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Jastrow OK
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@ -131,66 +131,66 @@ int main() {
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The following data stored in the context:
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The following data stored in the context:
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#+NAME: qmckl_jastrow_args
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#+NAME: qmckl_jastrow_args
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| Variable | Type | In/Out | Description |
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| Variable | Type | Description |
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|---------------------------+---------------------------------------+--------+-------------------------------------------------------------------|
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|---------------------------+---------------------------------------+-------------------------------------------------------------------|
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| ~uninitialized~ | ~int32_t~ | in | Keeps bits set for uninitialized data |
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| ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data |
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| ~rescale_factor_ee~ | ~double~ | in | The distance scaling factor |
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| ~rescale_factor_ee~ | ~double~ | The distance scaling factor |
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The distance scaling factor |
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| ~rescale_factor_en~ | ~double[type_nucl_num]~ | The distance scaling factor |
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| ~aord_num~ | ~int64_t~ | in | The number of a coeffecients |
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| ~aord_num~ | ~int64_t~ | The number of a coeffecients |
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| ~bord_num~ | ~int64_t~ | in | The number of b coeffecients |
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| ~bord_num~ | ~int64_t~ | The number of b coeffecients |
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| ~cord_num~ | ~int64_t~ | in | The number of c coeffecients |
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| ~cord_num~ | ~int64_t~ | The number of c coeffecients |
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| ~type_nucl_num~ | ~int64_t~ | in | Number of Nuclei types |
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| ~type_nucl_num~ | ~int64_t~ | Number of Nuclei types |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of types of Nuclei |
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| ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei |
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| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | in | a polynomial coefficients |
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| ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | a polynomial coefficients |
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| ~b_vector~ | ~double[bord_num + 1]~ | in | b polynomial coefficients |
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| ~b_vector~ | ~double[bord_num + 1]~ | b polynomial coefficients |
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| ~c_vector~ | ~double[cord_num][type_nucl_num]~ | in | c polynomial coefficients |
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| ~c_vector~ | ~double[cord_num][type_nucl_num]~ | c polynomial coefficients |
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| ~factor_ee~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron part |
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| ~factor_ee_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron part |
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| ~factor_en~ | ~double[walker.num]~ | out | Jastrow factor: electron-nucleus part |
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| ~factor_en_date~ | ~uint64_t~ | out | Jastrow factor: electron-nucleus part |
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| ~factor_een~ | ~double[walker.num]~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~factor_een_date~ | ~uint64_t~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~factor_ee_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~factor_ee_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the derivative |
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| ~factor_en_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~factor_en_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the en derivative |
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| ~factor_een_deriv_e~ | ~double[4][nelec][walker.num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~factor_een_deriv_e_date~ | ~uint64_t~ | out | Keep track of the date for the een derivative |
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Computed data:
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Computed data:
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| Variable | Type | In/Out |
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| Variable | Type | In/Out | |
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|-------------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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|-------------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------+----------------------------------------------|
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| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients |
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| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients | |
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| ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients |
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| ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients | |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | Asymptotic component |
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| ~asymp_jasa~ | ~double[type_nucl_num]~ | Asymptotic component | |
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| ~asymp_jasa_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
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| ~asymp_jasa_date~ | ~uint64_t~ | Ladt modification of the asymptotic component | |
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| ~asymp_jasb~ | ~double[2]~ | Asymptotic component (up- or down-spin) |
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| ~asymp_jasb~ | ~double[2]~ | Asymptotic component (up- or down-spin) | |
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| ~asymp_jasb_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
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| ~asymp_jasb_date~ | ~uint64_t~ | Ladt modification of the asymptotic component | |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | vector of non-zero coefficients |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | vector of non-zero coefficients | |
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| ~c_vector_full_date~ | ~uint64_t~ | Keep track of changes here |
