef_normalized(prim_num)
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real (c_double ) , intent(out) :: nucleus_range(nucl_num,53)
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integer(qmckl_exit_code) :: info
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double precision :: e_coord(3), n_coord(3)
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integer*8 :: n_poly, iprim, iprim_start, iprim_end
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integer :: l, il, k, iprecision
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integer*8 :: ipoint, inucl, ishell
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integer*8 :: ishell_start, ishell_end
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integer :: lstart(0:20)
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double precision :: shell_vgl(3)
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double precision :: x, y, z, r2, ar2, two_a
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double precision :: vmax, cutoff, v
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double precision, allocatable :: poly_vgl(:,:), ao_vgl(:,:)
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integer , allocatable :: powers(:,:), ao_index(:)
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allocate(poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
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! Pre-computed data
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do l=0,20
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lstart(l) = l*(l+1)*(l+2)/6 +1
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end do
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k=1
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do inucl=1,nucl_num
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ishell_start = nucleus_index(inucl) + 1
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ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
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do ishell = ishell_start, ishell_end
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l = shell_ang_mom(ishell)
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ao_index(ishell) = k
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k = k + lstart(l+1) - lstart(l)
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end do
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end do
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info = QMCKL_SUCCESS
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n_coord(1) = 0.d0
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n_coord(2) = 0.d0
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n_coord(3) = 0.d0
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e_coord(2) = 0.d0
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e_coord(3) = 0.d0
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nucleus_range = 50.d0
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do inucl=1,nucl_num
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x = 50.d0
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do iprecision = 53,2,-1
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cutoff = 1.d0 / ( 2.d0** (iprecision-2) )
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vmax = 0.d0
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do while ( (vmax < cutoff) .and. (x > 0.d0) )
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x = x - .1d0
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vmax = 0.d0
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e_coord(1) = x
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r2 = x*x
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! Compute polynomials
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info = qmckl_ao_polynomial_vgl(context, e_coord, n_coord, &
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nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
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poly_vgl, 5_8)
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! Loop over shells
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ishell_start = nucleus_index(inucl) + 1
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ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
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do ishell = ishell_start, ishell_end
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shell_vgl(1) = 0.d0
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shell_vgl(2) = 0.d0
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shell_vgl(3) = 0.d0
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iprim_start = shell_prim_index(ishell) + 1
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iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
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do iprim = iprim_start, iprim_end
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ar2 = expo(iprim)*r2
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v = coef_normalized(iprim) * dexp(-ar2)
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two_a = -2.d0 * expo(iprim) * v
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shell_vgl(1) = shell_vgl(1) + v
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shell_vgl(2) = shell_vgl(2) + two_a * x
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shell_vgl(3) = shell_vgl(3) + two_a * (3.d0 - 2.d0*ar2)
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end do
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k = ao_index(ishell)
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l = shell_ang_mom(ishell)
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do il = lstart(l), lstart(l+1)-1
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vmax = max(vmax, poly_vgl(1,il) * shell_vgl(1) * ao_factor(k))
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vmax = max(vmax, ( poly_vgl(2,il) * shell_vgl(1) + poly_vgl(1,il) * shell_vgl(2) ) * ao_factor(k))
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vmax = max(vmax, ( poly_vgl(5,il) * shell_vgl(3) + poly_vgl(1,il) * shell_vgl(3) + &
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2.d0 * (poly_vgl(2,il) * shell_vgl(2) ) ) * ao_factor(k) )
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k = k+1
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end do
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end do
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end do
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nucleus_range(inucl,iprecision) = x
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end do
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end do
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deallocate(poly_vgl, powers)
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end function qmckl_compute_nucleus_range_gaussian
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#+end_src
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** Values only
