From b1d63752fbb6490b1b12570b9cb57e3405e3ffab Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 8 Jul 2021 10:40:24 +0530 Subject: [PATCH] Fixed some warnings. #22 --- org/qmckl_jastrow.org | 117 +++++++++++++++++++++--------------------- 1 file changed, 59 insertions(+), 58 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 2b76cbc..6b17687 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -72,50 +72,50 @@ int main() { The following data stored in the context: #+NAME: qmckl_jastrow_args - |-----------+--------------------------------------------+-----+-------------------------------------------------------------------| - | ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data | - | ~int64_t~ | ~aord_num~ | in | The number of a coeffecients | - | ~int64_t~ | ~bord_num~ | in | The number of b coeffecients | - | ~int64_t~ | ~cord_num~ | in | The number of c coeffecients | - | ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types | - | ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii | - | ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | - | ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients | - | ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | - | ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part | - | ~int64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part | - | ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part | - | ~int64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part | - | ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part | - | ~int64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part | - | ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~int64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative | - | ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~int64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative | - | ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | - | ~int64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative | + |------------+--------------------------------------------+-----+-------------------------------------------------------------------| + | ~int32_t~ | ~uninitialized~ | in | Keeps bit set for uninitialized data | + | ~int64_t~ | ~aord_num~ | in | The number of a coeffecients | + | ~int64_t~ | ~bord_num~ | in | The number of b coeffecients | + | ~int64_t~ | ~cord_num~ | in | The number of c coeffecients | + | ~int64_t~ | ~type_nucl_num~ | in | Number of Nucleii types | + | ~int64_t~ | ~type_nucl_vector[nucl_num]~ | in | IDs of types of Nucleii | + | ~double~ | ~aord_vector[aord_num + 1][type_nucl_num]~ | in | Order of a polynomial coefficients | + | ~double~ | ~bord_vector[bord_num + 1]~ | in | Order of b polynomial coefficients | + | ~double~ | ~cord_vector[cord_num][type_nucl_num]~ | in | Order of c polynomial coefficients | + | ~double~ | ~factor_ee[walk_num]~ | out | Jastrow factor: electron-electron part | + | ~uint64_t~ | ~factor_ee_date~ | out | Jastrow factor: electron-electron part | + | ~double~ | ~factor_en[walk_num]~ | out | Jastrow factor: electron-nucleus part | + | ~uint64_t~ | ~factor_en_date~ | out | Jastrow factor: electron-nucleus part | + | ~double~ | ~factor_een[walk_num]~ | out | Jastrow factor: electron-electron-nucleus part | + | ~uint64_t~ | ~factor_een_date~ | out | Jastrow factor: electron-electron-nucleus part | + | ~double~ | ~factor_ee_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~uint64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative | + | ~double~ | ~factor_en_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~uint64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative | + | ~double~ | ~factor_een_deriv_e[4][nelec][walk_num]~ | out | Derivative of the Jastrow factor: electron-electron-nucleus part | + | ~uint64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative | computed data: - |-----------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| - | ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients | - | ~int64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients | - | ~double~ | ~asymp_jasb[2]~ | Asymptotic component | - | ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component | - | ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | - | ~int64_t~ | ~cord_vect_full_date~ | Keep track of changes here | - | ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | - | ~int64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices | - | ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | - | ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | - | ~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 | - | ~int64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation | - | ~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 | - | ~int64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation | - | ~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 | - | ~int64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation | - | ~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 | - | ~int64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation | + |------------+-----------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| + | ~int64_t~ | ~dim_cord_vect~ | Number of unique C coefficients | + | ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients | + | ~double~ | ~asymp_jasb[2]~ | Asymptotic component | + | ~uint64_t~ | ~asymp_jasb_date~ | Asymptotic component | + | ~double~ | ~cord_vect_full[dim_cord_vect][nucl_num]~ | vector of non-zero coefficients | + | ~uint64_t~ | ~cord_vect_full_date~ | Keep track of changes here | + | ~int64_t~ | ~lkpm_combined_index[4][dim_cord_vect]~ | Transform l,k,p, and m into consecutive indices | + | ~uint64_t~ | ~lkpm_combined_index_date~ | Transform l,k,p, and m into consecutive indices | + | ~double~ | ~tmp_c[elec_num][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | + | ~double~ | ~dtmp_c[elec_num][4][nucl_num][ncord + 1][ncord][walk_num]~ | vector of non-zero coefficients | + | ~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 | + | ~uint64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation | + | ~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 | + | ~uint64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation | + | ~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 | + | ~uint64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation | + | ~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 | + | ~uint64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation | For H2O we have the following data: @@ -280,16 +280,16 @@ typedef struct qmckl_jastrow_struct{ int64_t bord_num; int64_t cord_num; int64_t type_nucl_num; - int64_t asymp_jasb_date; - int64_t tmp_c_date; - int64_t dtmp_c_date; - int64_t factor_ee_date; - int64_t factor_en_date; - int64_t factor_een_date; - int64_t factor_ee_deriv_e_date; - int64_t factor_en_deriv_e_date; - int64_t factor_een_deriv_e_date; - int64_t* type_nucl_vector; + uint64_t asymp_jasb_date; + uint64_t tmp_c_date; + uint64_t dtmp_c_date; + uint64_t factor_ee_date; + uint64_t factor_en_date; + uint64_t factor_een_date; + uint64_t factor_ee_deriv_e_date; + uint64_t factor_en_deriv_e_date; + uint64_t factor_een_deriv_e_date; + uint64_t* type_nucl_vector; double * aord_vector; double * bord_vector; double * cord_vector; @@ -301,21 +301,21 @@ typedef struct qmckl_jastrow_struct{ double * factor_en_deriv_e; double * factor_een_deriv_e; int64_t dim_cord_vect; - int64_t dim_cord_vect_date; + uint64_t dim_cord_vect_date; double * cord_vect_full; - int64_t cord_vect_full_date; + uint64_t cord_vect_full_date; int64_t* lkpm_combined_index; - int64_t lkpm_combined_index_date; + uint64_t lkpm_combined_index_date; double * tmp_c; double * dtmp_c; double * een_rescaled_e; double * een_rescaled_n; - int64_t een_rescaled_e_date; - int64_t een_rescaled_n_date; + uint64_t een_rescaled_e_date; + uint64_t een_rescaled_n_date; double * een_rescaled_e_deriv_e; double * een_rescaled_n_deriv_e; - int64_t een_rescaled_e_deriv_e_date; - int64_t een_rescaled_n_deriv_e_date; + uint64_t een_rescaled_e_deriv_e_date; + uint64_t een_rescaled_n_deriv_e_date; bool provided; char * type; } qmckl_jastrow_struct; @@ -4587,6 +4587,7 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord endif + kk = 0 do p = 2, cord_num do k = p - 1, 0, -1 if (k .ne. 0) then