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| ~c_vector_full_date~ | ~uint64_t~ | Keep track of changes here | |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | Transform l,k,p, and m into consecutive indices |
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| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | Transform l,k,p, and m into consecutive indices | |
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| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices |
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| ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | |
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| ~tmp_c~ | ~double[walker.num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients |
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| ~tmp_c~ | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients | |
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| ~dtmp_c~ | ~double[walker.num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients |
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| ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients | |
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| ~ee_distance_rescaled~ | ~double[walker.num][num][num]~ | Electron-electron rescaled distances |
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| ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances | |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walker.num][4][num][num]~ | Electron-electron rescaled distances derivatives |
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| ~ee_distance_rescaled_deriv_e~ | ~double[walk_num][4][num][num]~ | Electron-electron rescaled distances derivatives | |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~ee_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | |
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| ~en_distance_rescaled~ | ~double[walker.num][nucl_num][num]~ | Electron-nucleus distances |
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| ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances |
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| ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | |
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| ~en_distance_rescaled_deriv_e~ | ~double[walker.num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives |
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| ~en_distance_rescaled_deriv_e~ | ~double[walk_num][4][nucl_num][num]~ | Electron-electron rescaled distances derivatives | |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives |
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| ~en_distance_rescaled_deriv_e_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | |
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| ~een_rescaled_n~ | ~double[walker.num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~een_rescaled_n~ | ~double[walk_num][cord_num+1][nucl_num][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord | |
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| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~een_rescaled_e_deriv_e~ | ~double[walker.num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~een_rescaled_e_deriv_e~ | ~double[walk_num][cord_num+1][elec_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
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| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_e_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~een_rescaled_n_deriv_e~ | ~double[walker.num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~een_rescaled_n_deriv_e~ | ~double[walk_num][cord_num+1][nucl_num][4][elec_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons | |
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| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation |
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| ~een_rescaled_n_deriv_e_date~ | ~uint64_t~ | Keep track of the date of creation | |
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| ~value~ | ~double[walk_num]~ | out | Value of the Jastrow factor |
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| ~factor_ee~ | ~double[walk_num]~ | Jastrow factor: electron-electron part | |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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| ~factor_ee_date~ | ~uint64_t~ | Jastrow factor: electron-electron part | |
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| ~gl~ | ~double[walk_num][4][elec_num]~ | out | Gradient and Laplacian of the Jastrow factor |
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| ~factor_en~ | ~double[walk_num]~ | Jastrow factor: electron-nucleus part | |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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| ~factor_en_date~ | ~uint64_t~ | Jastrow factor: electron-nucleus part | |
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| ~factor_een~ | ~double[walk_num]~ | Jastrow factor: electron-electron-nucleus part | |
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| ~factor_een_date~ | ~uint64_t~ | Jastrow factor: electron-electron-nucleus part | |
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| ~factor_ee_deriv_e~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | |
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| ~factor_ee_deriv_e_date~ | ~uint64_t~ | Keep track of the date for the derivative | |
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| ~factor_en_deriv_e~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | |
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| ~factor_en_deriv_e_date~ | ~uint64_t~ | Keep track of the date for the en derivative | |
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| ~factor_een_deriv_e~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | |
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| ~factor_een_deriv_e_date~ | ~uint64_t~ | Keep track of the date for the een derivative | |
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| ~value~ | ~double[walk_num]~ | out | Value of the Jastrow factor |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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| ~gl~ | ~double[walk_num][4][elec_num]~ | out | Gradient and Laplacian of the Jastrow factor |
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| ~value_date~ | ~uint64_t~ | out | Keep track of the date |
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#+NAME: jastrow_data
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#+NAME: jastrow_data
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#+BEGIN_SRC python :results none :exports none
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#+BEGIN_SRC python :results none :exports none
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@ -1675,7 +1675,7 @@ assert(qmckl_nucleus_provided(context));
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compute. If it is the case, then the data is recomputed and the
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compute. If it is the case, then the data is recomputed and the
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current date is stored.
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current date is stored.