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** Values only
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:PROPERTIES:
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:PROPERTIES:
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:Name: qmckl_compute_ao_value
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:Name: qmckl_compute_ao_value
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@ -5450,7 +5601,7 @@ function qmckl_compute_ao_value_doc(context, &
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r2 = x*x + y*y + z*z
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r2 = x*x + y*y + z*z
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if (r2 > cutoff*nucleus_range(inucl)) then
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if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
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cycle
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cycle
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end if
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end if
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@ -5628,7 +5779,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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const double z2 = z*z;
|
const double z2 = z*z;
|
||||||
const double r2 = x2 + y2 + z2;
|
const double r2 = x2 + y2 + z2;
|
||||||
|
|
||||||
if (r2 > cutoff * nucleus_range[inucl]) {
|
if (r2 > cutoff * nucleus_range[inucl]*nucleus_range[inucl]) {
|
||||||
continue;
|
continue;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -5946,7 +6097,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
@ -5991,7 +6142,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
@ -6014,7 +6165,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
@ -6237,7 +6388,7 @@ function qmckl_compute_ao_vgl_doc(context, &
|
|||||||
|
|
||||||
r2 = x*x + y*y + z*z
|
r2 = x*x + y*y + z*z
|
||||||
|
|
||||||
if (r2 > cutoff*nucleus_range(inucl)) then
|
if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
|
||||||
cycle
|
cycle
|
||||||
end if
|
end if
|
||||||
|
|
||||||
@ -6298,7 +6449,7 @@ end function qmckl_compute_ao_vgl_doc
|
|||||||
*** HPC version
|
*** HPC version
|
||||||
#+NAME: qmckl_ao_vgl_args_hpc_gaussian
|
#+NAME: qmckl_ao_vgl_args_hpc_gaussian
|
||||||
| Variable | Type | In/Out | Description |
|
| Variable | Type | In/Out | Description |
|
||||||
|-----------------------+--------------------------------+--------+----------------------------------------------|
|
|-----------------------+--------------------------------+--------+-------------------------------------------|
|
||||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||||
| ~ao_num~ | ~int64_t~ | in | Number of AOs |
|
| ~ao_num~ | ~int64_t~ | in | Number of AOs |
|
||||||
| ~shell_num~ | ~int64_t~ | in | Number of shells |
|
| ~shell_num~ | ~int64_t~ | in | Number of shells |
|
||||||
@ -6315,8 +6466,8 @@ end function qmckl_compute_ao_vgl_doc
|
|||||||
| ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell |
|
| ~shell_prim_index~ | ~int64_t[shell_num]~ | in | Index of the 1st primitive of each shell |
|
||||||
| ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell |
|
| ~shell_prim_num~ | ~int64_t[shell_num]~ | in | Number of primitives per shell |
|
||||||
| ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs |
|
| ~ao_factor~ | ~double[ao_num]~ | in | Normalization factor of the AOs |
|
||||||
| ~ao_expo~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells |
|
| ~ao_expo~ | ~double[prim_num]~ | in | Exponents of the primitives |
|
||||||
| ~coef_normalized~ | ~double[prim_num]~ | in | Value, gradients and Laplacian of the shells |
|
| ~coef_normalized~ | ~double[prim_num]~ | in | Normalized coefficients of the primitives |
|
||||||
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
| ~ao_vgl~ | ~double[point_num][5][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||||
|
|
||||||
|
|
||||||
@ -6418,7 +6569,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
|
|||||||
const double z2 = z*z;
|
const double z2 = z*z;
|
||||||
const double r2 = x2 + y2 + z2;
|
const double r2 = x2 + y2 + z2;
|
||||||
|
|
||||||
if (r2 > cutoff * nucleus_range[inucl]) {
|
if (r2 > nucleus_range[inucl]*nucleus_range[inucl]) {
|
||||||
continue;
|
continue;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -6811,7 +6962,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
#ifdef HAVE_HPC
|
#ifdef HAVE_HPC
|
||||||
if (ctx->ao_basis.type == 'G') {
|
if (ctx->ao_basis.type == 'G') {
|
||||||
rc = qmckl_compute_ao_vgl_hpc_gaussian(context,
|
rc = qmckl_compute_ao_vgl_hpc_gaussian(context,
|
||||||
ctx->ao_basis.ao_num,
|
ctx->ao_basis.ao_num,
|
||||||
ctx->ao_basis.shell_num,
|
ctx->ao_basis.shell_num,
|
||||||
@ -6822,7 +6973,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
@ -6830,7 +6981,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
ctx->ao_basis.coef_per_nucleus,
|
ctx->ao_basis.coef_per_nucleus,
|
||||||
ctx->ao_basis.ao_vgl);
|
ctx->ao_basis.ao_vgl);
|
||||||
|
|
||||||
/* DEBUG
|
/* DEBUG
|
||||||
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
||||||
@ -6861,7 +7012,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
printf("%d: %d, %d, %d, %e %e\n", i, a, b, c, check[i], ctx->ao_basis.ao_vgl[i]);
|
printf("%d: %d, %d, %d, %e %e\n", i, a, b, c, check[i], ctx->ao_basis.ao_vgl[i]);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
*/
|
,*/
|
||||||
|
|
||||||
/*
|
/*
|
||||||
} else if (ctx->ao_basis.type == 'S') {
|
} else if (ctx->ao_basis.type == 'S') {
|
||||||
@ -6902,7 +7053,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
@ -6910,12 +7061,12 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
ctx->ao_basis.ao_vgl);
|
ctx->ao_basis.ao_vgl);
|
||||||
}
|
}
|
||||||
#else
|
#else
|
||||||
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
rc = qmckl_provide_ao_basis_shell_vgl(context);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
return qmckl_failwith( context, rc, "qmckl_provide_ao_basis_shell_vgl", NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
rc = qmckl_compute_ao_vgl_doc(context,
|
rc = qmckl_compute_ao_vgl_doc(context,
|
||||||
ctx->ao_basis.ao_num,
|
ctx->ao_basis.ao_num,
|
||||||
ctx->ao_basis.shell_num,
|
ctx->ao_basis.shell_num,
|
||||||
ctx->point.num,
|
ctx->point.num,
|
||||||
@ -6924,7 +7075,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_vgl(qmckl_context context)
|
|||||||
ctx->nucleus.coord.data,
|
ctx->nucleus.coord.data,
|
||||||
ctx->ao_basis.nucleus_index,
|
ctx->ao_basis.nucleus_index,
|
||||||
ctx->ao_basis.nucleus_shell_num,
|
ctx->ao_basis.nucleus_shell_num,
|
||||||
ctx->ao_basis.nucleus_range,
|
&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
|
||||||
ctx->ao_basis.nucleus_max_ang_mom,
|
ctx->ao_basis.nucleus_max_ang_mom,
|
||||||
ctx->ao_basis.shell_ang_mom,
|
ctx->ao_basis.shell_ang_mom,
|
||||||
ctx->ao_basis.ao_factor,
|
ctx->ao_basis.ao_factor,
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user