#+TITLE: CHAMP Jastrow Factor #+SETUPFILE: ../tools/theme.setup #+INCLUDE: ../tools/lib.org * Introduction The Jastrow factor depends on the electronic ($\mathbf{r}$) and nuclear ($\mathbf{R}$) coordinates. Its defined as $\exp(J(\mathbf{r},\mathbf{R}))$, where \[ J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R}) \] In the following, we use the notations $r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|$ and $R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|$. $J_{\text{eN}}$ contains electron-nucleus terms: \[ J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}} \frac{a_{1\,\alpha}\, f_\alpha(R_{i\alpha})}{1+a_{2\,\alpha}\, f_\alpha(R_{i\alpha})} + \sum_{p=2}^{N_\text{ord}^a} a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha} \] $J_{\text{ee}}$ contains electron-electron terms: \[ J_{\text{ee}}(\mathbf{r}) = \sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1} \frac{\frac{1}{2}(1+\delta^{\uparrow\downarrow}_{ij}) b_1\, f_{\text{ee}}(r_{ij})}{1+b_2\, f_{\text{ee}}(r_{ij})} + \sum_{p=2}^{N_\text{ord}^b} b_{p+1}\, [f_{\text{ee}}(r_{ij})]^p - J_{ee}^\infty \] and $J_{\text{eeN}}$ contains electron-electron-Nucleus terms: \[ J_{\text{eeN}}(\mathbf{r},\mathbf{R}) = \sum_{\alpha=1}^{N_{\text{nucl}}} \sum_{i=1}^{N_{\text{elec}}} \sum_{j=1}^{i-1} \sum_{p=2}^{N_{\text{ord}}} \sum_{k=0}^{p-1} \sum_{l=0}^{p-k-2\delta_{k,0}} c_{lkp\alpha} \left[ g_\text{e}({r}_{ij}) \right]^k \left[ \left[ g_\alpha({R}_{i\alpha}) \right]^l + \left[ g_\alpha({R}_{j\alpha}) \right]^l \right] \left[ g_\alpha({R}_{i\,\alpha}) \, g_\alpha({R}_{j\alpha}) \right]^{(p-k-l)/2} \] $c_{lkp\alpha}$ are non-zero only when $p-k-l$ is even. $f$ and $g$ are scaling function defined as \[ f_\alpha(r) = \frac{1-e^{-\kappa_\alpha\, r}}{\kappa_\alpha} \text{ and } g_\alpha(r) = e^{-\kappa_\alpha\, r} = 1-\kappa_\alpha f_\alpha(r). \] The terms $J_{\text{ee}}^\infty$ and $J_{\text{eN}}^\infty$ are shifts to ensure that $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero. The eN and eeN parameters are the same of all identical nuclei. Warning: The types of nuclei use zero-based indexing. * Headers :noexport: #+begin_src elisp :noexport :results none (org-babel-lob-ingest "../tools/lib.org") #+end_src #+begin_src c :tangle (eval h_private_func) #ifndef QMCKL_JASTROW_CHAMP_HPF #define QMCKL_JASTROW_CHAMP_HPF #+end_src #+begin_src c :tangle (eval h_private_type) #ifndef QMCKL_JASTROW_CHAMP_HPT #define QMCKL_JASTROW_CHAMP_HPT #include #+end_src #+begin_src c :tangle (eval c_test) :noweb yes #include "qmckl.h" #include #include #ifdef HAVE_CONFIG_H #include "config.h" #endif #include #include "n2.h" #include "qmckl_jastrow_champ_private_func.h" int main() { qmckl_context context; context = qmckl_context_create(); #+end_src #+begin_src c :tangle (eval c) #ifdef HAVE_CONFIG_H #include "config.h" #endif #ifdef HAVE_STDINT_H #include #elif HAVE_INTTYPES_H #include #endif #include #include #include #include #include #include #include "qmckl.h" #include "qmckl_context_private_type.h" #include "qmckl_memory_private_type.h" #include "qmckl_memory_private_func.h" #include "qmckl_jastrow_champ_private_type.h" #include "qmckl_jastrow_champ_private_func.h" #+end_src * Context :PROPERTIES: :Name: qmckl_jastrow_champ :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: The following data stored in the context: #+NAME: qmckl_jastrow_args | Variable | Type | Description | |---------------------------+---------------------------------------+-------------------------------------------------------------------| | ~uninitialized~ | ~int32_t~ | Keeps bits set for uninitialized data | | ~rescale_factor_ee~ | ~double~ | The distance scaling factor | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | The distance scaling factor | | ~aord_num~ | ~int64_t~ | The number of a coeffecients | | ~bord_num~ | ~int64_t~ | The number of b coeffecients | | ~cord_num~ | ~int64_t~ | The number of c coeffecients | | ~type_nucl_num~ | ~int64_t~ | Number of Nuclei types | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | IDs of types of Nuclei. These use 0-based indexing as in C. | | ~a_vector~ | ~double[aord_num + 1][type_nucl_num]~ | a polynomial coefficients | | ~b_vector~ | ~double[bord_num + 1]~ | b polynomial coefficients | | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | c polynomial coefficients | Computed data: | Variable | Type | In/Out | |--------------------------------+-----------------------------------------------------------------+---------------------------------------------------------------------------------------------------------| | ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients | | ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients | | ~asymp_jasa~ | ~double[type_nucl_num]~ | Asymptotic component | | ~asymp_jasa_date~ | ~uint64_t~ | Ladt modification of the asymptotic component | | ~asymp_jasb~ | ~double[2]~ | Asymptotic component (up- or down-spin) | | ~asymp_jasb_date~ | ~uint64_t~ | Ladt modification of the asymptotic component | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | vector of non-zero coefficients | | ~c_vector_full_date~ | ~uint64_t~ | Keep track of changes here | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | Transform l,k,p, and m into consecutive indices | | ~lkpm_combined_index_date~ | ~uint64_t~ | Transform l,k,p, and m into consecutive indices | | ~tmp_c~ | ~double[walk_num][cord_num][cord_num+1][nucl_num][elec_num]~ | vector of non-zero coefficients | | ~dtmp_c~ | ~double[walk_num][elec_num][4][nucl_num][cord_num+1][cord_num]~ | vector of non-zero coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][num][num]~ | Electron-electron rescaled distances | | ~ee_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~ee_distance_rescaled_gl~ | ~double[walk_num][num][num][4]~ | Electron-electron rescaled distances derivatives | | ~ee_distance_rescaled_gl_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][num]~ | Electron-nucleus distances | | ~en_distance_rescaled_date~ | ~uint64_t~ | Last modification date of the electron-electron distances | | ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][num][4]~ | Electron-electron rescaled distances derivatives | | ~en_distance_rescaled_gl_date~ | ~uint64_t~ | Last modification date of the electron-electron distance derivatives | | ~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 | | ~een_rescaled_n_date~ | ~uint64_t~ | Keep track of the date of creation | | ~een_rescaled_e_gl~ | ~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 | | ~een_rescaled_e_gl_date~ | ~uint64_t~ | Keep track of the date of creation | | ~een_rescaled_n_gl~ | ~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 | | ~een_rescaled_n_gl_date~ | ~uint64_t~ | Keep track of the date of creation | | ~factor_ee~ | ~double[walk_num]~ | Jastrow factor: electron-electron part | | ~factor_ee_date~ | ~uint64_t~ | Jastrow factor: electron-electron part | | ~factor_en~ | ~double[walk_num]~ | Jastrow factor: electron-nucleus part | | ~factor_en_date~ | ~uint64_t~ | Jastrow factor: electron-nucleus part | | ~factor_een~ | ~double[walk_num]~ | Jastrow factor: electron-electron-nucleus part | | ~factor_een_date~ | ~uint64_t~ | Jastrow factor: electron-electron-nucleus part | | ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_ee_gl_date~ | ~uint64_t~ | Keep track of the date for the derivative | | ~factor_en_gl~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_en_gl_date~ | ~uint64_t~ | Keep track of the date for the en derivative | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | Derivative of the Jastrow factor: electron-electron-nucleus part | | ~factor_een_gl_date~ | ~uint64_t~ | Keep track of the date for the een derivative | | ~value~ | ~double[walk_num]~ | Value of the Jastrow factor | | ~value_date~ | ~uint64_t~ | Keep track of the date | | ~gl~ | ~double[walk_num][4][elec_num]~ | Gradient and Laplacian of the Jastrow factor | | ~value_date~ | ~uint64_t~ | Keep track of the date | #+NAME: jastrow_data #+BEGIN_SRC python :results none :exports none import numpy as np kappa = 0.6 kappa_inv = 1./kappa # For H2O we have the following data: elec_num = 10 nucl_num = 2 up_num = 5 down_num = 5 nucl_coord = np.array([ [0.000000, 0.000000 ], [0.000000, 0.000000 ], [0.000000, 2.059801 ] ]) elec_coord = np.array( [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303], [-0.587812193472177 , -0.128751981129274 , 0.187773606533075], [ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 ], [-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 ], [ 0.766647499681200 , -0.293515395797937 , 3.66454589201239 ], [-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002], [-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867], [ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002], [-0.108090166832043 , 0.189161729653261 , 2.15398313919894], [ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]]) ee_distance_rescaled = np.array(\ [ [(1.-np.exp(-kappa*np.linalg.norm(elec_coord[0,j,:]-elec_coord[0,i,:])))/kappa \ for i in range(elec_num) ] for j in range(elec_num) ]) en_distance_rescaled = \ np.array([ [(1.-np.exp(-kappa*np.linalg.norm(elec_coord[0,j,:]-nucl_coord[:,i])))/kappa \ for j in range(elec_num) ] for i in range(nucl_num) ]) # symmetrize it #for i in range(elec_num): # for j in range(elec_num): # ee_distance_rescaled[i][j] = ee_distance_rescaled[j][i] # For N2, we have the following data: type_nucl_num = 1 aord_num = 5 bord_num = 5 cord_num = 5 dim_c_vector= 23 type_nucl_vector = [ 0, 0] a_vector = np.array([ [0.000000000000000E+000], [0.000000000000000E+000], [-0.380512000000000E+000], [-0.157996000000000E+000], [-3.155800000000000E-002], [2.151200000000000E-002]]) b_vector =np.array( [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002, 2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]) c_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ] c_vector_full = [ [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ], [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ], ] lkpm_combined_index = [[1 , 1 , 2 , 0], [0 , 0 , 2 , 1], [1 , 2 , 3 , 0], [2 , 1 , 3 , 0], [0 , 1 , 3 , 1], [1 , 0 , 3 , 1], [1 , 3 , 4 , 0], [2 , 2 , 4 , 0], [0 , 2 , 4 , 1], [3 , 1 , 4 , 0], [1 , 1 , 4 , 1], [2 , 0 , 4 , 1], [0 , 0 , 4 , 2], [1 , 4 , 5 , 0], [2 , 3 , 5 , 0], [0 , 3 , 5 , 1], [3 , 2 , 5 , 0], [1 , 2 , 5 , 1], [4 , 1 , 5 , 0], [2 , 1 , 5 , 1], [0 , 1 , 5 , 2], [3 , 0 , 5 , 1], [1 , 0 , 5 , 2]] #+END_SRC ** Data structure #+begin_src c :comments org :tangle (eval h_private_type) typedef struct qmckl_jastrow_champ_struct{ int64_t * restrict lkpm_combined_index; int64_t * restrict type_nucl_vector; double * restrict asymp_jasa; double asymp_jasb[2]; double * restrict a_vector; double * restrict b_vector; double * restrict c_vector; double * restrict c_vector_full; double * restrict dtmp_c; double * restrict ee_distance_rescaled; double * restrict ee_distance_rescaled_gl; double * restrict een_rescaled_e; double * restrict een_rescaled_e_gl; double * restrict een_rescaled_n; double * restrict een_rescaled_n_gl; double * restrict en_distance_rescaled; double * restrict en_distance_rescaled_gl; double * restrict factor_ee; double * restrict factor_ee_gl; double * restrict factor_een; double * restrict factor_een_gl; double * restrict factor_en; double * restrict factor_en_gl; double * restrict rescale_factor_en; double * restrict tmp_c; double * restrict value; double * restrict gl; int64_t aord_num; int64_t bord_num; int64_t cord_num; int64_t dim_c_vector; int64_t type_nucl_num; uint64_t asymp_jasa_date; uint64_t asymp_jasb_date; uint64_t c_vector_full_date; uint64_t dim_c_vector_date; uint64_t dtmp_c_date; uint64_t ee_distance_rescaled_date; uint64_t ee_distance_rescaled_gl_date; uint64_t een_rescaled_e_date; uint64_t een_rescaled_e_gl_date; uint64_t een_rescaled_n_date; uint64_t een_rescaled_n_gl_date; uint64_t en_distance_rescaled_date; uint64_t en_distance_rescaled_gl_date; uint64_t factor_ee_date; uint64_t factor_ee_gl_date; uint64_t factor_een_date; uint64_t factor_een_gl_date; uint64_t factor_en_date; uint64_t factor_en_gl_date; uint64_t lkpm_combined_index_date; uint64_t tmp_c_date; uint64_t value_date; uint64_t gl_date; double rescale_factor_ee; int32_t uninitialized; bool provided; } qmckl_jastrow_champ_struct; #+end_src The ~uninitialized~ integer contains one bit set to one for each initialization function which has not been called. It becomes equal to zero after all initialization functions have been called. The struct is then initialized and ~provided == true~. Some values are initialized by default, and are not concerned by this mechanism. #+begin_src c :comments org :tangle (eval h_private_func) qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) qmckl_exit_code qmckl_init_jastrow_champ(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return false; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); ctx->jastrow_champ.uninitialized = (1 << 10) - 1; /* Default values */ ctx->jastrow_champ.aord_num = -1; ctx->jastrow_champ.bord_num = -1; ctx->jastrow_champ.dim_c_vector = -1; ctx->jastrow_champ.cord_num = -1; ctx->jastrow_champ.type_nucl_num = -1; return QMCKL_SUCCESS; } #+end_src ** Initialization functions To prepare for the Jastrow and its derivative, all the following functions need to be called. #+begin_src c :comments org :tangle (eval h_func) qmckl_exit_code qmckl_set_jastrow_champ_rescale_factor_ee (qmckl_context context, const double kappa_ee); qmckl_exit_code qmckl_set_jastrow_champ_rescale_factor_en (qmckl_context context, const double* kappa_en, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_champ_aord_num (qmckl_context context, const int64_t aord_num); qmckl_exit_code qmckl_set_jastrow_champ_bord_num (qmckl_context context, const int64_t bord_num); qmckl_exit_code qmckl_set_jastrow_champ_cord_num (qmckl_context context, const int64_t cord_num); qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_num (qmckl_context context, const int64_t type_nucl_num); qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_vector (qmckl_context context, const int64_t* type_nucl_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_champ_a_vector (qmckl_context context, const double * a_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_champ_b_vector (qmckl_context context, const double * b_vector, const int64_t size_max); qmckl_exit_code qmckl_set_jastrow_champ_c_vector (qmckl_context context, const double * c_vector, const int64_t size_max); #+end_src #+NAME:pre2 #+begin_src c :exports none if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; if (mask != 0 && !(ctx->jastrow_champ.uninitialized & mask)) { return qmckl_failwith( context, QMCKL_ALREADY_SET, "qmckl_set_jastrow_champ_*", NULL); } #+end_src #+NAME:post2 #+begin_src c :exports none ctx->jastrow_champ.uninitialized &= ~mask; ctx->jastrow_champ.provided = (ctx->jastrow_champ.uninitialized == 0); if (ctx->jastrow_champ.provided) { qmckl_exit_code rc_ = qmckl_finalize_jastrow_champ(context); if (rc_ != QMCKL_SUCCESS) return rc_; } return QMCKL_SUCCESS; #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_set_jastrow_champ_aord_num(qmckl_context context, const int64_t aord_num) { int32_t mask = 1 << 0; <> if (aord_num < 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_aord_num", "aord_num < 0"); } ctx->jastrow_champ.aord_num = aord_num; ctx->jastrow_champ.uninitialized |= (1 << 5); <> } qmckl_exit_code qmckl_set_jastrow_champ_bord_num(qmckl_context context, const int64_t bord_num) { int32_t mask = 1 << 1; <> if (bord_num < 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_bord_num", "bord_num < 0"); } ctx->jastrow_champ.bord_num = bord_num; ctx->jastrow_champ.uninitialized |= (1 << 6); <> } qmckl_exit_code qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num) { int32_t mask = 1 << 2; <> if (cord_num < 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_cord_num", "cord_num < 0"); } int64_t dim_c_vector = -1; qmckl_exit_code rc = qmckl_compute_dim_c_vector(context, cord_num, &dim_c_vector); assert (rc == QMCKL_SUCCESS); ctx->jastrow_champ.cord_num = cord_num; ctx->jastrow_champ.dim_c_vector = dim_c_vector; // If cord_num == 0, a_vector can't be set if (cord_num > 0) { ctx->jastrow_champ.uninitialized |= (1 << 7); } else { ctx->jastrow_champ.uninitialized &= ~(1 << 7); } <> } qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_num(qmckl_context context, const int64_t type_nucl_num) { int32_t mask = 1 << 3; <> if (type_nucl_num <= 0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_type_nucl_num", "type_nucl_num < 0"); } ctx->jastrow_champ.type_nucl_num = type_nucl_num; <> } qmckl_exit_code qmckl_set_jastrow_champ_type_nucl_vector(qmckl_context context, int64_t const * type_nucl_vector, const int64_t nucl_num) { int32_t mask = 1 << 4; <> int64_t type_nucl_num = ctx->jastrow_champ.type_nucl_num; if (type_nucl_num <= 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_type_nucl_vector", "type_nucl_num not initialized"); } if (type_nucl_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_type_nucl_vector", "type_nucl_vector = NULL"); } for (int i=0 ; i= type_nucl_num) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_type_nucl_vector", "Inconsistent values of type_nucl_vector (>=nucl_num). Values should use 0-based indexing as in C." ); } } if (ctx->jastrow_champ.type_nucl_vector != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.type_nucl_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_jastrow_champ_type_nucl_vector", "Unable to free ctx->jastrow_champ.type_nucl_vector"); } } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = nucl_num * sizeof(int64_t); int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info); if(new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_jastrow_champ_type_nucl_vector", NULL); } memcpy(new_array, type_nucl_vector, mem_info.size); ctx->jastrow_champ.type_nucl_vector = new_array; <> } qmckl_exit_code qmckl_set_jastrow_champ_a_vector(qmckl_context context, double const * a_vector, const int64_t size_max) { int32_t mask = 1 << 5; <> int64_t aord_num = ctx->jastrow_champ.aord_num; if (aord_num < 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_a_vector", "aord_num not initialized"); } int64_t type_nucl_num = ctx->jastrow_champ.type_nucl_num; if (type_nucl_num <= 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_a_vector", "type_nucl_num not initialized"); } if (a_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_a_vector", "a_vector = NULL"); } if (ctx->jastrow_champ.a_vector != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.a_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_jastrow_champ_a_vector", "Unable to free ctx->jastrow_champ.a_vector"); } } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (aord_num + 1) * type_nucl_num * sizeof(double); if (size_max < (aord_num+1)*type_nucl_num ) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_a_vector", "Array too small. Expected (aord_num+1)*type_nucl_num"); } double* new_array = (double*) qmckl_malloc(context, mem_info); if(new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_jastrow_champ_a_vector", NULL); } memcpy(new_array, a_vector, mem_info.size); ctx->jastrow_champ.a_vector = new_array; <> } qmckl_exit_code qmckl_set_jastrow_champ_b_vector(qmckl_context context, double const * b_vector, const int64_t size_max) { int32_t mask = 1 << 6; <> int64_t bord_num = ctx->jastrow_champ.bord_num; if (bord_num < 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_b_vector", "bord_num not initialized"); } if (b_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_b_vector", "b_vector = NULL"); } if (ctx->jastrow_champ.b_vector != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.b_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_jastrow_champ_b_vector", "Unable to free ctx->jastrow_champ.b_vector"); } } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (bord_num + 1) * sizeof(double); if (size_max < (bord_num+1)) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_b_vector", "Array too small. Expected (bord_num+1)"); } double* new_array = (double*) qmckl_malloc(context, mem_info); if(new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_jastrow_champ_b_vector", NULL); } memcpy(new_array, b_vector, mem_info.size); ctx->jastrow_champ.b_vector = new_array; <> } qmckl_exit_code qmckl_set_jastrow_champ_c_vector(qmckl_context context, double const * c_vector, const int64_t size_max) { int32_t mask = 1 << 7; <> int64_t type_nucl_num = ctx->jastrow_champ.type_nucl_num; if (type_nucl_num <= 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_c_vector", "type_nucl_num not initialized"); } int64_t dim_c_vector = ctx->jastrow_champ.dim_c_vector; if (dim_c_vector < 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_c_vector", "cord_num not initialized"); } if (c_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_c_vector", "c_vector = NULL"); } if (ctx->jastrow_champ.c_vector != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.c_vector); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_set_jastrow_champ_c_vector", "Unable to free ctx->jastrow_champ.c_vector"); } } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = dim_c_vector*type_nucl_num * sizeof(double); if (size_max < dim_c_vector*type_nucl_num) { char msg[256]; sprintf(msg, "Array too small. Expected dim_c_vector*type_nucl_num = %ld", dim_c_vector*type_nucl_num ); return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_c_vector", msg); } double* new_array = (double*) qmckl_malloc(context, mem_info); if(new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_set_jastrow_champ_c_vector", NULL); } memcpy(new_array, c_vector, mem_info.size); ctx->jastrow_champ.c_vector = new_array; <> } qmckl_exit_code qmckl_set_jastrow_champ_rescale_factor_ee(qmckl_context context, const double rescale_factor_ee) { int32_t mask = 1 << 8; <> if (rescale_factor_ee <= 0.0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_rescale_factor_ee", "rescale_factor_ee <= 0.0"); } ctx->jastrow_champ.rescale_factor_ee = rescale_factor_ee; <> } qmckl_exit_code qmckl_set_jastrow_champ_rescale_factor_en(qmckl_context context, const double* rescale_factor_en, const int64_t size_max) { int32_t mask = 1 << 9; <> if (ctx->jastrow_champ.type_nucl_num <= 0) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_set_jastrow_champ_rescale_factor_en", "type_nucl_num not set"); } if (rescale_factor_en == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_rescale_factor_en", "Null pointer"); } if (size_max < ctx->jastrow_champ.type_nucl_num) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_rescale_factor_en", "Array too small"); } if (ctx->jastrow_champ.rescale_factor_en != NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_rescale_factor_en", "Already set"); } qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->jastrow_champ.type_nucl_num * sizeof(double); ctx->jastrow_champ.rescale_factor_en = (double*) qmckl_malloc(context, mem_info); for (int64_t i=0 ; ijastrow_champ.type_nucl_num ; ++i) { if (rescale_factor_en[i] <= 0.0) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_set_jastrow_champ_rescale_factor_en", "rescale_factor_en <= 0.0"); } ctx->jastrow_champ.rescale_factor_en[i] = rescale_factor_en[i]; } <> } #+end_src When the required information is completely entered, other data structures are computed to accelerate the calculations. The intermediates factors are precontracted using BLAS LEVEL 3 operations. #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_finalize_jastrow_champ(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_finalize_jastrow_champ(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* ----------------------------------- */ /* Check for the necessary information */ /* ----------------------------------- */ if (!