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** Electron-electron component
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** Electron-electron component
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*** Asymptotic component
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*** Asymptotic component
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@ -3649,7 +3649,7 @@ rc = qmckl_get_jastrow_champ_ee_distance_rescaled_deriv_e(context, ee_distance_r
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//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
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//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
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#+end_src
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#+end_src
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** Electron-nucleus component
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** Electron-nucleus component
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*** Asymptotic component for
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*** Asymptotic component for
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@ -6014,7 +6014,7 @@ assert(fabs(een_rescaled_e[0][2][1][5]-0.3424402276009091) < 1.e-12);
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#+end_src
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#+end_src
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*** Electron-electron rescaled distances derivatives in $J_\text{eeN}$
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*** Electron-electron rescaled distances derivatives in $J_\text{eeN}$
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~een_rescaled_e_deriv_e~ stores the table of the derivatives of the
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~een_rescaled_e_deriv_e~ stores the table of the derivatives of the
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rescaled distances between all pairs of electrons and raised to the
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rescaled distances between all pairs of electrons and raised to the
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power $p$ defined by ~cord_num~. Here we take its derivatives
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power $p$ defined by ~cord_num~. Here we take its derivatives
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@ -7231,7 +7231,7 @@ assert(fabs(een_rescaled_n_deriv_e[0][2][1][0][5]-0.001593334817691633 ) < 1.e
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#+end_src
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#+end_src
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*** Temporary arrays for electron-electron-nucleus Jastrow $f_{een}$
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*** Temporary arrays for electron-electron-nucleus Jastrow $f_{een}$
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Prepare ~c_vector_full~ and ~lkpm_combined_index~ tables required for the
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Prepare ~c_vector_full~ and ~lkpm_combined_index~ tables required for the
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calculation of the three-body jastrow ~factor_een~ and its derivative
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calculation of the three-body jastrow ~factor_een~ and its derivative
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~factor_een_deriv_e~.
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~factor_een_deriv_e~.
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@ -8525,7 +8525,7 @@ assert(fabs(tmp_c[0][0][1][0][0] - 2.7083473948352403) < 1e-12);
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printf("%e\n%e\n", dtmp_c[0][1][0][0][0][0],0.237440520852232);
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printf("%e\n%e\n", dtmp_c[0][1][0][0][0][0],0.237440520852232);
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assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
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assert(fabs(dtmp_c[0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
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#+end_src
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#+end_src
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*** Electron-electron-nucleus Jastrow $f_{een}$
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*** Electron-electron-nucleus Jastrow $f_{een}$
