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https://github.com/TREX-CoE/qmckl.git
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Revert to old way of computing ranges
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b1891b267e
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@ -144,16 +144,16 @@ int main() {
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The following data is computed when the basis is finalized:
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|---------------------------+-----------------------+-----------------------------------------------------------------------------|
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| Variable | Type | Description |
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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_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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| ~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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| ~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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| Variable | Type | Description |
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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_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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| ~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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| ~nucleus_range~ | ~double[nucl_num]~ | Used to compute the distance beyond which all Gaussian AOs are zero, depending on the precision |
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|---------------------------+-----------------------+-------------------------------------------------------------------------------------------------|
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For H_2 with the following basis set,
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@ -2684,7 +2684,8 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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}
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/* Find distance beyond which all AOs are zero. */
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/*
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// Find distance beyond which all AOs are zero using computed Gaussians.
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{
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->nucleus.num * 53 * sizeof(double);
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@ -2721,6 +2722,41 @@ qmckl_exit_code qmckl_finalize_basis(qmckl_context context) {
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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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/* 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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{
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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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mem_info.size = ctx->nucleus.num * sizeof(double);
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ctx->ao_basis.nucleus_range = (double *) qmckl_malloc(context, mem_info);
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if (ctx->ao_basis.nucleus_range == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"ao_basis.nucleus_range",
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NULL);
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}
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for (int64_t inucl=0 ; inucl < ctx->nucleus.num ; ++inucl) {
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ctx->ao_basis.nucleus_range[inucl] = 0.;
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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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}
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#ifdef HAVE_HPC
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rc = qmckl_finalize_basis_hpc(context);
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@ -3912,7 +3948,7 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
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r2 = x*x + y*y + z*z
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if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
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if (r2 > cutoff*nucleus_range(inucl)) then
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cycle
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end if
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@ -4047,7 +4083,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
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ctx->nucleus.num,
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ctx->ao_basis.nucleus_shell_num,
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ctx->ao_basis.nucleus_index,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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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->point.coord.data,
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@ -5601,7 +5637,7 @@ function qmckl_compute_ao_value_doc(context, &
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r2 = x*x + y*y + z*z
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if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
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if (r2 > cutoff*nucleus_range(inucl)) then
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cycle
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end if
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@ -5779,7 +5815,7 @@ qmckl_compute_ao_value_hpc_gaussian (const qmckl_context context,
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const double z2 = z*z;
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const double r2 = x2 + y2 + z2;
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if (r2 > cutoff * nucleus_range[inucl]*nucleus_range[inucl]) {
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if (r2 > cutoff * nucleus_range[inucl]) {
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continue;
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}
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@ -6097,7 +6133,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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@ -6142,7 +6178,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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@ -6165,7 +6201,7 @@ qmckl_exit_code qmckl_provide_ao_basis_ao_value(qmckl_context context)
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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@ -6388,7 +6424,7 @@ function qmckl_compute_ao_vgl_doc(context, &
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r2 = x*x + y*y + z*z
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if (r2 > nucleus_range(inucl)*nucleus_range(inucl)) then
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if (r2 > cutoff*nucleus_range(inucl)) then
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cycle
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end if
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@ -6569,7 +6605,7 @@ qmckl_compute_ao_vgl_hpc_gaussian (
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const double z2 = z*z;
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const double r2 = x2 + y2 + z2;
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if (r2 > nucleus_range[inucl]*nucleus_range[inucl]) {
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if (r2 > cutoff * nucleus_range[inucl]) {
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continue;
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}
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@ -6973,7 +7009,7 @@ if (ctx->ao_basis.type == 'G') {
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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@ -7053,7 +7089,7 @@ if (ctx->ao_basis.type == 'G') {
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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@ -7075,7 +7111,7 @@ rc = qmckl_compute_ao_vgl_doc(context,
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ctx->nucleus.coord.data,
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ctx->ao_basis.nucleus_index,
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ctx->ao_basis.nucleus_shell_num,
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&(ctx->ao_basis.nucleus_range[ctx->nucleus.num * (ctx->numprec.precision-1)]),
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ctx->ao_basis.nucleus_range,
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ctx->ao_basis.nucleus_max_ang_mom,
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ctx->ao_basis.shell_ang_mom,
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ctx->ao_basis.ao_factor,
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