(ctx->electron.provided)) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_electron", NULL); } if (!(ctx->nucleus.provided)) { return qmckl_failwith( context, QMCKL_NOT_PROVIDED, "qmckl_nucleus", NULL); } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_asymp_jasa(context); assert(rc == QMCKL_SUCCESS); rc = qmckl_provide_jastrow_champ_asymp_jasb(context); assert(rc == QMCKL_SUCCESS); rc = qmckl_context_touch(context); return rc; } #+end_src **** Fortran interface #+begin_src f90 :tangle (eval fh_func) :comments org interface integer(qmckl_exit_code) function qmckl_set_jastrow_champ_rescale_factor_ee (context, & kappa_ee) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context real(c_double), intent(in), value :: kappa_ee end function qmckl_set_jastrow_champ_rescale_factor_ee integer(qmckl_exit_code) function qmckl_set_jastrow_champ_rescale_factor_en (context, & kappa_en, 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 real(c_double), intent(in) :: kappa_en(size_max) end function qmckl_set_jastrow_champ_rescale_factor_en integer(qmckl_exit_code) function qmckl_set_jastrow_champ_aord_num (context, & aord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context integer(c_int64_t), intent(in), value :: aord_num end function qmckl_set_jastrow_champ_aord_num integer(qmckl_exit_code) function qmckl_set_jastrow_champ_bord_num (context, & bord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context integer(c_int64_t), intent(in), value :: bord_num end function qmckl_set_jastrow_champ_bord_num integer(qmckl_exit_code) function qmckl_set_jastrow_champ_cord_num (context, & cord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context integer(c_int64_t), intent(in), value :: cord_num end function qmckl_set_jastrow_champ_cord_num integer(qmckl_exit_code) function qmckl_set_jastrow_champ_type_nucl_num (context, & type_nucl_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context integer(c_int64_t), intent(in), value :: type_nucl_num end function qmckl_set_jastrow_champ_type_nucl_num integer(qmckl_exit_code) function qmckl_set_jastrow_champ_type_nucl_vector (context, & type_nucl_vector, 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 integer(c_int64_t), intent(in) :: type_nucl_vector(size_max) end function qmckl_set_jastrow_champ_type_nucl_vector integer(qmckl_exit_code) function qmckl_set_jastrow_champ_a_vector(context, & a_vector, 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 real(c_double), intent(in) :: a_vector(size_max) end function qmckl_set_jastrow_champ_a_vector integer(qmckl_exit_code) function qmckl_set_jastrow_champ_b_vector(context, & b_vector, 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 real(c_double), intent(in) :: b_vector(size_max) end function qmckl_set_jastrow_champ_b_vector integer(qmckl_exit_code) function qmckl_set_jastrow_champ_c_vector(context, & c_vector, 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 real(c_double), intent(in) :: c_vector(size_max) end function qmckl_set_jastrow_champ_c_vector end interface #+end_src ** Access functions #+begin_src c :comments org :tangle (eval h_func) :exports none qmckl_exit_code qmckl_get_jastrow_champ_aord_num (qmckl_context context, int64_t* const aord_num); qmckl_exit_code qmckl_get_jastrow_champ_bord_num (qmckl_context context, int64_t* const bord_num); qmckl_exit_code qmckl_get_jastrow_champ_cord_num (qmckl_context context, int64_t* const bord_num); qmckl_exit_code qmckl_get_jastrow_champ_type_nucl_num (qmckl_context context, int64_t* const type_nucl_num); qmckl_exit_code qmckl_get_jastrow_champ_type_nucl_vector (qmckl_context context, int64_t* const type_nucl_num, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_champ_a_vector (qmckl_context context, double * const a_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_champ_b_vector (qmckl_context context, double * const b_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_champ_c_vector (qmckl_context context, double * const c_vector, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_ee); qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context, double* const rescale_factor_en, const int64_t size_max); qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector (qmckl_context context, int64_t* const dim_c_vector); #+end_src Along with these core functions, calculation of the jastrow factor requires the following additional information to be set: When all the data for the AOs have been provided, the following function returns ~true~. #+begin_src c :comments org :tangle (eval h_func) bool qmckl_jastrow_champ_provided (const qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none bool qmckl_jastrow_champ_provided(const qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return false; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); return ctx->jastrow_champ.provided; } #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_jastrow_champ_aord_num (const qmckl_context context, int64_t* const aord_num) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (aord_num == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_aord_num", "aord_num is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 0; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.aord_num > 0); ,*aord_num = ctx->jastrow_champ.aord_num; return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_bord_num (const qmckl_context context, int64_t* const bord_num) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (bord_num == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_bord_num", "aord_num is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 1; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.bord_num > 0); ,*bord_num = ctx->jastrow_champ.bord_num; return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_cord_num (const qmckl_context context, int64_t* const cord_num) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (cord_num == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_cord_num", "aord_num is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 2; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.cord_num > 0); ,*cord_num = ctx->jastrow_champ.cord_num; return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_type_nucl_num (const qmckl_context context, int64_t* const type_nucl_num) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (type_nucl_num == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_type_nucl_num", "type_nucl_num is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 3; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.type_nucl_num > 0); ,*type_nucl_num = ctx->jastrow_champ.type_nucl_num; return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_type_nucl_vector (const qmckl_context context, int64_t* const type_nucl_vector, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (type_nucl_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_type_nucl_vector", "type_nucl_vector is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 4; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.type_nucl_vector != NULL); if (size_max < ctx->jastrow_champ.type_nucl_num) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_type_nucl_vector", "Array too small. Expected jastrow_champ.type_nucl_num"); } memcpy(type_nucl_vector, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.type_nucl_num*sizeof(int64_t)); return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_a_vector (const qmckl_context context, double * const a_vector, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (a_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_a_vector", "a_vector is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 5; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.a_vector != NULL); int64_t sze = (ctx->jastrow_champ.aord_num + 1)*ctx->jastrow_champ.type_nucl_num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_a_vector", "Array too small. Expected (ctx->jastrow_champ.aord_num + 1)*ctx->jastrow_champ.type_nucl_num"); } memcpy(a_vector, ctx->jastrow_champ.a_vector, sze*sizeof(double)); return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_b_vector (const qmckl_context context, double * const b_vector, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (b_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_b_vector", "b_vector is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 6; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.b_vector != NULL); int64_t sze=ctx->jastrow_champ.bord_num +1; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_b_vector", "Array too small. Expected (ctx->jastrow_champ.bord_num + 1)"); } memcpy(b_vector, ctx->jastrow_champ.b_vector, sze*sizeof(double)); return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_c_vector (const qmckl_context context, double * const c_vector, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return (char) 0; } if (c_vector == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_c_vector", "c_vector is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 7; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.c_vector != NULL); int64_t dim_c_vector; qmckl_exit_code rc = qmckl_get_jastrow_champ_dim_c_vector(context, &dim_c_vector); if (rc != QMCKL_SUCCESS) return rc; int64_t sze=dim_c_vector * ctx->jastrow_champ.type_nucl_num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_c_vector", "Array too small. Expected dim_c_vector * jastrow_champ.type_nucl_num"); } memcpy(c_vector, ctx->jastrow_champ.c_vector, sze*sizeof(double)); return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_ee (const qmckl_context context, double* const rescale_factor_ee) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } if (rescale_factor_ee == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_rescale_factor_ee", "rescale_factor_ee is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 8; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } assert (ctx->jastrow_champ.rescale_factor_ee > 0.0); ,*rescale_factor_ee = ctx->jastrow_champ.rescale_factor_ee; return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context, double* const rescale_factor_en, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } if (rescale_factor_en == NULL) { return qmckl_failwith( context, QMCKL_INVALID_ARG_2, "qmckl_get_jastrow_champ_rescale_factor_en", "rescale_factor_en is a null pointer"); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int32_t mask = 1 << 9; if ( (ctx->jastrow_champ.uninitialized & mask) != 0) { return QMCKL_NOT_PROVIDED; } if (size_max < ctx->jastrow_champ.type_nucl_num) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_rescale_factor_en", "Array to small"); } assert(ctx->jastrow_champ.rescale_factor_en != NULL); for (int64_t i=0 ; ijastrow_champ.type_nucl_num ; ++i) { rescale_factor_en[i] = ctx->jastrow_champ.rescale_factor_en[i]; } return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_dim_c_vector(qmckl_context context, int64_t* const dim_c_vector) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); ,*dim_c_vector = ctx->jastrow_champ.dim_c_vector; 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_rescale_factor_ee (context, & kappa_ee) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in) , value :: context real(c_double), intent(out) :: kappa_ee end function qmckl_get_jastrow_champ_rescale_factor_ee integer(qmckl_exit_code) function qmckl_get_jastrow_champ_rescale_factor_en (context, & kappa_en, 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 real(c_double), intent(out) :: kappa_en(size_max) end function qmckl_get_jastrow_champ_rescale_factor_en integer(qmckl_exit_code) function qmckl_get_jastrow_champ_aord_num (context, & aord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in), value :: context integer(c_int64_t), intent(out) :: aord_num end function qmckl_get_jastrow_champ_aord_num integer(qmckl_exit_code) function qmckl_get_jastrow_champ_bord_num (context, & bord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in), value :: context integer(c_int64_t), intent(out) :: bord_num end function qmckl_get_jastrow_champ_bord_num integer(qmckl_exit_code) function qmckl_get_jastrow_champ_cord_num (context, & cord_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in), value :: context integer(c_int64_t), intent(out) :: cord_num end function qmckl_get_jastrow_champ_cord_num integer(qmckl_exit_code) function qmckl_get_jastrow_champ_type_nucl_num (context, & type_nucl_num) bind(C) use, intrinsic :: iso_c_binding import implicit none integer (qmckl_context) , intent(in), value :: context integer(c_int64_t), intent(out) :: type_nucl_num end function qmckl_get_jastrow_champ_type_nucl_num integer(qmckl_exit_code) function qmckl_get_jastrow_champ_type_nucl_vector (context, & type_nucl_vector, 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 integer(c_int64_t), intent(out) :: type_nucl_vector(size_max) end function qmckl_get_jastrow_champ_type_nucl_vector integer(qmckl_exit_code) function qmckl_get_jastrow_champ_a_vector(context, & a_vector, 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 real(c_double), intent(out) :: a_vector(size_max) end function qmckl_get_jastrow_champ_a_vector integer(qmckl_exit_code) function qmckl_get_jastrow_champ_b_vector(context, & b_vector, 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 real(c_double), intent(out) :: b_vector(size_max) end function qmckl_get_jastrow_champ_b_vector integer(qmckl_exit_code) function qmckl_get_jastrow_champ_c_vector(context, & c_vector, 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 real(c_double), intent(out) :: c_vector(size_max) end function qmckl_get_jastrow_champ_c_vector end interface #+end_src ** Test #+begin_src c :tangle (eval c_test) /* Reference input data */ int64_t walk_num = n2_walk_num; int64_t elec_num = n2_elec_num; int64_t elec_up_num = n2_elec_up_num; int64_t elec_dn_num = n2_elec_dn_num; int64_t nucl_num = n2_nucl_num; double rescale_factor_ee = 0.6; double rescale_factor_en[2] = { 0.6, 0.6 }; double* elec_coord = &(n2_elec_coord[0][0][0]); const double* nucl_charge = n2_charge; double* nucl_coord = &(n2_nucl_coord[0][0]); int64_t size_max; /* Provide Electron data */ qmckl_exit_code rc; assert(!qmckl_electron_provided(context)); rc = qmckl_check(context, qmckl_set_electron_num (context, elec_up_num, elec_dn_num) ); assert(rc == QMCKL_SUCCESS); assert(qmckl_electron_provided(context)); rc = qmckl_check(context, qmckl_set_electron_coord (context, 'N', walk_num, elec_coord, walk_num*3*elec_num) ); assert(rc == QMCKL_SUCCESS); double elec_coord2[walk_num*3*elec_num]; rc = qmckl_check(context, qmckl_get_electron_coord (context, 'N', elec_coord2, walk_num*3*elec_num) ); assert(rc == QMCKL_SUCCESS); for (int64_t i=0 ; i<3*elec_num ; ++i) { assert( elec_coord[i] == elec_coord2[i] ); } /* Provide Nucleus data */ assert(!qmckl_nucleus_provided(context)); rc = qmckl_check(context, qmckl_set_nucleus_num (context, nucl_num) ); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); double nucl_coord2[3*nucl_num]; rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num); assert(rc == QMCKL_NOT_PROVIDED); rc = qmckl_check(context, qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]), 3*nucl_num) ); assert(rc == QMCKL_SUCCESS); assert(!qmckl_nucleus_provided(context)); rc = qmckl_check(context, qmckl_get_nucleus_coord (context, 'N', nucl_coord2, nucl_num*3) ); assert(rc == QMCKL_SUCCESS); for (int64_t k=0 ; k<3 ; ++k) { for (int64_t i=0 ; ijastrow_champ.asymp_jasb, 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_asymp_jasb(context, & asymp_jasb, 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 real(c_double), intent(out) :: asymp_jasb(size_max) end function qmckl_get_jastrow_champ_asymp_jasb 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_asymp_jasb(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(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_asymp_jasb", 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_asymp_jasb", NULL); } // /* Compute if necessary */ // if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) { rc = qmckl_compute_jastrow_champ_asymp_jasb(context, ctx->jastrow_champ.bord_num, ctx->jastrow_champ.b_vector, ctx->jastrow_champ.rescale_factor_ee, ctx->jastrow_champ.asymp_jasb); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.asymp_jasb_date = ctx->date; // } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_asymp_jasb :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_asymp_jasb_args | Variable | Type | In/Out | Description | |---------------------+----------------------+--------+-------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~bord_num~ | ~int64_t~ | in | Order of the polynomial | | ~b_vector~ | ~double[bord_num+1]~ | in | Values of b | | ~rescale_factor_ee~ | ~double~ | in | Electron coordinates | | ~asymp_jasb~ | ~double[2]~ | out | Asymptotic value | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, & bord_num, b_vector, rescale_factor_ee, asymp_jasb) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context) , intent(in) , value :: context integer (c_int64_t) , intent(in) , value :: bord_num real (c_double ) , intent(in) :: b_vector(bord_num+1) real (c_double ) , intent(in) , value :: rescale_factor_ee real (c_double ) , intent(out) :: asymp_jasb(2) integer(qmckl_exit_code) :: info integer*8 :: i, p double precision :: kappa_inv, x, asym_one kappa_inv = 1.0d0 / rescale_factor_ee info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (bord_num < 0) then info = QMCKL_INVALID_ARG_2 return endif asym_one = b_vector(1) * kappa_inv / (1.0d0 + b_vector(2) * kappa_inv) asymp_jasb(:) = (/0.5d0*asym_one, asym_one/) x = kappa_inv do p = 2, bord_num x = x * kappa_inv do i = 1, 2 asymp_jasb(i) = asymp_jasb(i) + b_vector(p + 1) * x end do end do end function qmckl_compute_jastrow_champ_asymp_jasb_doc #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb_doc (const qmckl_context context, const int64_t bord_num, const double* b_vector, const double rescale_factor_ee, double* const asymp_jasb ); #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context context, const int64_t bord_num, const double* b_vector, const double rescale_factor_ee, double* const asymp_jasb ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context context, const int64_t bord_num, const double* b_vector, const double rescale_factor_ee, double* const asymp_jasb ) { if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } if (bord_num < 0) { return QMCKL_INVALID_ARG_2; } const double kappa_inv = 1.0 / rescale_factor_ee; const double asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1] * kappa_inv); double f = 0.; double x = kappa_inv; for (int k = 2; k <= bord_num; ++k) { x *= kappa_inv; f += b_vector[k]*x; } asymp_jasb[0] = 0.5 * asym_one + f; asymp_jasb[1] = asym_one + f; return QMCKL_SUCCESS; } #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb (const qmckl_context context, const int64_t bord_num, const double* b_vector, const double rescale_factor_ee, double* const asymp_jasb ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasb ( const qmckl_context context, const int64_t bord_num, const double* b_vector, const double rescale_factor_ee, double* const asymp_jasb ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_asymp_jasb_hpc #else return qmckl_compute_jastrow_champ_asymp_jasb_doc #endif (context, bord_num, b_vector, rescale_factor_ee, asymp_jasb); } #+end_src **** Test #+name: asymp_jasb #+begin_src python :results output :exports none :noweb yes import numpy as np <> asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1]*kappa_inv) asymp_jasb = np.array([0.5*asym_one, asym_one]) for i in range(2): x = kappa_inv for p in range(1,bord_num): x = x * kappa_inv asymp_jasb[i] += b_vector[p + 1] * x print("asym_one : ", asym_one) print("asymp_jasb[0] : ", asymp_jasb[0]) print("asymp_jasb[1] : ", asymp_jasb[1]) #+end_src #+RESULTS: asymp_jasb : asym_one : 0.6634291325000664 : asymp_jasb[0] : 0.7115733522582638 : asymp_jasb[1] : 1.043287918508297 #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); int64_t type_nucl_num = n2_type_nucl_num; int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]); int64_t aord_num = n2_aord_num; int64_t bord_num = n2_bord_num; int64_t cord_num = n2_cord_num; double* a_vector = &(n2_a_vector[0][0]); double* b_vector = &(n2_b_vector[0]); double* c_vector = &(n2_c_vector[0][0]); int64_t dim_c_vector=0; assert(!qmckl_jastrow_champ_provided(context)); /* Set the data */ rc = qmckl_check(context, qmckl_set_jastrow_champ_aord_num(context, aord_num) ); rc = qmckl_check(context, qmckl_set_jastrow_champ_bord_num(context, bord_num) ); rc = qmckl_check(context, qmckl_set_jastrow_champ_cord_num(context, cord_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_type_nucl_num(context, type_nucl_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_type_nucl_vector(context, type_nucl_vector, nucl_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_a_vector(context, a_vector,(aord_num+1)*type_nucl_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_b_vector(context, b_vector,(bord_num+1)) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_dim_c_vector(context, &dim_c_vector) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_c_vector(context, c_vector, dim_c_vector*type_nucl_num) ); assert(rc == QMCKL_SUCCESS); double k_ee = 0.; double k_en[2] = { 0., 0. }; rc = qmckl_check(context, qmckl_set_jastrow_champ_rescale_factor_en(context, rescale_factor_en, type_nucl_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_set_jastrow_champ_rescale_factor_ee(context, rescale_factor_ee) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_rescale_factor_ee (context, &k_ee) ); assert(rc == QMCKL_SUCCESS); assert(k_ee == rescale_factor_ee); rc = qmckl_check(context, qmckl_get_jastrow_champ_rescale_factor_en (context, &(k_en[0]), type_nucl_num) ); assert(rc == QMCKL_SUCCESS); for (int i=0 ; ielectron.walker.