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Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~
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Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~
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@ -9693,7 +9693,7 @@ assert(fabs(factor_een_deriv_e[0][0][0] + 0.0005481671107226865) < 1e-12);
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#+end_src
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#+end_src
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** Total Jastrow
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** Total Jastrow
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*** Value
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*** Value
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Value of the total Jastrow factor: $\exp(J)$
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Value of the total Jastrow factor: $\exp(J)$
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@ -9828,12 +9828,12 @@ qmckl_exit_code qmckl_provide_jastrow_champ_value(qmckl_context context)
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rc = qmckl_compute_jastrow_champ_value_doc(context,
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rc = qmckl_compute_jastrow_champ_value_doc(context,
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ctx->electron.walker.num,
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ctx->electron.walker.num,
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ctx->jastrow_champ.factor_ee,
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ctx->jastrow_champ.factor_ee,
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ctx->jastrow_champ.factor_en,
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ctx->jastrow_champ.factor_en,
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ctx->jastrow_champ.factor_een,
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ctx->jastrow_champ.factor_een,
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ctx->jastrow_champ.value);
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ctx->jastrow_champ.value);
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ctx->jastrow_champ.factor_ee_date = ctx->date;
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ctx->jastrow_champ.value_date = ctx->date;
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}
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}
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return QMCKL_SUCCESS;
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return QMCKL_SUCCESS;
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@ -9893,7 +9893,7 @@ integer function qmckl_compute_jastrow_champ_value_doc_f(context, &
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double precision , intent(in) :: f_ee(walk_num), f_en(walk_num), f_een(walk_num)
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double precision , intent(in) :: f_ee(walk_num), f_en(walk_num), f_een(walk_num)
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double precision , intent(out) :: value(walk_num)
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double precision , intent(out) :: value(walk_num)
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integer :: i
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integer*8 :: i
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info = QMCKL_SUCCESS
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info = QMCKL_SUCCESS
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@ -9918,35 +9918,44 @@ integer function qmckl_compute_jastrow_champ_value_doc_f(context, &
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end function qmckl_compute_jastrow_champ_value_doc_f
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end function qmckl_compute_jastrow_champ_value_doc_f
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_value")
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qmckl_exit_code qmckl_compute_jastrow_champ_value (
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const qmckl_context context,
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const int64_t walk_num,
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const double* factor_ee,
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const double* factor_en,
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const double* factor_een,
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double* const value);
