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Fixed some warnings. #22
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@ -72,50 +72,50 @@ int main() {
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The following data stored in the context:
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#+NAME: qmckl_jastrow_args
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|-----------+--------------------------------------------+-----+-------------------------------------------------------------------|
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| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data |
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| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
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| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
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| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
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| ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types |
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| ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii |
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| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
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| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
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| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
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| ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part |
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| ~int64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part |
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| ~int64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
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| ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~int64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~int64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative |
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| ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~int64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative |
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| ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~int64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative |
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|------------+--------------------------------------------+-----+-------------------------------------------------------------------|
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| ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data |
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| ~int64_t~ | ~aord_num~ | in | The number of a coeffecients |
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| ~int64_t~ | ~bord_num~ | in | The number of b coeffecients |
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| ~int64_t~ | ~cord_num~ | in | The number of c coeffecients |
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| ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types |
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| ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii |
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| ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients |
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| ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients |
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| ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients |
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| ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part |
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| ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part |
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| ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part |
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| ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part |
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| ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part |
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| ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative |
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| ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative |
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| ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part |
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| ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative |
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computed data:
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|-----------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients |
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| ~int64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
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| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
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| ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
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| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
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| ~int64_t~ | ~cord_vect_full_date~ | Keep track of changes here |
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| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
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| ~int64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~int64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~int64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~int64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~int64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation |
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|------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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| ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients |
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| ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
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| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
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| ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component |
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| ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients |
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| ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here |
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| ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices |
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| ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices |
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| ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients |
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| ~double~ | ~een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord |
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| ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_e_deriv_e[walk_num][elec_num][4][elec_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation |
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| ~double~ | ~een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][0:cord_num]~ | The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons |
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| ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation |
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For H2O we have the following data:
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@ -280,16 +280,16 @@ typedef struct qmckl_jastrow_struct{
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int64_t bord_num;
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int64_t cord_num;
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int64_t type_nucl_num;
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int64_t asymp_jasb_date;
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int64_t tmp_c_date;
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int64_t dtmp_c_date;
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int64_t factor_ee_date;
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int64_t factor_en_date;
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int64_t factor_een_date;
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int64_t factor_ee_deriv_e_date;
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int64_t factor_en_deriv_e_date;
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int64_t factor_een_deriv_e_date;
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int64_t* type_nucl_vector;
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uint64_t asymp_jasb_date;
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uint64_t tmp_c_date;
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uint64_t dtmp_c_date;
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uint64_t factor_ee_date;
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uint64_t factor_en_date;
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uint64_t factor_een_date;
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uint64_t factor_ee_deriv_e_date;
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uint64_t factor_en_deriv_e_date;
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uint64_t factor_een_deriv_e_date;
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uint64_t* type_nucl_vector;
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double * aord_vector;
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double * bord_vector;
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double * cord_vector;
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@ -301,21 +301,21 @@ typedef struct qmckl_jastrow_struct{
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double * factor_en_deriv_e;
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double * factor_een_deriv_e;
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int64_t dim_cord_vect;
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int64_t dim_cord_vect_date;
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uint64_t dim_cord_vect_date;
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double * cord_vect_full;
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int64_t cord_vect_full_date;
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uint64_t cord_vect_full_date;
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int64_t* lkpm_combined_index;
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int64_t lkpm_combined_index_date;
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uint64_t lkpm_combined_index_date;
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double * tmp_c;
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double * dtmp_c;
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double * een_rescaled_e;
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double * een_rescaled_n;
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int64_t een_rescaled_e_date;
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int64_t een_rescaled_n_date;
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uint64_t een_rescaled_e_date;
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uint64_t een_rescaled_n_date;
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double * een_rescaled_e_deriv_e;
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double * een_rescaled_n_deriv_e;
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int64_t een_rescaled_e_deriv_e_date;
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int64_t een_rescaled_n_deriv_e_date;
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uint64_t een_rescaled_e_deriv_e_date;
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uint64_t een_rescaled_n_deriv_e_date;
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bool provided;
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char * type;
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} qmckl_jastrow_struct;
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@ -4587,6 +4587,7 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord
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endif
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kk = 0
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do p = 2, cord_num
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do k = p - 1, 0, -1
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if (k .ne. 0) then
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