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_ee", "Array too small. Expected walker.num"); } memcpy(factor_ee, ctx->jastrow_champ.factor_ee, 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_factor_ee (context, & factor_ee, 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 real(c_double), intent(out) :: factor_ee(size_max) end function qmckl_get_jastrow_champ_factor_ee 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_factor_ee(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(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_factor_ee", 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_factor_ee", NULL); } rc = qmckl_provide_ee_distance_rescaled(context); if(rc != QMCKL_SUCCESS) return rc; /* Provided in finalize_jastrow */ /* rc = qmckl_provide_jastrow_champ_asymp_jasb(context); if(rc != QMCKL_SUCCESS) return rc; */ /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_ee_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_ee != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_ee); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_ee", "Unable to free ctx->jastrow_champ.factor_ee"); } ctx->jastrow_champ.factor_ee = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_ee == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * sizeof(double); double* factor_ee = (double*) qmckl_malloc(context, mem_info); if (factor_ee == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_ee", NULL); } ctx->jastrow_champ.factor_ee = factor_ee; } rc = qmckl_compute_jastrow_champ_factor_ee(context, ctx->electron.walker.num, ctx->electron.num, ctx->electron.up_num, ctx->jastrow_champ.bord_num, ctx->jastrow_champ.b_vector, ctx->jastrow_champ.ee_distance_rescaled, ctx->jastrow_champ.asymp_jasb, ctx->jastrow_champ.factor_ee); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_ee_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_ee :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_ee_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 | | ~up_num~ | ~int64_t~ | in | Number of alpha electrons | | ~bord_num~ | ~int64_t~ | in | Number of coefficients | | ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~asymp_jasb~ | ~double[2]~ | in | Asymptotic value of the Jastrow | | ~factor_ee~ | ~double[walk_num]~ | out | $f_{ee}$ | # #+CALL: generate_c_interface(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_ee_doc(context, & walk_num, elec_num, up_num, bord_num, & b_vector, ee_distance_rescaled, asymp_jasb, factor_ee) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in), value :: walk_num integer (c_int64_t) , intent(in), value :: elec_num integer (c_int64_t) , intent(in), value :: up_num integer (c_int64_t) , intent(in), value :: bord_num real (c_double ) , intent(in) :: b_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: asymp_jasb(2) real (c_double ) , intent(out) :: factor_ee(walk_num) integer(qmckl_exit_code) :: info integer*8 :: i, j, k, nw double precision :: x, xk 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (bord_num < 0) then info = QMCKL_INVALID_ARG_4 return endif do nw =1, walk_num factor_ee(nw) = 0.0d0 do j=1,elec_num do i=1,j-1 x = ee_distance_rescaled(i,j,nw) if ( (j <= up_num).or.(i > up_num) ) then factor_ee(nw) = factor_ee(nw) + 0.5d0 * b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(1) else factor_ee(nw) = factor_ee(nw) + b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(2) endif xk = x do k=2,bord_num xk = xk * x factor_ee(nw) = factor_ee(nw) + b_vector(k+1)* xk end do end do end do end do end function qmckl_compute_jastrow_champ_factor_ee_doc #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* asymp_jasb, double* const factor_ee ); #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* asymp_jasb, double* const factor_ee ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* asymp_jasb, double* const factor_ee ) { 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 (bord_num < 0) { return QMCKL_INVALID_ARG_4; } const int64_t dn_num = elec_num - up_num; const double fshift = 0.5 * (double) ((dn_num-1)*dn_num + (up_num-1)*up_num) * asymp_jasb[0] + (float) (up_num*dn_num) * asymp_jasb[1]; for (int nw = 0; nw < walk_num; ++nw) { factor_ee[nw] = 0.; size_t ishift = nw * elec_num * elec_num; for (int j = 0; j < up_num; ++j ) { const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]); for (int i = 0; i < j ; ++i) { factor_ee[nw] += 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]); } } for (int j = up_num ; j < elec_num; ++j ) { const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]); for (int i = 0; i < up_num; ++i) { factor_ee[nw] += b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]); } for (int i = up_num ; i < j ; ++i) { factor_ee[nw] += 0.5 * b_vector[0]*xj[i] / (1. + b_vector[1]*xj[i]); } } factor_ee[nw] -= fshift; for (int j=0; j < elec_num; ++j ) { const double* xj = &(ee_distance_rescaled[j * elec_num + ishift]); for (int i=0; i < j ; ++i) { const double x = xj[i]; double xk = x; for (int k = 2; k <= bord_num; ++k) { xk *= x; factor_ee[nw] += b_vector[k] * xk; } } } } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* asymp_jasb, double* const factor_ee ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* asymp_jasb, double* const factor_ee ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_ee_hpc #else return qmckl_compute_jastrow_champ_factor_ee_doc #endif (context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, asymp_jasb, factor_ee); } #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> <> factor_ee = 0.0 for i in range(0,elec_num): for j in range(0,i): x = ee_distance_rescaled[i][j] pow_ser = 0.0 for p in range(1,bord_num): x = x * ee_distance_rescaled[i][j] pow_ser += b_vector[p+1] * x if(i < up_num or j >= up_num): spin_fact = 0.5 ipar = 0 else: ipar = 1 spin_fact = 1.0 factor_ee += spin_fact * b_vector[0] * ee_distance_rescaled[i][j] \ / (1.0 + b_vector[1] * ee_distance_rescaled[i][j]) \ - asymp_jasb[ipar] + pow_ser print("factor_ee :",factor_ee) #+end_src #+RESULTS: : asym_one : 0.6634291325000664 : asymp_jasb[0] : 0.7115733522582638 : asymp_jasb[1] : 1.043287918508297 : factor_ee : -16.83886184243964 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); double factor_ee[walk_num]; rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_ee(context, factor_ee, walk_num) ); // calculate factor_ee printf("%e\n%e\n\n",factor_ee[0],-16.83886184243964); assert(fabs(factor_ee[0]+16.83886184243964) < 1.e-12); #+end_src *** Derivative The derivative of ~factor_ee~ is computed using the ~ee_distance_rescaled~ and the electron-electron rescaled distances derivatives ~ee_distance_rescaled_gl~. There are four components, the gradient which has 3 components in the \(x, y, z\) directions and the laplacian as the last component. \[ \nabla_i f_\text{ee} = \sum_{j\ne i} \left[\frac{\delta_{ij}^{\uparrow\downarrow} B_0\, \nabla_i C_{ij}}{(1 + B_1\, C_{ij})^2} + \sum^{n_\text{ord}}_{k=2} B_k\, k\, C_{ij}^{k-1} \nabla C_{ij} \right] \] \[ \Delta_i f_\text{ee} = \sum_{j \ne i} \left[ \delta_{ij}^{\uparrow\downarrow} B_0 \left(\frac{ \Delta_i C_{ij}}{(1 + B_1\, C_{ij})^2} -\frac{2\,B_1 \left(\nabla_i C_{ij}\right)^2 }{(1 + B_1\, C_{ij})^3} \right) + \sum^{n_\text{ord}}_{k=2} B_k\, k\, \left((k-1)\, C_{ij}^{k-2} \left(\nabla_i C_{ij}\right)^2 + C_{ij}^{k-1} \Delta_i C_{ij} \right) \right] \] **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_factor_ee_gl(qmckl_context context, double* const factor_ee_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_factor_ee_gl(qmckl_context context, double* const factor_ee_gl, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_factor_ee_gl(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_ee_gl", "Array too small. Expected 4*walk_num*elec_num"); } memcpy(factor_ee_gl, ctx->jastrow_champ.factor_ee_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_factor_ee_gl (context, & factor_ee_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 real(c_double), intent(out) :: factor_ee_gl(size_max) end function qmckl_get_jastrow_champ_factor_ee_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_factor_ee_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_factor_ee_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_factor_ee_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_factor_ee_gl", NULL); } /* Check if ee rescaled distance is provided */ rc = qmckl_provide_ee_distance_rescaled(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if ee rescaled distance deriv e is provided */ rc = qmckl_provide_ee_distance_rescaled_gl(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_ee_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_ee_gl != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_ee_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_ee_gl", "Unable to free ctx->jastrow_champ.factor_ee_gl"); } ctx->jastrow_champ.factor_ee_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_ee_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * 4 * ctx->electron.num * sizeof(double); double* factor_ee_gl = (double*) qmckl_malloc(context, mem_info); if (factor_ee_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_ee_gl", NULL); } ctx->jastrow_champ.factor_ee_gl = factor_ee_gl; } rc = qmckl_compute_jastrow_champ_factor_ee_gl(context, ctx->electron.walker.num, ctx->electron.num, ctx->electron.up_num, ctx->jastrow_champ.bord_num, ctx->jastrow_champ.b_vector, ctx->jastrow_champ.ee_distance_rescaled, ctx->jastrow_champ.ee_distance_rescaled_gl, ctx->jastrow_champ.factor_ee_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_ee_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_ee_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_ee_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 | | ~up_num~ | ~int64_t~ | in | Number of alpha electrons | | ~bord_num~ | ~int64_t~ | in | Number of coefficients | | ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~ee_distance_rescaled_gl~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | | ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_ee_gl_doc( & context, walk_num, elec_num, up_num, bord_num, & b_vector, ee_distance_rescaled, ee_distance_rescaled_gl, & factor_ee_gl) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: up_num integer (c_int64_t) , intent(in) , value :: bord_num real (c_double ) , intent(in) :: b_vector(bord_num+1) real (c_double ) , intent(in) :: ee_distance_rescaled(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num) real (c_double ) , intent(out) :: factor_ee_gl(elec_num,4,walk_num) integer(qmckl_exit_code) :: info integer*8 :: i, j, k, nw, ii double precision :: x, x1, kf double precision :: denom, invdenom, invdenom2, f double precision :: grad_c2 double precision :: dx(4) 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (bord_num < 0) then info = QMCKL_INVALID_ARG_4 return endif do nw =1, walk_num factor_ee_gl(:,:,nw) = 0.0d0 do j = 1, elec_num do i = 1, elec_num if (i == j) cycle x = ee_distance_rescaled(i,j,nw) denom = 1.0d0 + b_vector(2) * x invdenom = 1.0d0 / denom invdenom2 = invdenom * invdenom dx(1) = ee_distance_rescaled_gl(1, i, j, nw) dx(2) = ee_distance_rescaled_gl(2, i, j, nw) dx(3) = ee_distance_rescaled_gl(3, i, j, nw) dx(4) = ee_distance_rescaled_gl(4, i, j, nw) grad_c2 = dx(1)*dx(1) + dx(2)*dx(2) + dx(3)*dx(3) if((i <= up_num .and. j <= up_num ) .or. (i > up_num .and. j > up_num)) then f = 0.5d0 * b_vector(1) * invdenom2 else f = b_vector(1) * invdenom2 end if factor_ee_gl(i,1,nw) = factor_ee_gl(i,1,nw) + f * dx(1) factor_ee_gl(i,2,nw) = factor_ee_gl(i,2,nw) + f * dx(2) factor_ee_gl(i,3,nw) = factor_ee_gl(i,3,nw) + f * dx(3) factor_ee_gl(i,4,nw) = factor_ee_gl(i,4,nw) & + f * (dx(4) - 2.d0 * b_vector(2) * grad_c2 * invdenom) kf = 2.d0 x1 = x x = 1.d0 do k=2, bord_num f = b_vector(k+1) * kf * x factor_ee_gl(i,1,nw) = factor_ee_gl(i,1,nw) + f * x1 * dx(1) factor_ee_gl(i,2,nw) = factor_ee_gl(i,2,nw) + f * x1 * dx(2) factor_ee_gl(i,3,nw) = factor_ee_gl(i,3,nw) + f * x1 * dx(3) factor_ee_gl(i,4,nw) = factor_ee_gl(i,4,nw) & + f * (x1 * dx(4) + (kf-1.d0) * grad_c2) x = x*x1 kf = kf + 1.d0 end do end do end do end do end function qmckl_compute_jastrow_champ_factor_ee_gl_doc #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_gl, double* const factor_ee_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 (up_num <= 0) return QMCKL_INVALID_ARG_4; if (bord_num < 0) return QMCKL_INVALID_ARG_5; if (b_vector == NULL) return QMCKL_INVALID_ARG_6; if (ee_distance_rescaled == NULL) return QMCKL_INVALID_ARG_7; if (ee_distance_rescaled_gl == NULL) return QMCKL_INVALID_ARG_8; if (factor_ee_gl == NULL) return QMCKL_INVALID_ARG_9; double kf[bord_num+1]; for (int k=0 ; k<=bord_num ; ++k) { kf[k] = (double) k; } #pragma omp parallel for for (int nw = 0; nw < walk_num; ++nw) { memset(&(factor_ee_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double)); for (int j = 0; j < elec_num; ++j) { const double* dxj = &ee_distance_rescaled_gl[4*elec_num*(j+nw*elec_num)]; const double* xj = &ee_distance_rescaled [ elec_num*(j+nw*elec_num)]; double * restrict factor_ee_gl_0 = &(factor_ee_gl[nw*elec_num*4]); double * restrict factor_ee_gl_1 = factor_ee_gl_0 + elec_num; double * restrict factor_ee_gl_2 = factor_ee_gl_1 + elec_num; double * restrict factor_ee_gl_3 = factor_ee_gl_2 + elec_num; for (int i = 0; i < elec_num; ++i) { if (j == i) continue; double x = xj[i]; const double denom = 1.0 + b_vector[1]*x; const double invdenom = 1.0 / denom; const double invdenom2 = invdenom * invdenom; const double* restrict dx = dxj + 4*i; const double grad_c2 = dx[0]*dx[0] + dx[1]*dx[1] + dx[2]*dx[2]; double f = (i < up_num && j < up_num ) || (i >= up_num && j >= up_num) ? 0.5 * b_vector[0] * invdenom2 : b_vector[0] * invdenom2; factor_ee_gl_0[i] += f*dx[0]; factor_ee_gl_1[i] += f*dx[1]; factor_ee_gl_2[i] += f*dx[2]; factor_ee_gl_3[i] += f*dx[3]; factor_ee_gl_3[i] -= f*grad_c2*invdenom*2.0 * b_vector[1]; double xk[bord_num+1]; // Nvidia C 23.1-0 compiler crashes here (skylake avx512) nvc nvfoftran --enable-hpc xk[0] = 1.0; for (int k=1 ; k<= bord_num ; ++k) { xk[k] = xk[k-1]*x; } for (int k=2 ; k<= bord_num ; ++k) { const double f1 = b_vector[k] * kf[k] * xk[k-2]; const double f2 = f1*xk[1]; factor_ee_gl_0[i] += f2*dx[0]; factor_ee_gl_1[i] += f2*dx[1]; factor_ee_gl_2[i] += f2*dx[2]; factor_ee_gl_3[i] += f2*dx[3]; factor_ee_gl_3[i] += f1*kf[k-1]*grad_c2; } } } } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_ee_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_gl, double* const factor_ee_gl ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_gl, double* const factor_ee_gl ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_gl, double* const factor_ee_gl ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t up_num, const int64_t bord_num, const double* b_vector, const double* ee_distance_rescaled, const double* ee_distance_rescaled_gl, double* const factor_ee_gl ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_ee_gl_hpc #else return qmckl_compute_jastrow_champ_factor_ee_gl_doc #endif (context, walk_num, elec_num, up_num, bord_num, b_vector, ee_distance_rescaled, ee_distance_rescaled_gl, factor_ee_gl ); } #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> <> kappa = 0.6 dx = 1.e-3 elec_coord = np.array(elec_coord)[0] def make_dist(elec_coord): elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float) for i in range(elec_num): for j in range(elec_num): elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j]) return elec_dist def make_dist_deriv(elec_coord): elec_dist_d = np.zeros(shape=(4, elec_num, elec_num),dtype=float) for i in range(elec_num): for j in range(elec_num): rij = np.linalg.norm(elec_coord[i] - elec_coord[j]) rijm = np.linalg.norm(elec_coord[i]+np.array((dx,0.,0.)) - elec_coord[j]) rijp = np.linalg.norm(elec_coord[i]-np.array((dx,0.,0.)) - elec_coord[j]) elec_dist_d[0, i, j] = (rijp-rijm)/(2.*dx) elec_dist_d[3, i, j] = (rijp+rijm-2.*rij)/(dx**2) rijm = np.linalg.norm(elec_coord[i]+np.array((0.,dx,0.)) - elec_coord[j]) rijp = np.linalg.norm(elec_coord[i]-np.array((0.,dx,0.)) - elec_coord[j]) elec_dist_d[1, i, j] = (rijp-rijm)/(2.*dx) elec_dist_d[3, i, j] += (rijp+rijm-2.*rij)/(dx**2) rijm = np.linalg.norm(elec_coord[i]+np.array((0.,0.,dx)) - elec_coord[j]) rijp = np.linalg.norm(elec_coord[i]-np.array((0.,0.,dx)) - elec_coord[j]) elec_dist_d[2, i, j] = (rijp-rijm)/(2.*dx) elec_dist_d[3, i, j] += (rijp+rijm-2.*rij)/(dx**2) return elec_dist_d def func(elec_coord): elec_dist = make_dist(elec_coord) elec_dist_gl = np.zeros(shape=(4,elec_num, elec_num),dtype=float) for j in range(elec_num): for i in range(elec_num): rij_inv = 1.0 / elec_dist[i, j] for ii in range(3): elec_dist_gl[ii, i, j] = (elec_coord[i][ii] - elec_coord[j][ii]) * rij_inv elec_dist_gl[3, i, j] = 2.0 * rij_inv elec_dist_gl[:, j, j] = 6.0 ee_distance_rescaled_gl = np.zeros(shape=(4,elec_num,elec_num),dtype=float) for j in range(elec_num): for i in range(elec_num): f = 1.0 - kappa * ee_distance_rescaled[i][j] for ii in range(4): ee_distance_rescaled_gl[ii][i][j] = elec_dist_gl[ii][i][j] ee_distance_rescaled_gl[3][i][j] = ee_distance_rescaled_gl[3][i][j] + \ (-kappa * ee_distance_rescaled_gl[0][i][j] * ee_distance_rescaled_gl[0][i][j]) + \ (-kappa * ee_distance_rescaled_gl[1][i][j] * ee_distance_rescaled_gl[1][i][j]) + \ (-kappa * ee_distance_rescaled_gl[2][i][j] * ee_distance_rescaled_gl[2][i][j]) for ii in range(4): ee_distance_rescaled_gl[ii][i][j] = ee_distance_rescaled_gl[ii][i][j] * f return ee_distance_rescaled_gl, elec_dist_gl ee_distance_rescaled_gl, elec_dist_gl = func(elec_coord) #print(elec_dist_gl[3,:,:]) #print(make_dist_deriv(elec_coord)[3,:,:]) factor_ee_gl = np.zeros(shape=(4,elec_num),dtype=float) dx = np.zeros(shape=(4),dtype=float) pow_ser_g = np.zeros(shape=(4),dtype=float) for j in range(elec_num): for i in range(elec_num): if i == j: continue x = ee_distance_rescaled[j,i] den = 1.0 + b_vector[1] * x invden = 1.0 / den invden2 = invden * invden invden3 = invden2 * invden xinv = 1.0 / x dx[:] = ee_distance_rescaled_gl[:,j,i] if((i < up_num and j < up_num) or (i >= up_num and j >= up_num) ): spin_fact = 0.5 else: spin_fact = 1.0 factor_ee_gl[:,j] += spin_fact * b_vector[0] * dx[:] * invden2 for k in range(2,bord_num+1): factor_ee_gl[:,j] += b_vector[k]*k*x**(k-1)*dx[:] grad_c2 = np.dot(ee_distance_rescaled_gl[:3,j,i], ee_distance_rescaled_gl[:3,j,i]) factor_ee_gl[3,j] -= spin_fact * b_vector[0] * 2. * b_vector[1] * grad_c2 * invden3 for k in range(2,bord_num+1): factor_ee_gl[3,j] += b_vector[k]*k*(k-1)*x**(k-2)*grad_c2 print("factor_ee_gl[0][0]:",factor_ee_gl[0][0]) print("factor_ee_gl[1][0]:",factor_ee_gl[1][0]) print("factor_ee_gl[2][0]:",factor_ee_gl[2][0]) print("factor_ee_gl[3][0]:",factor_ee_gl[3][0]) #+end_src #+RESULTS: : asym_one : 0.6634291325000664 : asymp_jasb[0] : 0.7115733522582638 : asymp_jasb[1] : 1.043287918508297 : factor_ee_gl[0][0]: : factor_ee_gl[1][0]: : factor_ee_gl[2][0]: : factor_ee_gl[3][0]: #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); // calculate factor_ee_gl double factor_ee_gl[walk_num][4][elec_num]; rc = qmckl_get_jastrow_champ_factor_ee_gl(context, &(factor_ee_gl[0][0][0]),walk_num*4*elec_num); // check factor_ee_gl printf("%f %f\n", factor_ee_gl[0][0][0], -0.39319353942687446); assert(fabs(factor_ee_gl[0][0][0]+0.39319353942687446) < 1.e-12); printf("%f %f\n", factor_ee_gl[0][1][0], 1.0535615450668214); assert(fabs(factor_ee_gl[0][1][0]-1.0535615450668214) < 1.e-12); printf("%f %f\n", factor_ee_gl[0][2][0],-0.39098406960784515); assert(fabs(factor_ee_gl[0][2][0]+0.39098406960784515) < 1.e-12); printf("%f %f\n", factor_ee_gl[0][3][0],2.8650469630854483); assert(fabs(factor_ee_gl[0][3][0]-2.8650469630854483) < 1.e-12); #+end_src *** Electron-electron rescaled distances ~ee_distance_rescaled~ stores the matrix of the rescaled distances between all pairs of electrons: \[ C_{ij} = \frac{ 1 - e^{-\kappa r_{ij}}}{\kappa} \] where \(r_{ij}\) is the matrix of electron-electron distances. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_ee_distance_rescaled(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num; memcpy(distance_rescaled, ctx->jastrow_champ.ee_distance_rescaled, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Compute if necessary */ if (ctx->electron.walker.point.date > ctx->jastrow_champ.ee_distance_rescaled_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.ee_distance_rescaled != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.ee_distance_rescaled); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_ee_distance_rescaled", "Unable to free ctx->jastrow_champ.ee_distance_rescaled"); } ctx->jastrow_champ.ee_distance_rescaled = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.ee_distance_rescaled == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * sizeof(double); double* ee_distance_rescaled = (double*) qmckl_malloc(context, mem_info); if (ee_distance_rescaled == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_ee_distance_rescaled", NULL); } ctx->jastrow_champ.ee_distance_rescaled = ee_distance_rescaled; } qmckl_exit_code rc = qmckl_compute_ee_distance_rescaled(context, ctx->electron.num, ctx->jastrow_champ.rescale_factor_ee, ctx->electron.walker.num, ctx->electron.walker.point.coord.data, ctx->jastrow_champ.ee_distance_rescaled); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.ee_distance_rescaled_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_ee_distance_rescaled :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_ee_distance_rescaled_args | Variable | Type | In/Out | Description | |---------------------+----------------------------------------+--------+--------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_ee_distance_rescaled_doc(context, & elec_num, rescale_factor_ee, walk_num, & coord, ee_distance_rescaled) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer(qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: elec_num real (c_double ) , intent(in) , value :: rescale_factor_ee integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coord(elec_num,walk_num,3) real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num) integer(qmckl_exit_code) :: info integer*8 :: k info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (elec_num <= 0) then info = QMCKL_INVALID_ARG_2 return endif if (walk_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif do k=1,walk_num info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num, & coord(1,k,1), elec_num * walk_num, & coord(1,k,1), elec_num * walk_num, & ee_distance_rescaled(1,1,k), elec_num, rescale_factor_ee) if (info /= QMCKL_SUCCESS) then exit endif end do end function qmckl_compute_ee_distance_rescaled_doc #+end_src #+begin_src c :tangle (eval h_private_func) :comments org :exports none qmckl_exit_code qmckl_compute_ee_distance_rescaled_doc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled ); qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled ); qmckl_exit_code qmckl_compute_ee_distance_rescaled ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled ); #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_ee_distance_rescaled_hpc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } if (elec_num <= 0) { return QMCKL_INVALID_ARG_2; } if (walk_num <= 0) { return QMCKL_INVALID_ARG_4; } if (coord == NULL) { return QMCKL_INVALID_ARG_5; } if (ee_distance_rescaled == NULL) { return QMCKL_INVALID_ARG_6; } int64_t sze = elec_num*walk_num; int64_t elec_num2= elec_num*elec_num; qmckl_exit_code result = QMCKL_SUCCESS; #pragma omp parallel { qmckl_exit_code rc = QMCKL_SUCCESS; #pragma omp for for (int64_t k=0 ; kelectron.num * ctx->electron.num * ctx->electron.walker.num; memcpy(distance_rescaled_gl, ctx->jastrow_champ.ee_distance_rescaled_gl, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Compute if necessary */ if (ctx->electron.walker.point.date > ctx->jastrow_champ.ee_distance_rescaled_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.ee_distance_rescaled_gl != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.ee_distance_rescaled_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_ee_distance_rescaled_gl", "Unable to free ctx->jastrow_champ.ee_distance_rescaled_gl"); } ctx->jastrow_champ.ee_distance_rescaled_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.ee_distance_rescaled_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * sizeof(double); double* ee_distance_rescaled_gl = (double*) qmckl_malloc(context, mem_info); if (ee_distance_rescaled_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_ee_distance_rescaled_gl", NULL); } ctx->jastrow_champ.ee_distance_rescaled_gl = ee_distance_rescaled_gl; } qmckl_exit_code rc = qmckl_compute_ee_distance_rescaled_gl(context, ctx->electron.num, ctx->jastrow_champ.rescale_factor_ee, ctx->electron.walker.num, ctx->electron.walker.point.coord.data, ctx->jastrow_champ.ee_distance_rescaled_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.ee_distance_rescaled_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_ee_distance_rescaled_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_ee_distance_rescaled_gl_args | Variable | Type | In/Out | Description | |---------------------------+-------------------------------------------+--------+-------------------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | out | Electron-electron rescaled distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_ee_distance_rescaled_gl_doc(context, & elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_gl) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer(qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: elec_num real (c_double ) , intent(in) , value :: rescale_factor_ee integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: coord(elec_num,walk_num,3) real (c_double ) , intent(out) :: ee_distance_rescaled_gl(4,elec_num,elec_num,walk_num) integer(qmckl_exit_code) :: info integer*8 :: k info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (elec_num <= 0) then info = QMCKL_INVALID_ARG_2 return endif if (walk_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif do k=1,walk_num info = qmckl_distance_rescaled_gl(context, 'T', 'T', elec_num, elec_num, & coord(1,k,1), elec_num*walk_num, & coord(1,k,1), elec_num*walk_num, & ee_distance_rescaled_gl(1,1,1,k), elec_num, rescale_factor_ee) if (info /= QMCKL_SUCCESS) then exit endif end do end function qmckl_compute_ee_distance_rescaled_gl_doc #+end_src #+begin_src c :tangle (eval h_private_func) :comments org :exports none qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_doc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled_gl ); qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled_gl ); qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled_gl ); #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_ee_distance_rescaled_gl_hpc ( const qmckl_context context, const int64_t elec_num, const double rescale_factor_ee, const int64_t walk_num, const double* coord, double* const ee_distance_rescaled_gl ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (elec_num <= 0) return QMCKL_INVALID_ARG_2; if (walk_num <= 0) return QMCKL_INVALID_ARG_4; if (coord == NULL) return QMCKL_INVALID_ARG_5; if (ee_distance_rescaled_gl == NULL) return QMCKL_INVALID_ARG_6; int64_t sze = elec_num*walk_num; int64_t elec_num2= elec_num*elec_num*4; qmckl_exit_code result = QMCKL_SUCCESS; #pragma omp parallel { qmckl_exit_code rc = QMCKL_SUCCESS; #pragma omp for for (int64_t k=0 ; kjastrow_champ.type_nucl_num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_asymp_jasa", "Array too small. Expected nucleus.num"); } memcpy(asymp_jasa, ctx->jastrow_champ.asymp_jasa, 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_asymp_jasa(context, & asymp_jasa, 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 real(c_double), intent(out) :: asymp_jasa(size_max) end function qmckl_get_jastrow_champ_asymp_jasa 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_asymp_jasa(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasa(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_asymp_jasa", 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_asymp_jasa", NULL); } // /* Compute if necessary */ // if (ctx->date > ctx->jastrow_champ.asymp_jasa_date) { /* Allocate array */ if (ctx->jastrow_champ.asymp_jasa == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->jastrow_champ.type_nucl_num * sizeof(double); double* asymp_jasa = (double*) qmckl_malloc(context, mem_info); if (asymp_jasa == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_asymp_jasa", NULL); } ctx->jastrow_champ.asymp_jasa = asymp_jasa; } rc = qmckl_compute_jastrow_champ_asymp_jasa(context, ctx->jastrow_champ.aord_num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.a_vector, ctx->jastrow_champ.rescale_factor_en, ctx->jastrow_champ.asymp_jasa); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.asymp_jasa_date = ctx->date; // } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_asymp_jasa :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_asymp_jasa_args | Variable | Type | In/Out | Description | |---------------------+-------------------------------------+--------+----------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~aord_num~ | ~int64_t~ | in | Order of the polynomial | | ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types | | ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | Values of a | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | Electron nucleus distances | | ~asymp_jasa~ | ~double[type_nucl_num]~ | out | Asymptotic value | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_asymp_jasa_f(context, aord_num, type_nucl_num, a_vector, & rescale_factor_en, asymp_jasa) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: aord_num integer*8 , intent(in) :: type_nucl_num double precision , intent(in) :: a_vector(aord_num + 1, type_nucl_num) double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(out) :: asymp_jasa(type_nucl_num) integer*8 :: i, j, p double precision :: kappa_inv, x, asym_one info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (aord_num < 0) then info = QMCKL_INVALID_ARG_2 return endif do i=1,type_nucl_num kappa_inv = 1.0d0 / rescale_factor_en(i) asymp_jasa(i) = a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv) x = kappa_inv do p = 2, aord_num x = x * kappa_inv asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x end do end do end function qmckl_compute_jastrow_champ_asymp_jasa_f #+end_src #+CALL: generate_c_interface(table=qmckl_asymp_jasa_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_asymp_jasa & (context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa) & 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 :: aord_num integer (c_int64_t) , intent(in) , value :: type_nucl_num real (c_double ) , intent(in) :: a_vector(aord_num+1,type_nucl_num) real (c_double ) , intent(in) :: rescale_factor_en(type_nucl_num) real (c_double ) , intent(out) :: asymp_jasa(type_nucl_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_asymp_jasa_f info = qmckl_compute_jastrow_champ_asymp_jasa_f & (context, aord_num, type_nucl_num, a_vector, rescale_factor_en, asymp_jasa) end function qmckl_compute_jastrow_champ_asymp_jasa #+end_src #+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_asymp_jasa ( const qmckl_context context, const int64_t aord_num, const int64_t type_nucl_num, const double* a_vector, const double* rescale_factor_en, double* const asymp_jasa ); #+end_src **** Test #+name: asymp_jasa #+begin_src python :results output :exports none :noweb yes import numpy as np <> asymp_jasa = a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv) x = kappa_inv for p in range(1,aord_num): x = x * kappa_inv asymp_jasa += a_vector[p + 1] * x print("asymp_jasa[i] : ", asymp_jasa) #+end_src #+RESULTS: asymp_jasa : asymp_jasa[i] : [-1.75529774] double asymp_jasa[2]; rc = qmckl_get_jastrow_champ_asymp_jasa(context, asymp_jasa, type_nucl_num); // calculate asymp_jasb printf("%e %e\n", asymp_jasa[0], -1.75529774); assert(fabs(-1.75529774 - asymp_jasa[0]) < 1.e-8); #+end_src *** Electron-nucleus component Calculate the electron-electron jastrow component ~factor_en~ using the ~a_vector~ coeffecients and the electron-nucleus rescaled distances ~en_distance_rescaled~. \[ f_{\alpha}(R_{i\alpha}) = - \sum_{i,jelectron.walker.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_en", "Array too small. Expected walker.num"); } memcpy(factor_en, ctx->jastrow_champ.factor_en, 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_factor_en (context, & factor_en, 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 real(c_double), intent(out) :: factor_en(size_max) end function qmckl_get_jastrow_champ_factor_en 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_factor_en(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_factor_en(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_factor_en", 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_factor_en", NULL); } /* Check if en rescaled distance is provided */ rc = qmckl_provide_en_distance_rescaled(context); if(rc != QMCKL_SUCCESS) return rc; /* Provided in finalize_jastrow */ /* rc = qmckl_provide_jastrow_champ_asymp_jasa(context); if(rc != QMCKL_SUCCESS) return rc; */ /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_en_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_en != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_en); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_en", "Unable to free ctx->jastrow_champ.factor_en"); } ctx->jastrow_champ.factor_en = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_en == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * sizeof(double); double* factor_en = (double*) qmckl_malloc(context, mem_info); if (factor_en == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_en", NULL); } ctx->jastrow_champ.factor_en = factor_en; } rc = qmckl_compute_jastrow_champ_factor_en(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.aord_num, ctx->jastrow_champ.a_vector, ctx->jastrow_champ.en_distance_rescaled, ctx->jastrow_champ.asymp_jasa, ctx->jastrow_champ.factor_en); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_en_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_en_doc :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_en_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nuclei | | ~aord_num~ | ~int64_t~ | in | Number of coefficients | | ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | List of coefficients | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~asymp_jasa~ | ~double[type_nucl_num]~ | in | Type of nuclei | | ~factor_en~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_en_doc( & context, walk_num, elec_num, nucl_num, type_nucl_num, & type_nucl_vector, aord_num, a_vector, & en_distance_rescaled, asymp_jasa, factor_en) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: aord_num real (c_double ) , intent(in) :: a_vector(aord_num+1,type_nucl_num) real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num) real (c_double ) , intent(in) :: asymp_jasa(type_nucl_num) real (c_double ) , intent(out) :: factor_en(walk_num) integer(qmckl_exit_code) :: info integer*8 :: i, a, p, nw double precision :: x, power_ser 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return endif if (type_nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return endif if (aord_num < 0) then info = QMCKL_INVALID_ARG_7 return endif do nw =1, walk_num factor_en(nw) = 0.0d0 do a = 1, nucl_num do i = 1, elec_num x = en_distance_rescaled(i, a, nw) factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)+1) * x / & (1.0d0 + a_vector(2, type_nucl_vector(a)+1) * x) - asymp_jasa(type_nucl_vector(a)+1) do p = 2, aord_num x = x * en_distance_rescaled(i, a, nw) factor_en(nw) = factor_en(nw) + a_vector(p + 1, type_nucl_vector(a)+1) * x end do end do end do end do end function qmckl_compute_jastrow_champ_factor_en_doc #+end_src #+CALL: generate_c_header(table=qmckl_factor_en_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_en ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* asymp_jasa, double* const factor_en ); qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* asymp_jasa, double* const factor_en ); qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* asymp_jasa, double* const factor_en ); #+end_src #+begin_src c :tangle (eval c) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_en ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* asymp_jasa, double* const factor_en ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_en_hpc #else return qmckl_compute_jastrow_champ_factor_en_doc #endif (context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, aord_num, a_vector, en_distance_rescaled, asymp_jasa, factor_en ); } #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* asymp_jasa, double* const factor_en ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_NULL_CONTEXT; if (walk_num <= 0) return QMCKL_INVALID_ARG_3; if (elec_num <= 0) return QMCKL_INVALID_ARG_3; if (nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_5; if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_6; if (aord_num < 0) return QMCKL_INVALID_ARG_7; if (a_vector == NULL) return QMCKL_INVALID_ARG_8; if (en_distance_rescaled == NULL) return QMCKL_INVALID_ARG_9; if (asymp_jasa == NULL) return QMCKL_INVALID_ARG_10; if (factor_en == NULL) return QMCKL_INVALID_ARG_11; const double de = (double) elec_num; #pragma omp parallel for for (int64_t nw=0 ; nw> <> factor_en = 0.0 for a in range(0,nucl_num): for i in range(0,elec_num): x = en_distance_rescaled[a][i] pow_ser = 0.0 for p in range(2,aord_num+1): x = x * en_distance_rescaled[a][i] pow_ser += a_vector[(p-1) + 1][type_nucl_vector[a]] * x factor_en += a_vector[0][type_nucl_vector[a]] * x \ / (1.0 + a_vector[1][type_nucl_vector[a]] * x) \ + pow_ser factor_en -= asymp_jasa[type_nucl_vector[a]] print("factor_en :",factor_en) #+end_src #+RESULTS: : asymp_jasa[i] : [-1.75529774] : factor_en : 22.781375792083587 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); double factor_en[walk_num]; rc = qmckl_get_jastrow_champ_factor_en(context, factor_en,walk_num); // calculate factor_en printf("%f %f\n", factor_en[0], 22.781375792083587); assert(fabs(22.781375792083587 - factor_en[0]) < 1.e-12); #+end_src *** Derivative Calculate the electron-electron jastrow component ~factor_en_gl~ derivative with respect to the electron coordinates using the ~en_distance_rescaled~ and ~en_distance_rescaled_gl~ which are already calculated previously. TODO: write equations. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_factor_en_gl(qmckl_context context, double* const factor_en_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_factor_en_gl(qmckl_context context, double* const factor_en_gl, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_factor_en_gl(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_en_gl", "Array too small. Expected 4*walker.num*elec_num"); } memcpy(factor_en_gl, ctx->jastrow_champ.factor_en_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_factor_en_gl (context, & factor_en_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 real(c_double), intent(out) :: factor_en_gl(size_max) end function qmckl_get_jastrow_champ_factor_en_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_factor_en_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_factor_en_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_factor_en_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_factor_en_gl", NULL); } /* Check if en rescaled distance is provided */ rc = qmckl_provide_en_distance_rescaled(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_en_distance_rescaled_gl(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_en_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_en_gl != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_en_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_en_gl", "Unable to free ctx->jastrow_champ.factor_en_gl"); } ctx->jastrow_champ.factor_en_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_en_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * 4 * ctx->electron.num * sizeof(double); double* factor_en_gl = (double*) qmckl_malloc(context, mem_info); if (factor_en_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_en_gl", NULL); } ctx->jastrow_champ.factor_en_gl = factor_en_gl; } rc = qmckl_compute_jastrow_champ_factor_en_gl(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.aord_num, ctx->jastrow_champ.a_vector, ctx->jastrow_champ.en_distance_rescaled, ctx->jastrow_champ.en_distance_rescaled_gl, ctx->jastrow_champ.factor_en_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_en_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_en_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_en_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~type_nucl_num~ | ~int64_t~ | in | Number of unique nuclei | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | IDs of unique nuclei | | ~aord_num~ | ~int64_t~ | in | Number of coefficients | | ~a_vector~ | ~double[type_nucl_num][aord_num+1]~ | in | List of coefficients | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][elec_num][4]~ | in | Electron-nucleus distance derivatives | | ~factor_en_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_jastrow_champ_factor_en_gl_doc( & context, walk_num, elec_num, nucl_num, type_nucl_num, & type_nucl_vector, aord_num, a_vector, & en_distance_rescaled, en_distance_rescaled_gl, factor_en_gl) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: walk_num integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: aord_num real (c_double ) , intent(in) :: a_vector(aord_num+1,type_nucl_num) real (c_double ) , intent(in) :: en_distance_rescaled(elec_num,nucl_num,walk_num) real (c_double ) , intent(in) :: en_distance_rescaled_gl(4, elec_num,nucl_num,walk_num) real (c_double ) , intent(out) :: factor_en_gl(elec_num,4,walk_num) integer(qmckl_exit_code) :: info integer*8 :: i, a, k, nw, ii double precision :: x, x1, kf double precision :: denom, invdenom, invdenom2, f double precision :: grad_c2 double precision :: dx(4) 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return endif if (aord_num < 0) then info = QMCKL_INVALID_ARG_7 return endif do nw =1, walk_num factor_en_gl(:,:,nw) = 0.0d0 do a = 1, nucl_num do i = 1, elec_num x = en_distance_rescaled(i,a,nw) if(abs(x) < 1.d-12) continue denom = 1.0d0 + a_vector(2, type_nucl_vector(a)+1) * x invdenom = 1.0d0 / denom invdenom2 = invdenom*invdenom dx(1) = en_distance_rescaled_gl(1,i,a,nw) dx(2) = en_distance_rescaled_gl(2,i,a,nw) dx(3) = en_distance_rescaled_gl(3,i,a,nw) dx(4) = en_distance_rescaled_gl(4,i,a,nw) f = a_vector(1, type_nucl_vector(a)+1) * invdenom2 grad_c2 = dx(1)*dx(1) + dx(2)*dx(2) + dx(3)*dx(3) factor_en_gl(i,1,nw) = factor_en_gl(i,1,nw) + f * dx(1) factor_en_gl(i,2,nw) = factor_en_gl(i,2,nw) + f * dx(2) factor_en_gl(i,3,nw) = factor_en_gl(i,3,nw) + f * dx(3) factor_en_gl(i,4,nw) = factor_en_gl(i,4,nw) & + f * (dx(4) - 2.d0 * a_vector(2, type_nucl_vector(a)+1) * grad_c2 * invdenom) kf = 2.d0 x1 = x x = 1.d0 do k=2, aord_num f = a_vector(k+1,type_nucl_vector(a)+1) * kf * x factor_en_gl(i,1,nw) = factor_en_gl(i,1,nw) + f * x1 * dx(1) factor_en_gl(i,2,nw) = factor_en_gl(i,2,nw) + f * x1 * dx(2) factor_en_gl(i,3,nw) = factor_en_gl(i,3,nw) + f * x1 * dx(3) factor_en_gl(i,4,nw) = factor_en_gl(i,4,nw) & + f * (x1 * dx(4) + (kf-1.d0) * grad_c2) x = x*x1 kf = kf + 1.d0 end do end do end do end do end function qmckl_compute_jastrow_champ_factor_en_gl_doc #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_gl_hpc (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_gl, double* const factor_en_gl ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_NULL_CONTEXT; if (walk_num <= 0) return QMCKL_INVALID_ARG_3; if (elec_num <= 0) return QMCKL_INVALID_ARG_3; if (nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_5; if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_6; if (aord_num < 0) return QMCKL_INVALID_ARG_7; if (a_vector == NULL) return QMCKL_INVALID_ARG_8; if (en_distance_rescaled == NULL) return QMCKL_INVALID_ARG_9; if (en_distance_rescaled_gl == NULL) return QMCKL_INVALID_ARG_10; if (factor_en_gl == NULL) return QMCKL_INVALID_ARG_11; double kf[aord_num+1]; for (int k=0 ; k<=aord_num ; ++k) { kf[k] = (double) k; } #pragma omp parallel for for (int64_t nw = 0; nw < walk_num; ++nw) { memset(&(factor_en_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double)); for (int64_t a = 0; a < nucl_num; ++a) { const double* dxj = &en_distance_rescaled_gl[4*elec_num*(a+nw*nucl_num)]; const double* xj = &en_distance_rescaled [ elec_num*(a+nw*nucl_num)]; const double* a_vec = &( a_vector[(aord_num+1)*type_nucl_vector[a]] ); double * restrict factor_en_gl_0 = &(factor_en_gl[nw*elec_num*4]); double * restrict factor_en_gl_1 = factor_en_gl_0 + elec_num; double * restrict factor_en_gl_2 = factor_en_gl_1 + elec_num; double * restrict factor_en_gl_3 = factor_en_gl_2 + elec_num; for (int64_t i = 0; i < elec_num; ++i) { double x = xj[i]; if (x < 1.e-12) continue; const double denom = 1.0 + a_vec[1]*x; const double invdenom = 1.0 / denom; const double invdenom2 = invdenom * invdenom; const double* restrict dx = dxj + 4*i; const double grad_c2 = dx[0]*dx[0] + dx[1]*dx[1] + dx[2]*dx[2]; double f = a_vec[0] * invdenom2; factor_en_gl_0[i] += f*dx[0]; factor_en_gl_1[i] += f*dx[1]; factor_en_gl_2[i] += f*dx[2]; factor_en_gl_3[i] += f*dx[3]; factor_en_gl_3[i] -= f*grad_c2*invdenom*2.0 * a_vec[1]; double xk[aord_num+1]; xk[0] = 1.0; for (int k=1 ; k<= aord_num ; ++k) { xk[k] = xk[k-1]*x; } for (int k=2 ; k<= aord_num ; ++k) { const double f1 = a_vec[k] * kf[k] * xk[k-2]; const double f2 = f1*xk[1]; factor_en_gl_0[i] += f2*dx[0]; factor_en_gl_1[i] += f2*dx[1]; factor_en_gl_2[i] += f2*dx[2]; factor_en_gl_3[i] += f2*dx[3]; factor_en_gl_3[i] += f1*kf[k-1]*grad_c2; } } } } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_en_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_gl_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_gl, double* const factor_en_gl ); qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_gl_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_gl, double* const factor_en_gl ); qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_gl, double* const factor_en_gl ); #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_gl (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const int64_t aord_num, const double* a_vector, const double* en_distance_rescaled, const double* en_distance_rescaled_gl, double* const factor_en_gl ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_en_gl_hpc #else return qmckl_compute_jastrow_champ_factor_en_gl_doc #endif (context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, aord_num, a_vector, en_distance_rescaled, en_distance_rescaled_gl, factor_en_gl ); } #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> kappa = 0.6 elec_coord = np.array(elec_coord)[0] nucl_coord = np.array(nucl_coord) elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float) for i in range(elec_num): for j in range(nucl_num): elnuc_dist[i, j] = np.linalg.norm(elec_coord[i] - nucl_coord[:,j]) elnuc_dist_gl = np.zeros(shape=(4, elec_num, nucl_num),dtype=float) for a in range(nucl_num): for i in range(elec_num): rij_inv = 1.0 / elnuc_dist[i, a] for ii in range(3): elnuc_dist_gl[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv elnuc_dist_gl[3, i, a] = 2.0 * rij_inv en_distance_rescaled_gl = np.zeros(shape=(4,elec_num,nucl_num),dtype=float) for a in range(nucl_num): for i in range(elec_num): f = 1.0 - kappa * en_distance_rescaled[a][i] for ii in range(4): en_distance_rescaled_gl[ii][i][a] = elnuc_dist_gl[ii][i][a] en_distance_rescaled_gl[3][i][a] = en_distance_rescaled_gl[3][i][a] + \ (-kappa * en_distance_rescaled_gl[0][i][a] * en_distance_rescaled_gl[0][i][a]) + \ (-kappa * en_distance_rescaled_gl[1][i][a] * en_distance_rescaled_gl[1][i][a]) + \ (-kappa * en_distance_rescaled_gl[2][i][a] * en_distance_rescaled_gl[2][i][a]) for ii in range(4): en_distance_rescaled_gl[ii][i][a] = en_distance_rescaled_gl[ii][i][a] * f third = 1.0 / 3.0 factor_en_gl = np.zeros(shape=(4,elec_num),dtype=float) dx = np.zeros(shape=(4),dtype=float) pow_ser_g = np.zeros(shape=(3),dtype=float) for a in range(nucl_num): for i in range(elec_num): x = en_distance_rescaled[a][i] if abs(x) < 1e-18: continue pow_ser_g = np.zeros(shape=(3),dtype=float) den = 1.0 + a_vector[1][type_nucl_vector[a]] * x invden = 1.0 / den invden2 = invden * invden invden3 = invden2 * invden xinv = 1.0 / (x + 1.0E-18) for ii in range(4): dx[ii] = en_distance_rescaled_gl[ii][i][a] lap1 = 0.0 lap2 = 0.0 lap3 = 0.0 for ii in range(3): x = en_distance_rescaled[a][i] if x < 1e-18: continue for p in range(2,aord_num+1): y = p * a_vector[(p-1) + 1][type_nucl_vector[a]] * x pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii] lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii] lap2 = lap2 + y x = x * en_distance_rescaled[a][i] lap3 = lap3 - 2.0 * a_vector[1][type_nucl_vector[a]] * dx[ii] * dx[ii] factor_en_gl[ii][i] = factor_en_gl[ii][i] - a_vector[0][type_nucl_vector[a]] * \ dx[ii] * invden2 - pow_ser_g[ii] ii = 3 lap2 = lap2 * dx[ii] * third lap3 = lap3 + den * dx[ii] lap3 = lap3 * (a_vector[0][type_nucl_vector[a]] * invden3) factor_en_gl[ii][i] = factor_en_gl[ii][i] - lap1 - lap2 - lap3 print("factor_en_gl[0][0]:",factor_en_gl[0][0]) print("factor_en_gl[1][0]:",factor_en_gl[1][0]) print("factor_en_gl[2][0]:",factor_en_gl[2][0]) print("factor_en_gl[3][0]:",factor_en_gl[3][0]) #+end_src #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); // calculate factor_en_gl double factor_en_gl[walk_num][4][elec_num]; rc = qmckl_get_jastrow_champ_factor_en_gl(context, &(factor_en_gl[0][0][0]),walk_num*4*elec_num); // check factor_en_gl assert(fabs( 0.19656663796630847 - factor_en_gl[0][0][0]) < 1.e-12); assert(fabs( -0.3945140890522283 - factor_en_gl[0][1][0]) < 1.e-12); assert(fabs( 0.5082964671286118 - factor_en_gl[0][2][0]) < 1.e-12); assert(fabs( -1.8409460670666289 - factor_en_gl[0][3][0]) < 1.e-12); #+end_src *** Electron-nucleus rescaled distances ~en_distance_rescaled~ stores the matrix of the rescaled distances between electrons and nuclei. \[ C_{i\alpha} = \frac{ 1 - e^{-\kappa_\alpha R_{i\alpha}}}{\kappa_\alpha} \] where \(R_{i\alpha}\) is the matrix of electron-nucleus distances. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_en_distance_rescaled(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); size_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num; memcpy(distance_rescaled, ctx->jastrow_champ.en_distance_rescaled, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); if (!(ctx->nucleus.provided)) { return QMCKL_NOT_PROVIDED; } /* Compute if necessary */ if (ctx->electron.walker.point.date > ctx->jastrow_champ.en_distance_rescaled_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.en_distance_rescaled != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.en_distance_rescaled); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_en_distance_rescaled", "Unable to free ctx->jastrow_champ.en_distance_rescaled"); } ctx->jastrow_champ.en_distance_rescaled = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.en_distance_rescaled == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double); double* en_distance_rescaled = (double*) qmckl_malloc(context, mem_info); if (en_distance_rescaled == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_en_distance_rescaled", NULL); } ctx->jastrow_champ.en_distance_rescaled = en_distance_rescaled; } qmckl_exit_code rc = qmckl_compute_en_distance_rescaled(context, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.rescale_factor_en, ctx->electron.walker.num, ctx->electron.walker.point.coord.data, ctx->nucleus.coord.data, ctx->jastrow_champ.en_distance_rescaled); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.en_distance_rescaled_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_en_distance_rescaled :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_en_distance_rescaled_args | Variable | Type | In/Out | Description | |------------------------+----------------------------------------+--------+-----------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~type_nucl_num~ | ~int64_t~ | in | Number of types of nuclei | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Number of types of nuclei | | ~rescale_factor_en~ | ~double[type_nucl_num]~ | in | The factor for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | | ~en_distance_rescaled~ | ~double[walk_num][nucl_num][elec_num]~ | out | Electron-nucleus distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes function qmckl_compute_en_distance_rescaled_doc(context, & elec_num, nucl_num, type_nucl_num, & type_nucl_vector, rescale_factor_en, walk_num, elec_coord, & nucl_coord, en_distance_rescaled) & bind(C) result(info) use, intrinsic :: iso_c_binding use qmckl implicit none integer (qmckl_context), intent(in), value :: context integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) real (c_double ) , intent(in) :: rescale_factor_en(type_nucl_num) integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: elec_coord(elec_num,walk_num,3) real (c_double ) , intent(in) :: nucl_coord(nucl_num,3) real (c_double ) , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num) integer(qmckl_exit_code) :: info integer*8 :: i, k double precision :: coord(3) info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (elec_num <= 0) then info = QMCKL_INVALID_ARG_2 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (walk_num <= 0) then info = QMCKL_INVALID_ARG_5 return endif do i=1, nucl_num coord(1:3) = nucl_coord(i,1:3) do k=1,walk_num info = qmckl_distance_rescaled(context, 'T', 'N', elec_num, 1_8, & elec_coord(1,k,1), elec_num*walk_num, coord, 3_8, & en_distance_rescaled(1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)+1)) if (info /= QMCKL_SUCCESS) then return endif end do end do end function qmckl_compute_en_distance_rescaled_doc #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_en_distance_rescaled_hpc ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* rescale_factor_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, double* const en_distance_rescaled ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (elec_num <= 0) return QMCKL_INVALID_ARG_2; if (nucl_num <= 0) return QMCKL_INVALID_ARG_3; if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_5; if (rescale_factor_en == NULL) return QMCKL_INVALID_ARG_6; if (walk_num <= 0) return QMCKL_INVALID_ARG_7; if (elec_coord == NULL) return QMCKL_INVALID_ARG_8; if (nucl_coord == NULL) return QMCKL_INVALID_ARG_9; if (en_distance_rescaled == NULL) return QMCKL_INVALID_ARG_10; int64_t sze = elec_num*walk_num; qmckl_exit_code result = QMCKL_SUCCESS; #pragma omp parallel { qmckl_exit_code rc = QMCKL_SUCCESS; #pragma omp for for (int64_t k=0 ; kelectron.num * ctx->nucleus.num * ctx->electron.walker.num; memcpy(distance_rescaled_gl, ctx->jastrow_champ.en_distance_rescaled_gl, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_en_distance_rescaled_gl(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); if (!(ctx->nucleus.provided)) { return QMCKL_NOT_PROVIDED; } /* Compute if necessary */ if (ctx->electron.walker.point.date > ctx->jastrow_champ.en_distance_rescaled_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.en_distance_rescaled_gl != NULL) { qmckl_exit_code rc = qmckl_free(context, ctx->jastrow_champ.en_distance_rescaled_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_en_distance_rescaled_gl", "Unable to free ctx->jastrow_champ.en_distance_rescaled_gl"); } ctx->jastrow_champ.en_distance_rescaled_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.en_distance_rescaled_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double); double* en_distance_rescaled_gl = (double*) qmckl_malloc(context, mem_info); if (en_distance_rescaled_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_en_distance_rescaled_gl", NULL); } ctx->jastrow_champ.en_distance_rescaled_gl = en_distance_rescaled_gl; } qmckl_exit_code rc = qmckl_compute_en_distance_rescaled_gl(context, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.rescale_factor_en, ctx->electron.walker.num, ctx->electron.walker.point.coord.data, ctx->nucleus.coord.data, ctx->jastrow_champ.en_distance_rescaled_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.en_distance_rescaled_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_en_distance_rescaled_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_en_distance_rescaled_gl_args | Variable | Type | In/Out | Description | |--------------------------------+-------------------------------------------+--------+---------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~type_nucl_num~ | ~int64_t~ | in | Number of nucleus types | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Array of nucleus types | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | The factors for rescaled distances | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~elec_coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates | | ~nucl_coord~ | ~double[3][elec_num]~ | in | Nuclear coordinates | | ~en_distance_rescaled_gl~ | ~double[walk_num][nucl_num][elec_num][4]~ | out | Electron-nucleus distance derivatives | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_en_distance_rescaled_gl_doc_f(context, elec_num, nucl_num, & type_nucl_num, type_nucl_vector, rescale_factor_en, walk_num, elec_coord, & nucl_coord, en_distance_rescaled_gl) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num integer*8 , intent(in) :: type_nucl_vector(nucl_num) double precision , intent(in) :: rescale_factor_en(nucl_num) integer*8 , intent(in) :: walk_num double precision , intent(in) :: elec_coord(elec_num,walk_num,3) double precision , intent(in) :: nucl_coord(nucl_num,3) double precision , intent(out) :: en_distance_rescaled_gl(4,elec_num,nucl_num,walk_num) integer*8 :: i, k double precision :: coord(3) info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (elec_num <= 0) then info = QMCKL_INVALID_ARG_2 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (walk_num <= 0) then info = QMCKL_INVALID_ARG_5 return endif do i=1, nucl_num coord(1:3) = nucl_coord(i,1:3) do k=1,walk_num info = qmckl_distance_rescaled_gl(context, 'T', 'T', elec_num, 1_8, & elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, & en_distance_rescaled_gl(1,1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)+1)) if (info /= QMCKL_SUCCESS) then return endif end do end do end function qmckl_compute_en_distance_rescaled_gl_doc_f #+end_src #+begin_src c :tangle (eval h_private_func) :comments org :exports none qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_doc ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const double* rescale_factor_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, double* const en_distance_rescaled_gl ); qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const double* rescale_factor_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, double* const en_distance_rescaled_gl ); qmckl_exit_code qmckl_compute_en_distance_rescaled_gl ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const double* rescale_factor_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, double* const en_distance_rescaled_gl ); #+end_src #+begin_src c :tangle (eval c) :comments org :exports none qmckl_exit_code qmckl_compute_en_distance_rescaled_gl_hpc ( const qmckl_context context, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const double* rescale_factor_en, const int64_t walk_num, const double* elec_coord, const double* nucl_coord, double* const en_distance_rescaled_gl ) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (elec_num <= 0) return QMCKL_INVALID_ARG_2; if (nucl_num <= 0) return QMCKL_INVALID_ARG_3; if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_5; if (rescale_factor_en == NULL) return QMCKL_INVALID_ARG_6; if (walk_num <= 0) return QMCKL_INVALID_ARG_7; if (elec_coord == NULL) return QMCKL_INVALID_ARG_8; if (nucl_coord == NULL) return QMCKL_INVALID_ARG_9; if (en_distance_rescaled_gl == NULL) return QMCKL_INVALID_ARG_10; int64_t sze = elec_num*walk_num; qmckl_exit_code result = QMCKL_SUCCESS; #pragma omp parallel { qmckl_exit_code rc = QMCKL_SUCCESS; #pragma omp for for (int64_t k=0 ; kelectron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1); if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_rescaled_e", "Array too small. Expected ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_e, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_e(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Check if ee distance is provided */ qmckl_exit_code rc = qmckl_provide_ee_distance(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.een_rescaled_e_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.een_rescaled_e != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_een_rescaled_e", "Unable to free ctx->jastrow_champ.een_rescaled_e"); } ctx->jastrow_champ.een_rescaled_e = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.een_rescaled_e == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1) * sizeof(double); double* een_rescaled_e = (double*) qmckl_malloc(context, mem_info); if (een_rescaled_e == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_een_rescaled_e", NULL); } ctx->jastrow_champ.een_rescaled_e = een_rescaled_e; } rc = qmckl_compute_een_rescaled_e(context, ctx->electron.walker.num, ctx->electron.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.rescale_factor_ee, ctx->electron.ee_distance, ctx->jastrow_champ.een_rescaled_e); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.een_rescaled_e_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_een_rescaled_e :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_rescaled_e_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 | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances for each walker | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | out | Electron-electron rescaled distances for each walker | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_een_rescaled_e_doc_f( & context, walk_num, elec_num, cord_num, rescale_factor_ee, & ee_distance, een_rescaled_e) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_ee double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num) double precision , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) double precision,dimension(:,:),allocatable :: een_rescaled_e_ij double precision :: x integer*8 :: i, j, k, l, nw 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (cord_num < 0) then info = QMCKL_INVALID_ARG_4 return endif allocate(een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1)) ! Prepare table of exponentiated distances raised to appropriate power een_rescaled_e = 0.0d0 do nw = 1, walk_num een_rescaled_e_ij = 0.0d0 een_rescaled_e_ij(:, 1) = 1.0d0 k = 0 do j = 1, elec_num do i = 1, j - 1 k = k + 1 een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw)) end do end do do l = 2, cord_num do k = 1, elec_num * (elec_num - 1)/2 een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l) * een_rescaled_e_ij(k, 2) end do end do ! prepare the actual een table een_rescaled_e(:, :, 0, nw) = 1.0d0 do l = 1, cord_num k = 0 do j = 1, elec_num do i = 1, j - 1 k = k + 1 x = een_rescaled_e_ij(k, l + 1) een_rescaled_e(i, j, l, nw) = x een_rescaled_e(j, i, l, nw) = x end do end do end do do l = 0, cord_num do j = 1, elec_num een_rescaled_e(j, j, l, nw) = 0.0d0 end do end do end do end function qmckl_compute_een_rescaled_e_doc_f #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_een_rescaled_e ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_een_rescaled_e_doc & (context, walk_num, elec_num, cord_num, rescale_factor_ee, & ee_distance, een_rescaled_e) & 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 integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) , value :: rescale_factor_ee real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_een_rescaled_e_doc_f info = qmckl_compute_een_rescaled_e_doc_f & (context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e) end function qmckl_compute_een_rescaled_e_doc #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ) { 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 (cord_num < 0) { return QMCKL_INVALID_ARG_4; } // Prepare table of exponentiated distances raised to appropriate power // init memset(een_rescaled_e,0,walk_num*(cord_num+1)*elec_num*elec_num*sizeof(double)); const size_t elec_pairs = (size_t) (elec_num * (elec_num - 1)) / 2; const size_t len_een_ij = (size_t) elec_pairs * (cord_num + 1); // number of elements for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1] // probably in C is better [cord+1, Ne*(Ne-1)/2] // elec_pairs = (elec_num * (elec_num - 1)) / 2; // len_een_ij = elec_pairs * (cord_num + 1); const size_t e2 = elec_num*elec_num; #ifdef HAVE_OPENMP #pragma omp parallel for #endif for (size_t nw = 0; nw < (size_t) walk_num; ++nw) { double* een_rescaled_e_ij = malloc(len_een_ij*sizeof(double)); memset(&(een_rescaled_e_ij[0]),0,len_een_ij*sizeof(double)); for (size_t kk = 0; kk < elec_pairs ; ++kk) { een_rescaled_e_ij[kk]= 1.0; } size_t kk = 0; for (size_t i = 0; i < (size_t) elec_num; ++i) { #ifdef HAVE_OPENMP #pragma omp simd #endif for (size_t j = 0; j < i; ++j) { een_rescaled_e_ij[j + kk + elec_pairs] = -rescale_factor_ee * ee_distance[j + i*elec_num + nw*e2]; } kk += i; } #ifdef HAVE_OPENMP #pragma omp simd #endif for (size_t k = elec_pairs; k < 2*elec_pairs; ++k) { een_rescaled_e_ij[k] = exp(een_rescaled_e_ij[k]); } for (size_t l = 2; l < (size_t) (cord_num+1); ++l) { #ifdef HAVE_OPENMP #pragma omp simd #endif for (size_t k = 0; k < elec_pairs; ++k) { // een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2) een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \ een_rescaled_e_ij[k + elec_pairs]; } } double* const een_rescaled_e_ = &(een_rescaled_e[nw*(cord_num+1)*e2]); // prepare the actual een table #ifdef HAVE_OPENMP #pragma omp simd #endif for (size_t i = 0; i < e2; ++i){ een_rescaled_e_[i] = 1.0; } for ( size_t l = 1; l < (size_t) (cord_num+1); ++l) { double* x = een_rescaled_e_ij + l*elec_pairs; double* const een_rescaled_e__ = &(een_rescaled_e_[l*e2]); double* een_rescaled_e_i = een_rescaled_e__; for (size_t i = 0; i < (size_t) elec_num; ++i) { for (size_t j = 0; j < i; ++j) { een_rescaled_e_i[j] = *x; een_rescaled_e__[i + j*elec_num] = *x; x += 1; } een_rescaled_e_i += elec_num; } } double* const x0 = &(een_rescaled_e[nw*e2*(cord_num+1)]); for (size_t l = 0; l < (size_t) (cord_num + 1); ++l) { double* x1 = &(x0[l*e2]); for (size_t j = 0; j < (size_t) elec_num; ++j) { ,*x1 = 0.0; x1 += 1+elec_num; } } free(een_rescaled_e_ij); } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_args,rettyp=get_value("CRetType"),fname="qmckl_compute_een_rescaled_e_doc") #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_een_rescaled_e ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_e_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_een_rescaled_e_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_een_rescaled_e ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* ee_distance, double* const een_rescaled_e ) { #ifdef HAVE_HPC return qmckl_compute_een_rescaled_e_hpc #else return qmckl_compute_een_rescaled_e_doc #endif (context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e); } #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> elec_coord = np.array(elec_coord)[0] elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float) for i in range(elec_num): for j in range(elec_num): elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j]) kappa = 0.6 een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float) een_rescaled_e_ij[:,0] = 1.0 k = 0 for j in range(elec_num): for i in range(j): een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j]) k = k + 1 for l in range(2, cord_num + 1): for k in range(elec_num * (elec_num - 1)//2): een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1] een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float) een_rescaled_e[:,:,0] = 1.0 for l in range(1,cord_num+1): k = 0 for j in range(elec_num): for i in range(j): x = een_rescaled_e_ij[k, l] een_rescaled_e[i, j, l] = x een_rescaled_e[j, i, l] = x k = k + 1 for l in range(0,cord_num+1): for j in range(0, elec_num): een_rescaled_e[j,j,l] = 0.0 print(" een_rescaled_e[0, 2, 1] = ",een_rescaled_e[0, 2, 1]) print(" een_rescaled_e[0, 3, 1] = ",een_rescaled_e[0, 3, 1]) print(" een_rescaled_e[0, 4, 1] = ",een_rescaled_e[0, 4, 1]) print(" een_rescaled_e[1, 3, 2] = ",een_rescaled_e[1, 3, 2]) print(" een_rescaled_e[1, 4, 2] = ",een_rescaled_e[1, 4, 2]) print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2]) #+end_src #+RESULTS: : een_rescaled_e[0, 2, 1] = 0.2211015082992776 : een_rescaled_e[0, 3, 1] = 0.2611178387068169 : een_rescaled_e[0, 4, 1] = 0.08840123507637472 : een_rescaled_e[1, 3, 2] = 0.10166855073546568 : een_rescaled_e[1, 4, 2] = 0.011311807324686948 : een_rescaled_e[1, 5, 2] = 0.5257156022077619 #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); double een_rescaled_e[walk_num][(cord_num + 1)][elec_num][elec_num]; rc = qmckl_get_jastrow_champ_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]),elec_num*elec_num*(cord_num+1)*walk_num); // value of (0,2,1) assert(fabs(een_rescaled_e[0][1][0][2]- 0.2211015082992776 ) < 1.e-12); assert(fabs(een_rescaled_e[0][1][0][3]- 0.2611178387068169 ) < 1.e-12); assert(fabs(een_rescaled_e[0][1][0][4]- 0.0884012350763747 ) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][3]- 0.1016685507354656 ) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][4]- 0.0113118073246869 ) < 1.e-12); assert(fabs(een_rescaled_e[0][2][1][5]- 0.5257156022077619 ) < 1.e-12); #+end_src *** Electron-electron rescaled distances derivatives in $J_\text{eeN}$ ~een_rescaled_e_gl~ stores the table of the derivatives of the rescaled distances between all pairs of electrons and raised to the power $p$ defined by ~cord_num~. Here we take its derivatives required for the een jastrow_champ. \[ \frac{\partial}{\partial x} \left[ {g_\text{e}(r)}\right]^p = -\frac{x}{r} \kappa_\text{e}\, p\,\left[ {g_\text{e}(r)}\right]^p \] \[ \Delta \left[ {g_\text{e}(r)}\right]^p = \frac{2}{r} \kappa_\text{e}\, p\,\left[ {g_\text{e}(r)}\right]^p \right] + \left(\frac{\partial}{\partial x}\left[ {g_\text{e}(r)}\right]^p \right)^2 + \left(\frac{\partial}{\partial y}\left[ {g_\text{e}(r)}\right]^p \right)^2 + \left(\frac{\partial}{\partial z}\left[ {g_\text{e}(r)}\right]^p \right)^2 \] **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_een_rescaled_e_gl(qmckl_context context, double* const distance_rescaled, 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_een_rescaled_e_gl(qmckl_context context, double* const distance_rescaled, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_een_rescaled_e_gl(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1); if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_gl", "Array too small. Expected ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_e_gl, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_e_gl(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Check if ee distance is provided */ qmckl_exit_code rc = qmckl_provide_een_rescaled_e(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.een_rescaled_e_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.een_rescaled_e_gl != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.een_rescaled_e_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_een_rescaled_e_gl", "Unable to free ctx->jastrow_champ.een_rescaled_e_gl"); } ctx->jastrow_champ.een_rescaled_e_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.een_rescaled_e_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1) * sizeof(double); double* een_rescaled_e_gl = (double*) qmckl_malloc(context, mem_info); if (een_rescaled_e_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_een_rescaled_e_gl", NULL); } ctx->jastrow_champ.een_rescaled_e_gl = een_rescaled_e_gl; } rc = qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl(context, ctx->electron.walker.num, ctx->electron.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.rescale_factor_ee, ctx->electron.walker.point.coord.data, ctx->electron.ee_distance, ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_e_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.een_rescaled_e_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_rescaled_e_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 | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_ee~ | ~double~ | in | Factor to rescale ee distances | | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron distances | | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | out | Electron-electron rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f( & context, walk_num, elec_num, cord_num, rescale_factor_ee, & coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_gl) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_ee double precision , intent(in) :: coord_ee(elec_num,3,walk_num) double precision , intent(in) :: ee_distance(elec_num,elec_num,walk_num) double precision , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) double precision , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num) double precision,dimension(:,:,:),allocatable :: elec_dist_gl double precision :: x, rij_inv, kappa_l integer*8 :: i, j, k, l, nw, ii allocate(elec_dist_gl(elec_num, 4, elec_num)) 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (cord_num < 0) then info = QMCKL_INVALID_ARG_4 return endif ! Prepare table of exponentiated distances raised to appropriate power een_rescaled_e_gl = 0.0d0 do nw = 1, walk_num do j = 1, elec_num do i = 1, j-1 rij_inv = 1.0d0 / ee_distance(i, j, nw) do ii = 1, 3 elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv end do elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv end do elec_dist_gl(j, :, j) = 0.0d0 do i = j+1, elec_num rij_inv = 1.0d0 / ee_distance(i, j, nw) do ii = 1, 3 elec_dist_gl(i, ii, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv end do elec_dist_gl(i, 4, j) = 2.0d0 * rij_inv end do end do ! prepare the actual een table do l = 1, cord_num kappa_l = - dble(l) * rescale_factor_ee do j = 1, elec_num do i = 1, elec_num een_rescaled_e_gl(i, 1, j, l, nw) = kappa_l * elec_dist_gl(i, 1, j) een_rescaled_e_gl(i, 2, j, l, nw) = kappa_l * elec_dist_gl(i, 2, j) een_rescaled_e_gl(i, 3, j, l, nw) = kappa_l * elec_dist_gl(i, 3, j) een_rescaled_e_gl(i, 4, j, l, nw) = kappa_l * elec_dist_gl(i, 4, j) een_rescaled_e_gl(i, 4, j, l, nw) = een_rescaled_e_gl(i, 4, j, l, nw) & + een_rescaled_e_gl(i, 1, j, l, nw) * een_rescaled_e_gl(i, 1, j, l, nw) & + een_rescaled_e_gl(i, 2, j, l, nw) * een_rescaled_e_gl(i, 2, j, l, nw) & + een_rescaled_e_gl(i, 3, j, l, nw) * een_rescaled_e_gl(i, 3, j, l, nw) een_rescaled_e_gl(i,1,j,l,nw) = een_rescaled_e_gl(i,1,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,2,j,l,nw) = een_rescaled_e_gl(i,2,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,3,j,l,nw) = een_rescaled_e_gl(i,3,j,l,nw) * een_rescaled_e(i,j,l,nw) een_rescaled_e_gl(i,4,j,l,nw) = een_rescaled_e_gl(i,4,j,l,nw) * een_rescaled_e(i,j,l,nw) end do end do end do end do end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_e_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t cord_num, const double rescale_factor_ee, const double* coord_ee, const double* ee_distance, const double* een_rescaled_e, double* const een_rescaled_e_gl ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_e_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_factor_een_rescaled_e_gl & (context, & walk_num, & elec_num, & cord_num, & rescale_factor_ee, & coord_ee, & ee_distance, & een_rescaled_e, & een_rescaled_e_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 integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) , value :: rescale_factor_ee real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) real (c_double ) , intent(in) :: ee_distance(elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_e_gl(elec_num,4,elec_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f info = qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl_f & (context, & walk_num, & elec_num, & cord_num, & rescale_factor_ee, & coord_ee, & ee_distance, & een_rescaled_e, & een_rescaled_e_gl) end function qmckl_compute_jastrow_champ_factor_een_rescaled_e_gl #+end_src **** Test #+name: een_e_gl #+begin_src python :results output :exports none :noweb yes import numpy as np <> elec_coord = np.array(elec_coord)[0] elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float) for i in range(elec_num): for j in range(elec_num): elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j]) elec_dist_gl = np.zeros(shape=(4,elec_num, elec_num),dtype=float) for j in range(elec_num): for i in range(elec_num): rij_inv = 1.0 / elec_dist[i, j] for ii in range(3): elec_dist_gl[ii, i, j] = -(elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv elec_dist_gl[3, i, j] = 2.0 * rij_inv elec_dist_gl[:, j, j] = 0.0 kappa = 0.6 een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float) een_rescaled_e_ij[:,0] = 1.0 k = 0 for j in range(elec_num): for i in range(j): een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j]) k = k + 1 for l in range(2, cord_num + 1): for k in range(elec_num * (elec_num - 1)//2): een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1] een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float) een_rescaled_e[:,:,0] = 1.0 for l in range(1,cord_num+1): k = 0 for j in range(elec_num): for i in range(j): x = een_rescaled_e_ij[k, l] een_rescaled_e[i, j, l] = x een_rescaled_e[j, i, l] = x k = k + 1 een_rescaled_e_gl = np.zeros(shape=(elec_num,4,elec_num,cord_num+1),dtype=float) for l in range(0,cord_num+1): kappa_l = -1.0 * kappa * l for j in range(0,elec_num): for i in range(0,elec_num): for ii in range(0,4): een_rescaled_e_gl[i,ii,j,l] = kappa_l * elec_dist_gl[ii,i,j] een_rescaled_e_gl[i,3,j,l] = een_rescaled_e_gl[i,3,j,l] + \ een_rescaled_e_gl[i,0,j,l] * een_rescaled_e_gl[i,0,j,l] + \ een_rescaled_e_gl[i,1,j,l] * een_rescaled_e_gl[i,1,j,l] + \ een_rescaled_e_gl[i,2,j,l] * een_rescaled_e_gl[i,2,j,l] for ii in range(0,4): een_rescaled_e_gl[i,ii,j,l] = een_rescaled_e_gl[i,ii,j,l] * een_rescaled_e[i,j,l] print(" een_rescaled_e_gl[1, 1, 3, 1] = ",een_rescaled_e_gl[0, 0, 2, 1]) print(" een_rescaled_e_gl[1, 1, 4, 1] = ",een_rescaled_e_gl[0, 0, 3, 1]) print(" een_rescaled_e_gl[1, 1, 5, 1] = ",een_rescaled_e_gl[0, 0, 4, 1]) print(" een_rescaled_e_gl[2, 1, 4, 2] = ",een_rescaled_e_gl[1, 0, 3, 2]) print(" een_rescaled_e_gl[2, 1, 5, 2] = ",een_rescaled_e_gl[1, 0, 4, 2]) print(" een_rescaled_e_gl[2, 1, 6, 2] = ",een_rescaled_e_gl[1, 0, 5, 2]) #+end_src #+begin_src c :tangle (eval c_test) double een_rescaled_e_gl[walk_num][(cord_num + 1)][elec_num][4][elec_num]; size_max=walk_num*(cord_num + 1)*elec_num*4*elec_num; rc = qmckl_get_jastrow_champ_een_rescaled_e_gl(context, &(een_rescaled_e_gl[0][0][0][0][0]),size_max); // value of (0,0,0,2,1) assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][3] + 0.03733086358273962 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][4] + 0.004922634822943517 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-12); #+end_src *** Electron-nucleus rescaled distances in $J_\text{eeN}$ ~een_rescaled_n~ stores the table of the rescaled distances between electrons and nuclei raised to the power \(p\) defined by ~cord_num~: \[ C_{i\alpha,p} = \left[ \exp\left(-\kappa_\alpha\, R_{i\alpha}\right) \right]^p \] where \(R_{i\alpha}\) is the matrix of electron-nucleus distances. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_een_rescaled_n(qmckl_context context, double* const distance_rescaled, 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_een_rescaled_n(qmckl_context context, double* const distance_rescaled, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_een_rescaled_n(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1); if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_gl", "Array too small. Expected ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_n, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_n(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Check if ee distance is provided */ qmckl_exit_code rc = qmckl_provide_en_distance(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.een_rescaled_n_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.een_rescaled_n != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_een_rescaled_n", "Unable to free ctx->jastrow_champ.een_rescaled_n"); } ctx->jastrow_champ.een_rescaled_n = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.een_rescaled_n == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1) * sizeof(double); double* een_rescaled_n = (double*) qmckl_malloc(context, mem_info); if (een_rescaled_n == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_een_rescaled_n", NULL); } ctx->jastrow_champ.een_rescaled_n = een_rescaled_n; } rc = qmckl_compute_een_rescaled_n(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.rescale_factor_en, ctx->electron.en_distance, ctx->jastrow_champ.een_rescaled_n); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.een_rescaled_n_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_een_rescaled_n :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_rescaled_n_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 | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_een_rescaled_n_f( & context, walk_num, elec_num, nucl_num, & type_nucl_num, type_nucl_vector, cord_num, rescale_factor_en, & en_distance, een_rescaled_n) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num) double precision , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) double precision :: x integer*8 :: i, a, k, l, nw 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return endif if (cord_num < 0) then info = QMCKL_INVALID_ARG_5 return endif ! Prepare table of exponentiated distances raised to appropriate power een_rescaled_n = 0.0d0 do nw = 1, walk_num ! prepare the actual een table een_rescaled_n(:, :, 0, nw) = 1.0d0 do a = 1, nucl_num do i = 1, elec_num een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)+1) * en_distance(a, i, nw)) end do end do do l = 2, cord_num do a = 1, nucl_num do i = 1, elec_num een_rescaled_n(i, a, l, nw) = een_rescaled_n(i, a, l - 1, nw) * een_rescaled_n(i, a, 1, nw) end do end do end do end do end function qmckl_compute_een_rescaled_n_f #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes /* qmckl_exit_code qmckl_compute_een_rescaled_n ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const int64_t cord_num, const double* rescale_factor_en, const double* en_distance, double* const een_rescaled_n ) { 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 (nucl_num <= 0) { return QMCKL_INVALID_ARG_4; } if (cord_num < 0) { return QMCKL_INVALID_ARG_5; } // Prepare table of exponentiated distances raised to appropriate power for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) { een_rescaled_n[i] = 1.0; } for (int nw = 0; nw < walk_num; ++nw) { for (int a = 0; a < nucl_num; ++a) { for (int i = 0; i < elec_num; ++i) { een_rescaled_n[i + a*elec_num + nw * elec_num*nucl_num*(cord_num+1)] = 1.0; een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_en[type_nucl_vector[a]] * en_distance[a + i*nucl_num + nw*elec_num*nucl_num]); } } for (int l = 2; l < (cord_num+1); ++l){ for (int a = 0; a < nucl_num; ++a) { for (int i = 0; i < elec_num; ++i) { een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] * een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)]; } } } } return QMCKL_SUCCESS; } */ #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_rescaled_n_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_een_rescaled_n & (context, & walk_num, & elec_num, & nucl_num, & type_nucl_num, & type_nucl_vector, & cord_num, & rescale_factor_en, & en_distance, & een_rescaled_n) & 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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_een_rescaled_n_f info = qmckl_compute_een_rescaled_n_f & (context, & walk_num, & elec_num, & nucl_num, & type_nucl_num, & type_nucl_vector, & cord_num, & rescale_factor_en, & en_distance, & een_rescaled_n) end function qmckl_compute_een_rescaled_n #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_rescaled_n_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_een_rescaled_n ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const int64_t cord_num, const double* rescale_factor_en, const double* en_distance, double* const een_rescaled_n ); #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> elec_coord = np.array(elec_coord)[0] nucl_coord = np.array(nucl_coord) elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float) for i in range(elec_num): for a in range(nucl_num): elnuc_dist[i, a] = np.linalg.norm(elec_coord[i] - nucl_coord[:,a]) kappa = 0.6 een_rescaled_n = np.zeros(shape=(nucl_num, elec_num, cord_num + 1), dtype=float) een_rescaled_n[:,:,0] = 1.0 for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, 1] = np.exp(-kappa * elnuc_dist[i, a]) for l in range(2,cord_num+1): for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1] print(" een_rescaled_n[0, 2, 1] = ",een_rescaled_n[0, 2, 1]) print(" een_rescaled_n[0, 3, 1] = ",een_rescaled_n[0, 3, 1]) print(" een_rescaled_n[0, 4, 1] = ",een_rescaled_n[0, 4, 1]) print(" een_rescaled_n[1, 3, 2] = ",een_rescaled_n[1, 3, 2]) print(" een_rescaled_n[1, 4, 2] = ",een_rescaled_n[1, 4, 2]) print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) #+end_src #+RESULTS: : een_rescaled_n[0, 2, 1] = : een_rescaled_n[0, 3, 1] = : een_rescaled_n[0, 4, 1] = : een_rescaled_n[1, 3, 2] = : een_rescaled_n[1, 4, 2] = : een_rescaled_n[1, 5, 2] = #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); double een_rescaled_n[walk_num][(cord_num + 1)][nucl_num][elec_num]; size_max=walk_num*(cord_num + 1)*nucl_num*elec_num; rc = qmckl_get_jastrow_champ_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]),size_max); // value of (0,2,1) assert(fabs(een_rescaled_n[0][1][0][2]-0.2603169838750542 )< 1.e-12); assert(fabs(een_rescaled_n[0][1][0][3]-0.3016180139679065 )< 1.e-12); assert(fabs(een_rescaled_n[0][1][0][4]-0.10506023826192266)< 1.e-12); assert(fabs(een_rescaled_n[0][2][1][3]-0.9267719759374164 )< 1.e-12); assert(fabs(een_rescaled_n[0][2][1][4]-0.11497585238132658)< 1.e-12); assert(fabs(een_rescaled_n[0][2][1][5]-0.07534033469115217)< 1.e-12); #+end_src *** Electron-nucleus rescaled distances derivatives in $J_\text{eeN}$ ~een_rescaled_n_gl~ stores the table of the derivatives of the rescaled distances between all electron-nucleus pairs and raised to the power $p$ defined by ~cord_num~. Here we take its derivatives required for the een jastrow_champ. \[ \frac{\partial}{\partial x} \left[ {g_\alpha(R_{i\alpha})}\right]^p = -\frac{x}{R_{i\alpha}} \kappa_\alpha\, p\,\left[ {g_\alpha(R_{i\alpha})}\right]^p \] \[ \Delta \left[ {g_\alpha(R_{i\alpha})}\right]^p = \frac{2}{R_{i\alpha}} \kappa_\alpha\, p\,\left[ {g_\alpha(R_{i\alpha})}\right]^p \right] + \left(\frac{\partial}{\partial x}\left[ {g_\alpha(R_{i\alpha})}\right]^p \right)^2 + \left(\frac{\partial}{\partial y}\left[ {g_\alpha(R_{i\alpha})}\right]^p \right)^2 + \left(\frac{\partial}{\partial z}\left[ {g_\alpha(R_{i\alpha})}\right]^p \right)^2 \] **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_een_rescaled_n_gl(qmckl_context context, double* const distance_rescaled, 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_een_rescaled_n_gl(qmckl_context context, double* const distance_rescaled, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_een_rescaled_n_gl(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1); if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_gl", "Array too small. Expected ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_n_gl, sze * sizeof(double)); return QMCKL_SUCCESS; } #+end_src **** Provide :noexport: #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_een_rescaled_n_gl(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); /* Check if ee distance is provided */ qmckl_exit_code rc = qmckl_provide_en_distance(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if ee distance is provided */ rc = qmckl_provide_een_rescaled_n(context); if(rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.een_rescaled_n_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.een_rescaled_n_gl != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.een_rescaled_n_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_een_rescaled_n_gl", "Unable to free ctx->jastrow_champ.een_rescaled_n_gl"); } ctx->jastrow_champ.een_rescaled_n_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.een_rescaled_n_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1) * sizeof(double); double* een_rescaled_n_gl = (double*) qmckl_malloc(context, mem_info); if (een_rescaled_n_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_een_rescaled_n_gl", NULL); } ctx->jastrow_champ.een_rescaled_n_gl = een_rescaled_n_gl; } rc = qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.rescale_factor_en, ctx->electron.walker.point.coord.data, ctx->nucleus.coord.data, ctx->electron.en_distance, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.een_rescaled_n_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_compute_jastrow_champ_factor_een_rescaled_n_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 | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~type_nucl_num~ | ~int64_t~ | in | Number of atom types | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | Types of atoms | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~rescale_factor_en~ | ~double[nucl_num]~ | in | Factor to rescale ee distances | | ~coord_ee~ | ~double[walk_num][3][elec_num]~ | in | Electron coordinates | | ~coord_n~ | ~double[3][nucl_num]~ | in | Nuclear coordinates | | ~en_distance~ | ~double[walk_num][elec_num][nucl_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus distances | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | out | Electron-nucleus rescaled distances | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f( & context, walk_num, elec_num, nucl_num, type_nucl_num, type_nucl_vector, & cord_num, rescale_factor_en, & coord_ee, coord_n, en_distance, een_rescaled_n, een_rescaled_n_gl) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: type_nucl_num integer*8 , intent(in) :: type_nucl_vector(nucl_num) integer*8 , intent(in) :: cord_num double precision , intent(in) :: rescale_factor_en(type_nucl_num) double precision , intent(in) :: coord_ee(elec_num,3,walk_num) double precision , intent(in) :: coord_n(nucl_num,3) double precision , intent(in) :: en_distance(nucl_num,elec_num,walk_num) double precision , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) double precision , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) double precision,dimension(:,:,:),allocatable :: elnuc_dist_gl double precision :: x, ria_inv, kappa_l integer*8 :: i, a, k, l, nw, ii allocate(elnuc_dist_gl(elec_num, 4, nucl_num)) 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 if (elec_num <= 0) then info = QMCKL_INVALID_ARG_3 return endif if (nucl_num <= 0) then info = QMCKL_INVALID_ARG_4 return endif if (cord_num < 0) then info = QMCKL_INVALID_ARG_5 return endif ! Prepare table of exponentiated distances raised to appropriate power een_rescaled_n_gl = 0.0d0 do nw = 1, walk_num ! prepare the actual een table do a = 1, nucl_num do i = 1, elec_num ria_inv = 1.0d0 / en_distance(a, i, nw) do ii = 1, 3 elnuc_dist_gl(i, ii, a) = (coord_ee(i, ii, nw) - coord_n(a, ii)) * ria_inv end do elnuc_dist_gl(i, 4, a) = 2.0d0 * ria_inv end do end do do l = 0, cord_num do a = 1, nucl_num kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1) do i = 1, elec_num een_rescaled_n_gl(i, 1, a, l, nw) = kappa_l * elnuc_dist_gl(i, 1, a) een_rescaled_n_gl(i, 2, a, l, nw) = kappa_l * elnuc_dist_gl(i, 2, a) een_rescaled_n_gl(i, 3, a, l, nw) = kappa_l * elnuc_dist_gl(i, 3, a) een_rescaled_n_gl(i, 4, a, l, nw) = kappa_l * elnuc_dist_gl(i, 4, a) een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) & + een_rescaled_n_gl(i, 1, a, l, nw) * een_rescaled_n_gl(i, 1, a, l, nw) & + een_rescaled_n_gl(i, 2, a, l, nw) * een_rescaled_n_gl(i, 2, a, l, nw) & + een_rescaled_n_gl(i, 3, a, l, nw) * een_rescaled_n_gl(i, 3, a, l, nw) een_rescaled_n_gl(i, 1, a, l, nw) = een_rescaled_n_gl(i, 1, a, l, nw) * & een_rescaled_n(i, a, l, nw) een_rescaled_n_gl(i, 2, a, l, nw) = een_rescaled_n_gl(i, 2, a, l, nw) * & een_rescaled_n(i, a, l, nw) een_rescaled_n_gl(i, 3, a, l, nw) = een_rescaled_n_gl(i, 