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+RESULTS:
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qmckl_exit_code qmckl_compute_jastrow_champ_value_doc (
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_jastrow_champ_value (
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const qmckl_context context,
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t walk_num,
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const double* factor_ee,
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const double* f_ee,
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const double* factor_en,
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const double* f_en,
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const double* factor_een,
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const double* f_een,
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double* const value);
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double* const value );
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#+end_src
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#+end_src
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_value_doc")
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qmckl_exit_code qmckl_compute_jastrow_champ_value_hpc (
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_compute_jastrow_champ_value_doc (
|
||||||
const qmckl_context context,
|
const qmckl_context context,
|
||||||
const int64_t walk_num,
|
const int64_t walk_num,
|
||||||
const double* factor_ee,
|
const double* f_ee,
|
||||||
const double* factor_en,
|
const double* f_en,
|
||||||
const double* factor_een,
|
const double* f_een,
|
||||||
double* const value);
|
double* const value );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_value_hpc")
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_jastrow_champ_value_hpc (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const double* f_ee,
|
||||||
|
const double* f_en,
|
||||||
|
const double* f_een,
|
||||||
|
double* const value );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
inline qmckl_exit_code
|
inline qmckl_exit_code
|
||||||
@ -9957,7 +9966,7 @@ qmckl_compute_jastrow_champ_value_hpc (
|
|||||||
const double* factor_en,
|
const double* factor_en,
|
||||||
const double* factor_een,
|
const double* factor_een,
|
||||||
double* const value)
|
double* const value)
|
||||||
{
|
{
|
||||||
|
|
||||||
if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
|
if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
|
||||||
if (walk_num <= 0 ) return QMCKL_INVALID_ARG_2;
|
if (walk_num <= 0 ) return QMCKL_INVALID_ARG_2;
|
||||||
@ -9998,6 +10007,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_value (
|
|||||||
|
|
||||||
|
|
||||||
#+begin_src c :tangle (eval c_test)
|
#+begin_src c :tangle (eval c_test)
|
||||||
|
printf("Total Jastrow value\n");
|
||||||
/* Check if Jastrow is properly initialized */
|
/* Check if Jastrow is properly initialized */
|
||||||
assert(qmckl_jastrow_champ_provided(context));
|
assert(qmckl_jastrow_champ_provided(context));
|
||||||
|
|
||||||
@ -10018,7 +10028,7 @@ assert(rc == QMCKL_SUCCESS);
|
|||||||
|
|
||||||
double total_j[walk_num];
|
double total_j[walk_num];
|
||||||
rc = qmckl_check(context,
|
rc = qmckl_check(context,
|
||||||
qmckl_get_jastrow_champ_value(context, &(total_j), walk_num)
|
qmckl_get_jastrow_champ_value(context, &(total_j[0]), walk_num)
|
||||||
);
|
);
|
||||||
assert(rc == QMCKL_SUCCESS);
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
@ -10028,6 +10038,419 @@ for (int64_t i=0 ; i< walk_num ; ++i) {
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
*** Derivatives
|
||||||
|
|
||||||
|
Gradients and Laplacian of the total Jastrow factor:
|
||||||
|
\[
|
||||||
|
\nabla \left[ e^{J(\mathbf{r})} \right] = e^{J(\mathbf{r})} \nabla J(\mathbf{r})
|
||||||
|
\]
|
||||||
|
\[
|
||||||
|
\Delta \left[ e^{J(\mathbf{r})} \right] = e^{J(\mathbf{r})}
|
||||||
|
\left[ \Delta J(\mathbf{r}) + \nabla J(\mathbf{r}) \cdot \nabla J(\mathbf{r}) \right]
|
||||||
|
\]
|
||||||
|
|
||||||
|
**** Get
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_jastrow_champ_gl(qmckl_context context,
|
||||||
|
double* const gl,
|
||||||
|
const int64_t size_max);
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
qmckl_exit_code
|
||||||
|
qmckl_get_jastrow_champ_gl(qmckl_context context,
|
||||||
|
double* const gl,
|
||||||
|
