TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Code Issues Projects Releases Wiki Activity

Fixed some warnings. #22

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-07-08 10:40:24 +05:30
parent 751d918147
commit b1d63752fb
1 changed files with 59 additions and 58 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

67
org/qmckl_jastrow.org
View File

@ -72,7 +72,7 @@ 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 |
@ -83,39 +83,39 @@ int main() {
| ~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 |
| ~uint64_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 |
| ~uint64_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 |
| ~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 |
| ~int64_t~ | ~factor_ee_deriv_e_date~ | out | Keep track of the date for the derivative |
| ~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 |
| ~int64_t~ | ~factor_en_deriv_e_date~ | out | Keep track of the date for the en derivative |
| ~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 |
| ~int64_t~ | ~factor_een_deriv_e_date~ | out | Keep track of the date for the een derivative |
| ~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 |
| ~uint64_t~ | ~dim_cord_vect_date~ | Number of unique C coefficients |
| ~double~ | ~asymp_jasb[2]~ | Asymptotic component |
| ~int64_t~ | ~asymp_jasb_date~ | Asymptotic component |
| ~uint64_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 |
| ~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 |
| ~int64_t~ | ~lkpm_combined_index_date~ | 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 |
| ~int64_t~ | ~een_rescaled_e_date~ | Keep track of the date of creation |
| ~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 |
| ~int64_t~ | ~een_rescaled_n_date~ | Keep track of the date of creation |
| ~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 |
| ~int64_t~ | ~een_rescaled_e_deriv_e_date~ | Keep track of the date of creation |
| ~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 |
| ~int64_t~ | ~een_rescaled_n_deriv_e_date~ | Keep track of the date of creation |
| ~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