const int64_t size_max)
|
||||||
|
{
|
||||||
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_CONTEXT,
|
||||||
|
"qmckl_get_jastrow_champ_gl",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
rc = qmckl_provide_jastrow_champ_gl(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
int64_t sze = 4 * ctx->electron.walker.num * ctx->electron.num;
|
||||||
|
if (size_max < sze) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_ARG_3,
|
||||||
|
"qmckl_get_jastrow_champ_gl",
|
||||||
|
"Array too small. Expected walker.num * electron.num * 4");
|
||||||
|
}
|
||||||
|
memcpy(gl, ctx->jastrow_champ.gl, sze*sizeof(double));
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
***** Fortran interface
|
||||||
|
|
||||||
|
#+begin_src f90 :tangle (eval fh_func) :comments org
|
||||||
|
interface
|
||||||
|
integer(qmckl_exit_code) function qmckl_get_jastrow_champ_gl (context, &
|
||||||
|
gl, size_max) bind(C)
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
|
import
|
||||||
|
implicit none
|
||||||
|
integer (qmckl_context) , intent(in), value :: context
|
||||||
|
integer(c_int64_t), intent(in), value :: size_max
|
||||||
|
double precision, intent(out) :: gl(size_max)
|
||||||
|
end function qmckl_get_jastrow_champ_gl
|
||||||
|
end interface
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
**** Provide :noexport:
|
||||||
|
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||||
|
qmckl_exit_code qmckl_provide_jastrow_champ_gl(qmckl_context context);
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
qmckl_exit_code qmckl_provide_jastrow_champ_gl(qmckl_context context)
|
||||||
|
{
|
||||||
|
|
||||||
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_INVALID_CONTEXT,
|
||||||
|
"qmckl_provide_jastrow_champ_gl",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
|
||||||
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
if (!ctx->jastrow_champ.provided) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_NOT_PROVIDED,
|
||||||
|
"qmckl_provide_jastrow_champ_gl",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
rc = qmckl_provide_jastrow_champ_value(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
rc = qmckl_provide_jastrow_champ_factor_ee_deriv_e(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
rc = qmckl_provide_jastrow_champ_factor_en_deriv_e(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
rc = qmckl_provide_jastrow_champ_factor_een_deriv_e(context);
|
||||||
|
if (rc != QMCKL_SUCCESS) return rc;
|
||||||
|
|
||||||
|
/* Compute if necessary */
|
||||||
|
if (ctx->date > ctx->jastrow_champ.gl_date) {
|
||||||
|
|
||||||
|
if (ctx->electron.walker.num > ctx->electron.walker_old.num) {
|
||||||
|
if (ctx->jastrow_champ.gl != NULL) {
|
||||||
|
rc = qmckl_free(context, ctx->jastrow_champ.gl);
|
||||||
|
if (rc != QMCKL_SUCCESS) {
|
||||||
|
return qmckl_failwith( context, rc,
|
||||||
|
"qmckl_provide_jastrow_champ_gl",
|
||||||
|
"Unable to free ctx->jastrow_champ.gl");
|
||||||
|
}
|
||||||
|
ctx->jastrow_champ.gl = NULL;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* Allocate array */
|
||||||
|
if (ctx->jastrow_champ.gl == NULL) {
|
||||||
|
|
||||||
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
|
mem_info.size = ctx->electron.walker.num * ctx->electron.num * 4 * sizeof(double);
|
||||||
|
double* gl = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
|
if (gl == NULL) {
|
||||||
|
return qmckl_failwith( context,
|
||||||
|
QMCKL_ALLOCATION_FAILED,
|
||||||
|
"qmckl_provide_jastrow_champ_gl",
|
||||||
|
NULL);
|
||||||
|
}
|
||||||
|
ctx->jastrow_champ.gl = gl;
|
||||||
|
}
|
||||||
|
|
||||||
|
rc = qmckl_compute_jastrow_champ_gl_doc(context,
|
||||||
|
ctx->electron.walker.num,
|
||||||
|
ctx->electron.num,
|
||||||
|
ctx->jastrow_champ.value,
|
||||||
|
ctx->jastrow_champ.factor_ee_deriv_e,
|
||||||
|
ctx->jastrow_champ.factor_en_deriv_e,
|
||||||
|
ctx->jastrow_champ.factor_een_deriv_e,
|
||||||
|
ctx->jastrow_champ.gl);
|
||||||
|
|
||||||
|
ctx->jastrow_champ.gl_date = ctx->date;
|
||||||
|
}
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
**** Compute
|
||||||
|
:PROPERTIES:
|
||||||
|
:Name: qmckl_compute_jastrow_champ_gl_doc
|
||||||
|
:CRetType: qmckl_exit_code
|
||||||
|
:FRetType: qmckl_exit_code
|
||||||
|
:END:
|
||||||
|
|
||||||
|
#+NAME: qmckl_jastrow_champ_gl_args
|
||||||
|
| Variable | Type | In/Out | Description |
|
||||||
|
|------------+---------------------------------+--------+----------------------|
|
||||||
|
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||||
|
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||||
|
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||||
|
| ~value~ | ~double[walk_num]~ | in | Total Jastrow |
|
||||||
|
| ~gl_ee~ | ~double[walk_num][4][elec_num]~ | in | ee component |
|
||||||
|
| ~gl_en~ | ~double[walk_num][4][elec_num]~ | in | eN component |
|
||||||
|
| ~gl_een~ | ~double[walk_num][4][elec_num]~ | in | eeN component |
|
||||||
|
| ~gl~ | ~double[walk_num][4][elec_num]~ | out | Total Jastrow factor |
|
||||||
|
|
||||||
|
#+CALL: generate_c_interface(table=qmckl_jastrow_champ_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||||
|
integer(c_int32_t) function qmckl_compute_jastrow_champ_gl_doc &
|
||||||
|
(context, walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl) &
|
||||||
|
bind(C) result(info)
|
||||||
|
|
||||||
|
use, intrinsic :: iso_c_binding
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
|
integer (c_int64_t) , intent(in) , value :: walk_num
|
||||||
|
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||||
|
real (c_double ) , intent(in) :: value(walk_num)
|
||||||
|
real (c_double ) , intent(in) :: gl_ee(elec_num,4,walk_num)
|
||||||
|
real (c_double ) , intent(in) :: gl_en(elec_num,4,walk_num)
|
||||||
|
real (c_double ) , intent(in) :: gl_een(elec_num,4,walk_num)
|
||||||
|
real (c_double ) , intent(out) :: gl(elec_num,4,walk_num)
|
||||||
|
|
||||||
|
integer(c_int32_t), external :: qmckl_compute_jastrow_champ_gl_doc_f
|
||||||
|
info = qmckl_compute_jastrow_champ_gl_doc_f &
|
||||||
|
(context, walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl)
|
||||||
|
|
||||||
|
end function qmckl_compute_jastrow_champ_gl_doc
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||||
|
integer function qmckl_compute_jastrow_champ_gl_doc_f(context, &
|
||||||
|
walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl) &
|
||||||
|
result(info)
|
||||||
|
use qmckl
|
||||||
|
implicit none
|
||||||
|
integer(qmckl_context), intent(in) :: context
|
||||||
|
integer*8 , intent(in) :: walk_num, elec_num
|
||||||
|
double precision , intent(in) :: value (walk_num)
|
||||||
|
double precision , intent(in) :: gl_ee (elec_num,4,walk_num)
|
||||||
|
double precision , intent(in) :: gl_en (elec_num,4,walk_num)
|
||||||
|
double precision , intent(in) :: gl_een(elec_num,4,walk_num)
|
||||||
|
double precision , intent(out) :: gl (elec_num,4,walk_num)
|
||||||
|
|
||||||
|
integer*8 :: i, j, k
|
||||||
|
|
||||||
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
|
if (context == QMCKL_NULL_CONTEXT) then
|
||||||
|
info = QMCKL_INVALID_CONTEXT
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (walk_num <= 0) then
|
||||||
|
info = QMCKL_INVALID_ARG_2
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
do k = 1, walk_num
|
||||||
|
do j=1,4
|
||||||
|
do i = 1, elec_num
|
||||||
|
gl(i,j,k) = gl_ee(i,j,k) + gl_en(i,j,k) + gl_een(i,j,k)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
do i = 1, elec_num
|
||||||
|
gl(i,4,k) = gl(i,4,k) + &
|
||||||
|
gl(i,1,k) * gl(i,1,k) + &
|
||||||
|
gl(i,2,k) * gl(i,2,k) + &
|
||||||
|
gl(i,3,k) * gl(i,3,k)
|
||||||
|
end do
|
||||||
|
gl(:,:,k) = gl(:,:,k) * value(k)
|
||||||
|
end do
|
||||||
|
|
||||||
|
|
||||||
|
end function qmckl_compute_jastrow_champ_gl_doc_f
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_gl")
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_jastrow_champ_gl (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const double* value,
|
||||||
|
const double* gl_ee,
|
||||||
|
const double* gl_en,
|
||||||
|
const double* gl_een,
|
||||||
|
double* const gl );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_gl_doc")
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_jastrow_champ_gl_doc (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const double* value,
|
||||||
|
const double* gl_ee,
|
||||||
|
const double* gl_en,
|
||||||
|
const double* gl_een,
|
||||||
|
double* const gl );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+CALL: generate_private_c_header(table=qmckl_jastrow_champ_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_gl_hpc")
|
||||||
|
|
||||||
|
#+RESULTS:
|
||||||
|
#+begin_src c :tangle (eval h_private_func) :comments org
|
||||||
|
qmckl_exit_code qmckl_compute_jastrow_champ_gl_hpc (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const double* value,
|
||||||
|
const double* gl_ee,
|
||||||
|
const double* gl_en,
|
||||||
|
const double* gl_een,
|
||||||
|
double* const gl );
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
|
inline qmckl_exit_code
|
||||||
|
qmckl_compute_jastrow_champ_gl_hpc (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const double* value,
|
||||||
|
const double* gl_ee,
|
||||||
|
const double* gl_en,
|
||||||
|
const double* gl_een,
|
||||||
|
double* const gl)
|
||||||
|
{
|
||||||
|
|
||||||
|
if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT;
|
||||||
|
if (walk_num <= 0 ) return QMCKL_INVALID_ARG_2;
|
||||||
|
if (elec_num <= 0 ) return QMCKL_INVALID_ARG_3;
|
||||||
|
if (value == NULL ) return QMCKL_INVALID_ARG_4;
|
||||||
|
if (gl_ee == NULL ) return QMCKL_INVALID_ARG_5;
|
||||||
|
if (gl_en == NULL ) return QMCKL_INVALID_ARG_6;
|
||||||
|
if (gl_een == NULL ) return QMCKL_INVALID_ARG_7;
|
||||||
|
if (gl == NULL ) return QMCKL_INVALID_ARG_8;
|
||||||
|
|
||||||
|
for (int64_t k = 0; k < walk_num; ++k) {
|
||||||
|
for (int64_t j = 0; j < 4; ++j) {
|
||||||
|
for (int64_t i = 0; i < elec_num; ++i) {
|
||||||
|
gl[i + elec_num*(j + k*4)] = gl_ee[i + elec_num*(j + k*4)] +
|
||||||
|
gl_en[i + elec_num*(j + k*4)] + gl_een[i + elec_num*(j + k*4)];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
for (int64_t i = 0; i < elec_num; ++i) {
|
||||||
|
gl[i + elec_num*(3 + walk_num*4)] +=
|
||||||
|
gl_ee[i + elec_num*(0 + k*4)] * gl_ee[i + elec_num*(0 + k*4)] +
|
||||||
|
gl_ee[i + elec_num*(1 + k*4)] * gl_ee[i + elec_num*(1 + k*4)] +
|
||||||
|
gl_ee[i + elec_num*(2 + k*4)] * gl_ee[i + elec_num*(2 + k*4)];
|
||||||
|
}
|
||||||
|
for (int64_t j = 0; j < 4; ++j) {
|
||||||
|
for (int64_t i = 0; i < elec_num; ++i) {
|
||||||
|
gl[i + elec_num*(j + k*4)] *= value[k];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
return QMCKL_SUCCESS;
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||||
|
qmckl_exit_code qmckl_compute_jastrow_champ_gl (
|
||||||
|
const qmckl_context context,
|
||||||
|
const int64_t walk_num,
|
||||||
|
const int64_t elec_num,
|
||||||
|
const double* value,
|
||||||
|
const double* gl_ee,
|
||||||
|
const double* gl_en,
|
||||||
|
const double* gl_een,
|
||||||
|
double* const gl)
|
||||||
|
{
|
||||||
|
|
||||||
|
#ifdef HAVE_HPC
|
||||||
|
return qmckl_compute_jastrow_champ_gl_hpc (context,
|
||||||
|
walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl);
|
||||||
|
#else
|
||||||
|
return qmckl_compute_jastrow_champ_gl_doc (context,
|
||||||
|
walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl);
|
||||||
|
#endif
|
||||||
|
}
|
||||||
|
#+end_src
|
||||||
|
|
||||||
|
**** Test
|
||||||
|
|
||||||
|
|
||||||
|
#+begin_src c :tangle (eval c_test)
|
||||||
|
printf("Total Jastrow derivatives\n");
|
||||||
|
/* Check if Jastrow is properly initialized */
|
||||||
|
assert(qmckl_jastrow_champ_provided(context));
|
||||||
|
|
||||||
|
rc = qmckl_check(context,
|
||||||
|
qmckl_get_jastrow_champ_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]), walk_num*elec_num*4)
|
||||||
|
);
|
||||||
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
rc = qmckl_check(context,
|
||||||
|
qmckl_get_jastrow_champ_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]), walk_num*elec_num*4)
|
||||||
|
);
|
||||||
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
rc = qmckl_check(context,
|
||||||
|
qmckl_get_jastrow_champ_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0][0]), walk_num*elec_num*4)
|
||||||
|
);
|
||||||
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
double total_j_deriv[walk_num][4][elec_num];
|
||||||
|
rc = qmckl_check(context,
|
||||||
|
qmckl_get_jastrow_champ_gl(context, &(total_j_deriv[0][0][0]), walk_num*elec_num*4)
|
||||||
|
);
|
||||||
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
rc = qmckl_check(context,
|
||||||
|
qmckl_get_jastrow_champ_value(context, &(total_j[0]), walk_num)
|
||||||
|
);
|
||||||
|
assert(rc == QMCKL_SUCCESS);
|
||||||
|
|
||||||
|
|
||||||
|
for (int64_t k=0 ; k< walk_num ; ++k) {
|
||||||
|
for (int64_t m=0 ; m<4; ++m) {
|
||||||
|
for (int64_t e=0 ; e<elec_num; ++e) {
|
||||||
|
if (m < 3) { /* test only gradients */
|
||||||
|
assert (total_j_deriv[k][m][e]/total_j[k] - (factor_ee_deriv_e[k][m][e] + factor_en_deriv_e[k][m][e] + factor_een_deriv_e[k][m][e]) < 1.e-12);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* End of files :noexport:
|
* End of files :noexport:
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user