3, a, l, nw) * & een_rescaled_n(i, a, l, nw) een_rescaled_n_gl(i, 4, a, l, nw) = een_rescaled_n_gl(i, 4, a, l, nw) * & een_rescaled_n(i, a, l, nw) end do end do end do end do end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f #+end_src # #+CALL: generate_c_header(table=qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t type_nucl_num, int64_t* const type_nucl_vector, const int64_t cord_num, const double* rescale_factor_en, const double* coord_ee, const double* coord_n, const double* en_distance, const double* een_rescaled_n, double* const een_rescaled_n_gl ); #+end_src #+CALL: generate_c_interface(table=qmckl_compute_jastrow_champ_factor_een_rescaled_n_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_factor_een_rescaled_n_gl & (context, & walk_num, & elec_num, & nucl_num, & type_nucl_num, & type_nucl_vector, & cord_num, & rescale_factor_en, & coord_ee, & coord_n, & en_distance, & een_rescaled_n, & een_rescaled_n_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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) integer (c_int64_t) , intent(in) , value :: cord_num real (c_double ) , intent(in) :: rescale_factor_en(nucl_num) real (c_double ) , intent(in) :: coord_ee(elec_num,3,walk_num) real (c_double ) , intent(in) :: coord_n(nucl_num,3) real (c_double ) , intent(in) :: en_distance(nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f info = qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl_f & (context, & walk_num, & elec_num, & nucl_num, & type_nucl_num, & type_nucl_vector, & cord_num, & rescale_factor_en, & coord_ee, & coord_n, & en_distance, & een_rescaled_n, & een_rescaled_n_gl) end function qmckl_compute_jastrow_champ_factor_een_rescaled_n_gl #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> elec_coord = np.array(elec_coord)[0] nucl_coord = np.array(nucl_coord) elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float) for i in range(elec_num): for a in range(nucl_num): elnuc_dist[i, a] = np.linalg.norm(elec_coord[i] - nucl_coord[:,a]) elnuc_dist_gl = np.zeros(shape=(4, elec_num, nucl_num),dtype=float) for a in range(nucl_num): for i in range(elec_num): rij_inv = 1.0 / elnuc_dist[i, a] for ii in range(3): elnuc_dist_gl[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv elnuc_dist_gl[3, i, a] = 2.0 * rij_inv kappa = 0.6 een_rescaled_n = np.zeros(shape=(nucl_num, elec_num, cord_num + 1), dtype=float) een_rescaled_n[:,:,0] = 1.0 for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, 1] = np.exp(-kappa * elnuc_dist[i, a]) for l in range(2,cord_num+1): for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1] een_rescaled_n_gl = np.zeros(shape=(elec_num,4,nucl_num,cord_num+1),dtype=float) for l in range(0,cord_num+1): kappa_l = -1.0 * kappa * l for j in range(0,elec_num): for a in range(0,nucl_num): for ii in range(0,4): een_rescaled_n_gl[j,ii,a,l] = kappa_l * elnuc_dist_gl[ii,j,a] een_rescaled_n_gl[j,3,a,l] = een_rescaled_n_gl[j,3,a,l] + \ een_rescaled_n_gl[j,0,a,l] * een_rescaled_n_gl[j,0,a,l] + \ een_rescaled_n_gl[j,1,a,l] * een_rescaled_n_gl[j,1,a,l] + \ een_rescaled_n_gl[j,2,a,l] * een_rescaled_n_gl[j,2,a,l] for ii in range(0,4): een_rescaled_n_gl[j,ii,a,l] = een_rescaled_n_gl[j,ii,a,l] * een_rescaled_n[a,j,l] print(" een_rescaled_n_gl[1, 1, 3, 1] = ",een_rescaled_n_gl[2, 0, 0, 1]) print(" een_rescaled_n_gl[1, 1, 4, 1] = ",een_rescaled_n_gl[3, 0, 0, 1]) print(" een_rescaled_n_gl[1, 1, 5, 1] = ",een_rescaled_n_gl[4, 0, 0, 1]) print(" een_rescaled_n_gl[2, 1, 4, 2] = ",een_rescaled_n_gl[3, 0, 1, 2]) print(" een_rescaled_n_gl[2, 1, 5, 2] = ",een_rescaled_n_gl[4, 0, 1, 2]) print(" een_rescaled_n_gl[2, 1, 6, 2] = ",een_rescaled_n_gl[5, 0, 1, 2]) #+end_src #+RESULTS: : een_rescaled_n_gl[1, 1, 3, 1] = : een_rescaled_n_gl[1, 1, 4, 1] = : een_rescaled_n_gl[1, 1, 5, 1] = : een_rescaled_n_gl[2, 1, 4, 2] = : een_rescaled_n_gl[2, 1, 5, 2] = : een_rescaled_n_gl[2, 1, 6, 2] = #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); double een_rescaled_n_gl[walk_num][(cord_num + 1)][nucl_num][4][elec_num]; size_max=walk_num*(cord_num + 1)*nucl_num*4*elec_num; rc = qmckl_get_jastrow_champ_een_rescaled_n_gl(context, &(een_rescaled_n_gl[0][0][0][0][0]),size_max); // value of (0,2,1) assert(fabs( -0.11234061209936878 - een_rescaled_n_gl[0][1][0][0][2]) < 1.e-12); assert(fabs( 0.0004440109367151707 - een_rescaled_n_gl[0][1][0][0][3]) < 1.e-12); assert(fabs( -0.012868642597346566 - een_rescaled_n_gl[0][1][0][0][4]) < 1.e-12); assert(fabs( 0.08601122289922644 - een_rescaled_n_gl[0][2][1][0][3]) < 1.e-12); assert(fabs( -0.058681563677207206 - een_rescaled_n_gl[0][2][1][0][4]) < 1.e-12); assert(fabs( 0.005359281880312882 - een_rescaled_n_gl[0][2][1][0][5]) < 1.e-12); #+end_src *** Temporary arrays for electron-electron-nucleus Jastrow $f_{een}$ Prepare ~c_vector_full~ and ~lkpm_combined_index~ tables required for the calculation of the three-body jastrow ~factor_een~ and its derivative ~factor_een_gl~. **** Compute dim_c_vector :PROPERTIES: :Name: qmckl_compute_dim_c_vector :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: Computes the dimension of the vector of parameters. #+begin_src python :exports results def compute(cord_num): dim_c_vector = 0 for p in range(2,cord_num+1): for k in range(p-1, -1, -1): if k != 0: lmax = p - k else: lmax = p - k - 2 for l in range(lmax, -1, -1): if ( ((p - k - l) & 1)==1): continue dim_c_vector += 1 return dim_c_vector return [ ("$N_{ord}$", "Number of parameters"), ("","") ] + \ [ (i, compute(i)) for i in range(1,11) ] #+end_src #+RESULTS: | $N_{ord}$ | Number of parameters | | | | | 1 | 0 | | 2 | 2 | | 3 | 6 | | 4 | 13 | | 5 | 23 | | 6 | 37 | | 7 | 55 | | 8 | 78 | | 9 | 106 | | 10 | 140 | #+NAME: qmckl_factor_dim_c_vector_args | Variable | Type | In/Out | Description | |----------------+-----------------+--------+------------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_c_vector~ | ~int64_t~ | out | Number of parameters per atom type | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_dim_c_vector_f( & context, cord_num, dim_c_vector) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: cord_num integer*8 , intent(out) :: dim_c_vector double precision :: x integer*8 :: i, a, k, l, p, lmax info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) then info = QMCKL_INVALID_CONTEXT return endif if (cord_num < 0) then info = QMCKL_INVALID_ARG_2 return endif dim_c_vector = 0 do p = 2, cord_num do k = p - 1, 0, -1 if (k .ne. 0) then lmax = p - k else lmax = p - k - 2 endif do l = lmax, 0, -1 if (iand(p - k - l, 1_8) == 1) cycle dim_c_vector = dim_c_vector + 1 end do end do end do end function qmckl_compute_dim_c_vector_f #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_compute_dim_c_vector ( const qmckl_context context, const int64_t cord_num, int64_t* const dim_c_vector){ int lmax; if (context == QMCKL_NULL_CONTEXT) { return QMCKL_INVALID_CONTEXT; } if (cord_num < 0) { return QMCKL_INVALID_ARG_2; } ,*dim_c_vector = 0; for (int p=2; p <= cord_num; ++p){ for (int k=p-1; k >= 0; --k) { if (k != 0) { lmax = p - k; } else { lmax = p - k - 2; } for (int l = lmax; l >= 0; --l) { if ( ((p - k - l) & 1)==1) continue; ,*dim_c_vector=*dim_c_vector+1; } } } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_dim_c_vector_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_dim_c_vector ( const qmckl_context context, const int64_t cord_num, int64_t* const dim_c_vector ); #+end_src **** Get #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_tmp_c(qmckl_context context, double* const tmp_c); qmckl_exit_code qmckl_get_jastrow_champ_dtmp_c(qmckl_context context, double* const dtmp_c); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_get_jastrow_champ_tmp_c(qmckl_context context, double* const tmp_c) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_c_vector_full(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_tmp_c(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); size_t sze = (ctx->jastrow_champ.cord_num) * (ctx->jastrow_champ.cord_num + 1) ,* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num; memcpy(tmp_c, ctx->jastrow_champ.tmp_c, sze * sizeof(double)); return QMCKL_SUCCESS; } qmckl_exit_code qmckl_get_jastrow_champ_dtmp_c(qmckl_context context, double* const dtmp_c) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_c_vector_full(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_dtmp_c(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); size_t sze = (ctx->jastrow_champ.cord_num) * (ctx->jastrow_champ.cord_num + 1) ,*4* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num; memcpy(dtmp_c, ctx->jastrow_champ.dtmp_c, sze * sizeof(double)); return QMCKL_SUCCESS; } #+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_c_vector_full(qmckl_context context); qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context); qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context); qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_c_vector_full(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); qmckl_exit_code rc = QMCKL_SUCCESS; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.c_vector_full_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.c_vector_full != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.c_vector_full); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_c_vector_full", "Unable to free ctx->jastrow_champ.c_vector_full"); } ctx->jastrow_champ.c_vector_full = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.c_vector_full == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->jastrow_champ.dim_c_vector * ctx->nucleus.num * sizeof(double); double* c_vector_full = (double*) qmckl_malloc(context, mem_info); if (c_vector_full == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_c_vector_full", NULL); } ctx->jastrow_champ.c_vector_full = c_vector_full; } rc = qmckl_compute_c_vector_full(context, ctx->nucleus.num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.type_nucl_num, ctx->jastrow_champ.type_nucl_vector, ctx->jastrow_champ.c_vector, ctx->jastrow_champ.c_vector_full); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.c_vector_full_date = ctx->date; } return QMCKL_SUCCESS; } qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); qmckl_exit_code rc = QMCKL_SUCCESS; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.lkpm_combined_index_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.lkpm_combined_index != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_ee", "Unable to free ctx->jastrow_champ.lkpm_combined_index"); } ctx->jastrow_champ.lkpm_combined_index = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.lkpm_combined_index == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = 4 * ctx->jastrow_champ.dim_c_vector * sizeof(int64_t); int64_t* lkpm_combined_index = (int64_t*) qmckl_malloc(context, mem_info); if (lkpm_combined_index == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_lkpm_combined_index", NULL); } ctx->jastrow_champ.lkpm_combined_index = lkpm_combined_index; } rc = qmckl_compute_lkpm_combined_index(context, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.lkpm_combined_index); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.lkpm_combined_index_date = ctx->date; } return QMCKL_SUCCESS; } qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); qmckl_exit_code rc = QMCKL_SUCCESS; rc = qmckl_provide_een_rescaled_e(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_een_rescaled_n(context); if (rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.tmp_c_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.tmp_c != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.tmp_c); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_tmp_c", "Unable to free ctx->jastrow_champ.tmp_c"); } ctx->jastrow_champ.tmp_c = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.tmp_c == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow_champ.cord_num) * (ctx->jastrow_champ.cord_num + 1) ,* ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double); double* tmp_c = (double*) qmckl_malloc(context, mem_info); if (tmp_c == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_tmp_c", NULL); } ctx->jastrow_champ.tmp_c = tmp_c; } rc = qmckl_compute_tmp_c(context, ctx->jastrow_champ.cord_num, ctx->electron.num, ctx->nucleus.num, ctx->electron.walker.num, ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.tmp_c); ctx->jastrow_champ.tmp_c_date = ctx->date; } return rc; } qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); rc = qmckl_provide_een_rescaled_e_gl(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_een_rescaled_n(context); if (rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.dtmp_c_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.dtmp_c != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.dtmp_c); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_dtmp_c", "Unable to free ctx->jastrow_champ.dtmp_c"); } ctx->jastrow_champ.dtmp_c = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.dtmp_c == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = (ctx->jastrow_champ.cord_num) * (ctx->jastrow_champ.cord_num + 1) ,* 4 * ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * sizeof(double); double* dtmp_c = (double*) qmckl_malloc(context, mem_info); if (dtmp_c == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_dtmp_c", NULL); } ctx->jastrow_champ.dtmp_c = dtmp_c; } rc = qmckl_compute_dtmp_c(context, ctx->jastrow_champ.cord_num, ctx->electron.num, ctx->nucleus.num, ctx->electron.walker.num, ctx->jastrow_champ.een_rescaled_e_gl, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.dtmp_c); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.dtmp_c_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute c_vector_full :PROPERTIES: :Name: qmckl_compute_c_vector_full :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_c_vector_full_args | Variable | Type | In/Out | Description | |--------------------+---------------------------------------+--------+------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~nucl_num~ | ~int64_t~ | in | Number of atoms | | ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | | ~type_nucl_num~ | ~int64_t~ | in | dimension of cord full table | | ~type_nucl_vector~ | ~int64_t[nucl_num]~ | in | dimension of cord full table | | ~c_vector~ | ~double[dim_c_vector][type_nucl_num]~ | in | dimension of cord full table | | ~c_vector_full~ | ~double[nucl_num][dim_c_vector]~ | out | Full list of coefficients | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_c_vector_full_doc_f( & context, nucl_num, dim_c_vector, type_nucl_num, & type_nucl_vector, c_vector, c_vector_full) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: dim_c_vector integer*8 , intent(in) :: type_nucl_num integer*8 , intent(in) :: type_nucl_vector(nucl_num) double precision , intent(in) :: c_vector(dim_c_vector, type_nucl_num) double precision , intent(out) :: c_vector_full(nucl_num, dim_c_vector) double precision :: x integer*8 :: i, a, k, l, nw info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (nucl_num <= 0) info = QMCKL_INVALID_ARG_2 if (dim_c_vector < 0) info = QMCKL_INVALID_ARG_3 if (type_nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (info /= QMCKL_SUCCESS) return do a = 1, nucl_num c_vector_full(a,1:dim_c_vector) = c_vector(1:dim_c_vector, type_nucl_vector(a)+1) end do end function qmckl_compute_c_vector_full_doc_f #+end_src #+CALL: generate_c_interface(table=qmckl_factor_c_vector_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_c_vector_full_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_c_vector_full_doc & (context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full) & 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 :: nucl_num integer (c_int64_t) , intent(in) , value :: dim_c_vector integer (c_int64_t) , intent(in) , value :: type_nucl_num integer (c_int64_t) , intent(in) :: type_nucl_vector(nucl_num) real (c_double ) , intent(in) :: c_vector(type_nucl_num,dim_c_vector) real (c_double ) , intent(out) :: c_vector_full(nucl_num,dim_c_vector) integer(c_int32_t), external :: qmckl_compute_c_vector_full_doc_f info = qmckl_compute_c_vector_full_doc_f & (context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full) end function qmckl_compute_c_vector_full_doc #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_c_vector_full_hpc ( const qmckl_context context, const int64_t nucl_num, const int64_t dim_c_vector, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* c_vector, double* const c_vector_full ) { if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (nucl_num <= 0) return QMCKL_INVALID_ARG_2; if (dim_c_vector < 0) return QMCKL_INVALID_ARG_3; if (type_nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (type_nucl_vector == NULL) return QMCKL_INVALID_ARG_5; if (c_vector == NULL) return QMCKL_INVALID_ARG_6; if (c_vector_full == NULL) return QMCKL_INVALID_ARG_7; for (int i=0; i < dim_c_vector; ++i) { for (int a=0; a < nucl_num; ++a){ c_vector_full[a + i*nucl_num] = c_vector[i + type_nucl_vector[a]*dim_c_vector]; } } return QMCKL_SUCCESS; } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_c_vector_full_args,rettyp=get_value("CRetType"),fname="qmckl_compute_c_vector_full_doc") #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_c_vector_full ( const qmckl_context context, const int64_t nucl_num, const int64_t dim_c_vector, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* c_vector, double* const c_vector_full ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_c_vector_full_doc ( const qmckl_context context, const int64_t nucl_num, const int64_t dim_c_vector, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* c_vector, double* const c_vector_full ); #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_c_vector_full_hpc ( const qmckl_context context, const int64_t nucl_num, const int64_t dim_c_vector, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* c_vector, double* const c_vector_full ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_c_vector_full ( const qmckl_context context, const int64_t nucl_num, const int64_t dim_c_vector, const int64_t type_nucl_num, const int64_t* type_nucl_vector, const double* c_vector, double* const c_vector_full ) { #ifdef HAVE_HPC return qmckl_compute_c_vector_full_hpc #else return qmckl_compute_c_vector_full_doc #endif (context, nucl_num, dim_c_vector, type_nucl_num, type_nucl_vector, c_vector, c_vector_full); } #+end_src **** Compute lkpm_combined_index :PROPERTIES: :Name: qmckl_compute_lkpm_combined_index :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: lkpm_combined_index_args | Variable | Type | In/Out | Description | |-----------------------+----------------------------+--------+-------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of cord full table | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | out | Full list of combined indices | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_lkpm_combined_index_doc_f( & context, cord_num, dim_c_vector, lkpm_combined_index) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: cord_num integer*8 , intent(in) :: dim_c_vector integer*8 , intent(out) :: lkpm_combined_index(dim_c_vector, 4) double precision :: x integer*8 :: i, a, k, l, kk, p, lmax, m info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (cord_num < 0) info = QMCKL_INVALID_ARG_2 if (dim_c_vector < 0) info = QMCKL_INVALID_ARG_3 if (info /= QMCKL_SUCCESS) return kk = 0 do p = 2, cord_num do k = p - 1, 0, -1 if (k /= 0) then lmax = p - k else lmax = p - k - 2 end if do l = lmax, 0, -1 if (iand(p - k - l, 1_8) .eq. 1_8) cycle m = (p - k - l)/2 kk = kk + 1 lkpm_combined_index(kk, 1) = l lkpm_combined_index(kk, 2) = k lkpm_combined_index(kk, 3) = p lkpm_combined_index(kk, 4) = m end do end do end do end function qmckl_compute_lkpm_combined_index_doc_f #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_lkpm_combined_index_hpc ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ) { int kk, lmax, m; if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (cord_num < 0) return QMCKL_INVALID_ARG_2; if (dim_c_vector < 0) return QMCKL_INVALID_ARG_3; kk = 0; for (int p = 2; p <= cord_num; ++p) { for (int k=(p-1); k >= 0; --k) { if (k != 0) { lmax = p - k; } else { lmax = p - k - 2; } for (int l=lmax; l >= 0; --l) { if (((p - k - l) & 1) == 1) continue; m = (p - k - l)/2; lkpm_combined_index[kk ] = l; lkpm_combined_index[kk + dim_c_vector] = k; lkpm_combined_index[kk + 2*dim_c_vector] = p; lkpm_combined_index[kk + 3*dim_c_vector] = m; kk = kk + 1; } } } return QMCKL_SUCCESS; } #+end_src #+CALL: generate_c_interface(table=lkpm_combined_index_args,rettyp=get_value("CRetType"),fname="qmckl_compute_lkpm_combined_index_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_lkpm_combined_index_doc & (context, cord_num, dim_c_vector, lkpm_combined_index) & 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 :: cord_num integer (c_int64_t) , intent(in) , value :: dim_c_vector integer (c_int64_t) , intent(out) :: lkpm_combined_index(dim_c_vector,4) integer(c_int32_t), external :: qmckl_compute_lkpm_combined_index_doc_f info = qmckl_compute_lkpm_combined_index_doc_f & (context, cord_num, dim_c_vector, lkpm_combined_index) end function qmckl_compute_lkpm_combined_index_doc #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ) { #ifdef HAVE_HPC return qmckl_compute_lkpm_combined_index_hpc #else return qmckl_compute_lkpm_combined_index_doc #endif (context, cord_num, dim_c_vector, lkpm_combined_index); } #+end_src #+CALL: generate_c_header(table=lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ); #+end_src #+CALL: generate_c_header(table=lkpm_combined_index_args,rettyp=get_value("CRetType"),fname="qmckl_compute_lkpm_combined_index_doc") #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_lkpm_combined_index_doc ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ); #+end_src #+CALL: generate_c_header(table=lkpm_combined_index_args,rettyp=get_value("CRetType"),fname="qmckl_compute_lkpm_combined_index_hpc") #+RESULTS: #+begin_src c :tangle (eval h_func) :comments org qmckl_exit_code qmckl_compute_lkpm_combined_index_hpc ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ); #+end_src #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ); #+end_src #+CALL: generate_c_header(table=lkpm_combined_index_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_lkpm_combined_index ( const qmckl_context context, const int64_t cord_num, const int64_t dim_c_vector, int64_t* const lkpm_combined_index ); #+end_src **** Compute tmp_c :PROPERTIES: :Name: qmckl_compute_tmp_c :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_tmp_c_args | Variable | Type | In/Out | Description | |------------------+------------------------------------------------------------------+--------+-----------------------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~cord_num~ | ~int64_t~ | in | Order of polynomials | | ~elec_num~ | ~int64_t~ | in | Number of electrons | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-electron rescaled factor | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | out | vector of non-zero coefficients | #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context, const int64_t cord_num, const int64_t elec_num, const int64_t nucl_num, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, double* const tmp_c ) { #ifdef HAVE_HPC return qmckl_compute_tmp_c_hpc #else return qmckl_compute_tmp_c_doc #endif (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c); } #+end_src # #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c") #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_tmp_c ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, const int64_t nucl_num, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, double* const tmp_c ); #+end_src #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_tmp_c_doc_f( & context, cord_num, elec_num, nucl_num, & walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: cord_num integer*8 , intent(in) :: elec_num integer*8 , intent(in) :: nucl_num integer*8 , intent(in) :: walk_num double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision :: x integer*8 :: i, j, a, l, kk, p, lmax, nw character :: TransA, TransB double precision :: alpha, beta integer*8 :: M, N, K, LDA, LDB, LDC TransA = 'N' TransB = 'N' alpha = 1.0d0 beta = 0.0d0 info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (cord_num < 0) info = QMCKL_INVALID_ARG_2 if (elec_num <= 0) info = QMCKL_INVALID_ARG_3 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (walk_num <= 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return M = elec_num N = nucl_num*(cord_num + 1) K = elec_num LDA = size(een_rescaled_e,1) LDB = size(een_rescaled_n,1) LDC = size(tmp_c,1) do nw=1, walk_num do i=0, cord_num-1 info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, & een_rescaled_e(1,1,i,nw),LDA*1_8, & een_rescaled_n(1,1,0,nw),LDB*1_8, & beta, & tmp_c(1,1,0,i,nw),LDC) end do end do end function qmckl_compute_tmp_c_doc_f #+end_src #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_tmp_c_doc ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, const int64_t nucl_num, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, double* const tmp_c ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_tmp_c_args,rettyp=get_value("FRetType"),fname="qmckl_compute_tmp_c_doc") #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_tmp_c_doc & (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) & 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 :: cord_num integer (c_int64_t) , intent(in) , value :: elec_num integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: walk_num real (c_double ) , intent(in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) integer(c_int32_t), external :: qmckl_compute_tmp_c_doc_f info = qmckl_compute_tmp_c_doc_f & (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c) end function qmckl_compute_tmp_c_doc #+end_src ***** CPU :noexport: #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_tmp_c_hpc ( const qmckl_context context, const int64_t cord_num, const int64_t elec_num, const int64_t nucl_num, const int64_t walk_num, const double* een_rescaled_e, const double* een_rescaled_n, double* const tmp_c ) { if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (cord_num < 0) return QMCKL_INVALID_ARG_2; if (elec_num <= 0) return QMCKL_INVALID_ARG_3; if (nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (walk_num <= 0) return QMCKL_INVALID_ARG_5; qmckl_exit_code info = QMCKL_SUCCESS; const char TransA = 'N'; const char TransB = 'N'; const double alpha = 1.0; const double beta = 0.0; const int64_t M = elec_num; const int64_t N = nucl_num*(cord_num + 1); const int64_t K = elec_num; const int64_t LDA = elec_num; const int64_t LDB = elec_num; const int64_t LDC = elec_num; const int64_t af = elec_num*elec_num; const int64_t bf = elec_num*nucl_num*(cord_num+1); const int64_t cf = bf; #ifdef HAVE_OPENMP #pragma omp parallel for collapse(2) #endif for (int64_t nw=0; nw < walk_num; ++nw) { for (int64_t i=0; i> elec_coord = np.array(elec_coord)[0] nucl_coord = np.array(nucl_coord) elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float) for i in range(elec_num): for a in range(nucl_num): elnuc_dist[i, a] = np.linalg.norm(elec_coord[i] - nucl_coord[:,a]) kappa = 0.6 een_rescaled_n = np.zeros(shape=(nucl_num, elec_num, cord_num + 1), dtype=float) een_rescaled_n[:,:,0] = 1.0 for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, 1] = np.exp(-kappa * elnuc_dist[i, a]) for l in range(2,cord_num+1): for a in range(nucl_num): for i in range(elec_num): een_rescaled_n[a, i, l] = een_rescaled_n[a, i, l - 1] * een_rescaled_n[a, i, 1] elec_dist = np.zeros(shape=(elec_num, elec_num),dtype=float) for i in range(elec_num): for j in range(elec_num): elec_dist[i, j] = np.linalg.norm(elec_coord[i] - elec_coord[j]) kappa = 0.6 een_rescaled_e_ij = np.zeros(shape=(elec_num * (elec_num - 1)//2, cord_num+1), dtype=float) een_rescaled_e_ij[:,0] = 1.0 k = 0 for j in range(elec_num): for i in range(j): een_rescaled_e_ij[k, 1] = np.exp(-kappa * elec_dist[i, j]) k = k + 1 for l in range(2, cord_num + 1): for k in range(elec_num * (elec_num - 1)//2): een_rescaled_e_ij[k, l] = een_rescaled_e_ij[k, l - 1] * een_rescaled_e_ij[k, 1] een_rescaled_e = np.zeros(shape=(elec_num, elec_num, cord_num + 1), dtype=float) een_rescaled_e[:,:,0] = 1.0 for l in range(1,cord_num+1): k = 0 for j in range(elec_num): for i in range(j): x = een_rescaled_e_ij[k, l] een_rescaled_e[i, j, l] = x een_rescaled_e[j, i, l] = x k = k + 1 for l in range(0,cord_num+1): for j in range(0, elec_num): een_rescaled_e[j,j,l] = 0.0 lkpm_of_cindex = np.array(lkpm_combined_index).T #+end_src #+RESULTS: helper_funcs #+begin_src c :tangle (eval c_test) assert(qmckl_electron_provided(context)); double tmp_c[walk_num][cord_num][cord_num+1][nucl_num][elec_num]; rc = qmckl_get_jastrow_champ_tmp_c(context, &(tmp_c[0][0][0][0][0])); double dtmp_c[walk_num][cord_num][cord_num+1][nucl_num][4][elec_num]; rc = qmckl_get_jastrow_champ_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0])); printf("%e\n%e\n", tmp_c[0][0][1][0][0], 3.954384); assert(fabs(tmp_c[0][0][1][0][0] - 3.954384) < 1e-6); printf("%e\n%e\n", dtmp_c[0][1][0][0][0][0],3.278657e-01); assert(fabs(dtmp_c[0][1][0][0][0][0] - 3.278657e-01 ) < 1e-6); #+end_src *** Electron-electron-nucleus Jastrow $f_{een}$ Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~ using the above prepared tables. TODO: write equations. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_factor_een(qmckl_context context, double* const factor_een, 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_factor_een(qmckl_context context, double* const factor_een, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_factor_een(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.walker.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een", "Array too small. Expected walk_num"); } memcpy(factor_een, ctx->jastrow_champ.factor_een, 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_factor_een (context, & factor_een, 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 real(c_double), intent(out) :: factor_een(size_max) end function qmckl_get_jastrow_champ_factor_een 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_factor_een(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_factor_een(qmckl_context context) { qmckl_exit_code rc; if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); if (ctx->jastrow_champ.cord_num > 0) { /* Check if en rescaled distance is provided */ rc = qmckl_provide_een_rescaled_e(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_jastrow_champ_c_vector_full(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_lkpm_combined_index(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if tmp_c is provided */ rc = qmckl_provide_tmp_c(context); if(rc != QMCKL_SUCCESS) return rc; } /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_een_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_een != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_een); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_een", "Unable to free ctx->jastrow_champ.factor_een"); } ctx->jastrow_champ.factor_een = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_een == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * sizeof(double); double* factor_een = (double*) qmckl_malloc(context, mem_info); if (factor_een == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_een", NULL); } ctx->jastrow_champ.factor_een = factor_een; } /* rc = qmckl_compute_jastrow_champ_factor_een_naive(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.factor_een); */ rc = qmckl_compute_jastrow_champ_factor_een(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.tmp_c, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.factor_een); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_een_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute naive :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_naive :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_naive_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_naive_f( & context, walk_num, elec_num, nucl_num, cord_num,& dim_c_vector, c_vector_full, lkpm_combined_index, & een_rescaled_e, een_rescaled_n, factor_een) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: factor_een(walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw double precision :: accu, accu2, cn info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (walk_num <= 0) info = QMCKL_INVALID_ARG_2 if (elec_num <= 0) info = QMCKL_INVALID_ARG_3 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return ! do nw =1, walk_num ! factor_een(nw) = 0.0d0 ! do n = 1, dim_c_vector ! l = lkpm_combined_index(n, 1) ! k = lkpm_combined_index(n, 2) ! p = lkpm_combined_index(n, 3) ! m = lkpm_combined_index(n, 4) ! do a = 1, nucl_num ! accu2 = 0.0d0 ! cn = c_vector_full(a, n) ! do j = 1, elec_num ! accu = 0.0d0 ! do i = 1, elec_num ! accu = accu + een_rescaled_e(i,j,k,nw) * & ! een_rescaled_n(i,a,m,nw) ! end do ! accu2 = accu2 + accu * een_rescaled_n(j,a,m + l,nw) ! end do ! factor_een(nw) = factor_een(nw) + accu2 * cn ! end do ! end do ! end do do nw =1, walk_num factor_een(nw) = 0.d0 do n = 1, dim_c_vector l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) p = lkpm_combined_index(n, 3) m = lkpm_combined_index(n, 4) do a = 1, nucl_num accu2 = 0.0d0 cn = c_vector_full(a, n) print *, a, l, k, p, cn do j = 1, elec_num accu = 0.0d0 do i = 1, j-1 accu = accu + een_rescaled_e(i,j,k,nw) * & (een_rescaled_n(i,a,l,nw) + een_rescaled_n(j,a,l,nw)) * & (een_rescaled_n(i,a,m,nw) * een_rescaled_n(j,a,m,nw)) end do accu2 = accu2 + accu end do factor_een(nw) = factor_een(nw) + accu2 * cn end do end do end do end function qmckl_compute_jastrow_champ_factor_een_naive_f #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_naive ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* een_rescaled_e, const double* een_rescaled_n, double* const factor_een ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_naive_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_factor_een_naive & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & een_rescaled_e, & een_rescaled_n, & factor_een) & 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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: dim_c_vector real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4) real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(out) :: factor_een(walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_naive_f info = qmckl_compute_jastrow_champ_factor_een_naive_f & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & een_rescaled_e, & een_rescaled_n, & factor_een) end function qmckl_compute_jastrow_champ_factor_een_naive #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_doc :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled distances | | ~factor_een~ | ~double[walk_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_doc_f( & context, walk_num, elec_num, nucl_num, cord_num, & dim_c_vector, c_vector_full, lkpm_combined_index, & tmp_c, een_rescaled_n, factor_een) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: factor_een(walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw double precision :: accu, accu2, cn info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (walk_num <= 0) info = QMCKL_INVALID_ARG_2 if (elec_num <= 0) info = QMCKL_INVALID_ARG_3 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return factor_een = 0.0d0 if (cord_num == 0) return do nw =1, walk_num do n = 1, dim_c_vector l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) p = lkpm_combined_index(n, 3) m = lkpm_combined_index(n, 4) do a = 1, nucl_num cn = c_vector_full(a, n) if(cn == 0.d0) cycle accu = 0.0d0 do j = 1, elec_num accu = accu + een_rescaled_n(j,a,m,nw) * tmp_c(j,a,m+l,k,nw) end do factor_een(nw) = factor_een(nw) + accu * cn end do end do end do end function qmckl_compute_jastrow_champ_factor_een_doc_f #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=qmckl_exit_code),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_doc (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* een_rescaled_n, double* const factor_een ); qmckl_exit_code qmckl_compute_jastrow_champ_factor_een (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* een_rescaled_n, double* const factor_een ); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een (const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* een_rescaled_n, double* const factor_een ) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_een_doc #else return qmckl_compute_jastrow_champ_factor_een_doc #endif (context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, tmp_c, een_rescaled_n, factor_een ); } #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_doc")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_doc & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & tmp_c, & een_rescaled_n, & factor_een) & 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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: dim_c_vector real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4) real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: factor_een(walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_doc_f info = qmckl_compute_jastrow_champ_factor_een_doc_f & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & tmp_c, & een_rescaled_n, & factor_een) end function qmckl_compute_jastrow_champ_factor_een_doc #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> <> kappa = 0.6 factor_een = 0.0 for n in range(0, dim_c_vector): l = lkpm_of_cindex[0,n] k = lkpm_of_cindex[1,n] p = lkpm_of_cindex[2,n] m = lkpm_of_cindex[3,n] for a in range(0, nucl_num): accu2 = 0.0 cn = c_vector_full[a][n] for j in range(0, elec_num): accu = 0.0 for i in range(0, elec_num): accu = accu + een_rescaled_e[i,j,k] * \ een_rescaled_n[a,i,m] accu2 = accu2 + accu * een_rescaled_n[a,j,m+l] factor_een = factor_een + accu2 * cn print("factor_een:",factor_een) #+end_src #+RESULTS: : factor_een: -0.382580260174321 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); double factor_een[walk_num]; rc = qmckl_get_jastrow_champ_factor_een(context, &(factor_een[0]),walk_num); assert(fabs(factor_een[0] + 0.382580260174321) < 1e-12); #+end_src *** Electron-electron-nucleus Jastrow $f_{een}$ derivative Calculate the electron-electron-nuclear three-body jastrow component ~factor_een_gl~ using the above prepared tables. TODO: write equations. **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_factor_een_gl(qmckl_context context, double* const factor_een_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_factor_een_gl(qmckl_context context, double* const factor_een_gl, const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_exit_code rc; rc = qmckl_provide_jastrow_champ_factor_een_gl(context); if (rc != QMCKL_SUCCESS) return rc; qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); int64_t sze = ctx->electron.walker.num * 4 * ctx->electron.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_gl", "Array too small. Expected 4*walk_num*elec_num"); } memcpy(factor_een_gl, ctx->jastrow_champ.factor_een_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_factor_een_gl (context, & factor_een_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 real(c_double), intent(out) :: factor_een_gl(size_max) end function qmckl_get_jastrow_champ_factor_een_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_factor_een_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_factor_een_gl(qmckl_context context) { qmckl_exit_code rc; if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); if (ctx->jastrow_champ.cord_num > 0) { /* Check if en rescaled distance is provided */ rc = qmckl_provide_een_rescaled_e(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance is provided */ rc = qmckl_provide_een_rescaled_e_gl(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_een_rescaled_n_gl(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_jastrow_champ_c_vector_full(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if en rescaled distance derivatives is provided */ rc = qmckl_provide_lkpm_combined_index(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if tmp_c is provided */ rc = qmckl_provide_tmp_c(context); if(rc != QMCKL_SUCCESS) return rc; /* Check if dtmp_c is provided */ rc = qmckl_provide_dtmp_c(context); if(rc != QMCKL_SUCCESS) return rc; } /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.factor_een_gl_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.factor_een_gl != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.factor_een_gl); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_factor_een_gl", "Unable to free ctx->jastrow_champ.factor_een_gl"); } ctx->jastrow_champ.factor_een_gl = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.factor_een_gl == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = 4 * ctx->electron.num * ctx->electron.walker.num * sizeof(double); double* factor_een_gl = (double*) qmckl_malloc(context, mem_info); if (factor_een_gl == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_factor_een_gl", NULL); } ctx->jastrow_champ.factor_een_gl = factor_een_gl; } /* rc = qmckl_compute_jastrow_champ_factor_een_gl_naive (context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.een_rescaled_e, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_e_gl, ctx->jastrow_champ.een_rescaled_n_gl, ctx->jastrow_champ.factor_een_gl); ,*/ rc = qmckl_compute_jastrow_champ_factor_een_gl(context, ctx->electron.walker.num, ctx->electron.num, ctx->nucleus.num, ctx->jastrow_champ.cord_num, ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.tmp_c, ctx->jastrow_champ.dtmp_c, ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n_gl, ctx->jastrow_champ.factor_een_gl); if (rc != QMCKL_SUCCESS) { return rc; } ctx->jastrow_champ.factor_een_gl_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute Naive :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_gl_naive :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_gl_naive_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Electron-nucleus rescaled | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_gl_naive_f( & context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector, & c_vector_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, & een_rescaled_e_gl, een_rescaled_n_gl, factor_een_gl)& result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector, 4) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) double precision , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: factor_een_gl(elec_num, 4, walk_num) integer*8 :: i, a, j, l, k, p, m, n, nw double precision :: accu, accu2, cn double precision :: daccu(1:4), daccu2(1:4) info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (walk_num <= 0) info = QMCKL_INVALID_ARG_2 if (elec_num <= 0) info = QMCKL_INVALID_ARG_3 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return factor_een_gl = 0.0d0 do nw =1, walk_num do n = 1, dim_c_vector l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) p = lkpm_combined_index(n, 3) m = lkpm_combined_index(n, 4) do a = 1, nucl_num cn = c_vector_full(a, n) do j = 1, elec_num accu = 0.0d0 accu2 = 0.0d0 daccu = 0.0d0 daccu2 = 0.0d0 do i = 1, elec_num accu = accu + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m, nw) accu2 = accu2 + een_rescaled_e(i, j, k, nw) * een_rescaled_n(i, a, m + l, nw) daccu(1:4) = daccu(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * & een_rescaled_n(i, a, m, nw) daccu2(1:4) = daccu2(1:4) + een_rescaled_e_gl(j, 1:4, i, k, nw) * & een_rescaled_n(i, a, m + l, nw) end do factor_een_gl(j, 1:4, nw) = factor_een_gl(j, 1:4, nw) + & (accu * een_rescaled_n_gl(j, 1:4, a, m + l, nw) & + daccu(1:4) * een_rescaled_n(j, a, m + l, nw) & + daccu2(1:4) * een_rescaled_n(j, a, m, nw) & + accu2 * een_rescaled_n_gl(j, 1:4, a, m, nw)) * cn factor_een_gl(j, 4, nw) = factor_een_gl(j, 4, nw) + 2.0d0 * ( & daccu (1) * een_rescaled_n_gl(j, 1, a, m + l, nw) + & daccu (2) * een_rescaled_n_gl(j, 2, a, m + l, nw) + & daccu (3) * een_rescaled_n_gl(j, 3, a, m + l, nw) + & daccu2(1) * een_rescaled_n_gl(j, 1, a, m, nw ) + & daccu2(2) * een_rescaled_n_gl(j, 2, a, m, nw ) + & daccu2(3) * een_rescaled_n_gl(j, 3, a, m, nw ) ) * cn end do end do end do end do end function qmckl_compute_jastrow_champ_factor_een_gl_naive_f #+end_src # #+CALL: generate_c_header(table=qmckl_factor_een_gl_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name")) #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl_naive ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* een_rescaled_e, const double* een_rescaled_n, const double* een_rescaled_e_gl, const double* een_rescaled_n_gl, double* const factor_een_gl ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_gl_naive_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_factor_een_gl_naive & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & een_rescaled_e, & een_rescaled_n, & een_rescaled_e_gl, & een_rescaled_n_gl, & factor_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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: dim_c_vector real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4) real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_e_gl(0:cord_num,elec_num,4,elec_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n_gl(0:cord_num,nucl_num,4,elec_num,walk_num) real (c_double ) , intent(out) :: factor_een_gl(elec_num,4,walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_gl_naive_f info = qmckl_compute_jastrow_champ_factor_een_gl_naive_f & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & een_rescaled_e, & een_rescaled_n, & een_rescaled_e_gl, & een_rescaled_n_gl, & factor_een_gl) end function qmckl_compute_jastrow_champ_factor_een_gl_naive #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_factor_een_gl :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_factor_een_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 | | ~nucl_num~ | ~int64_t~ | in | Number of nuclei | | ~cord_num~ | ~int64_t~ | in | order of polynomials | | ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector | | ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector | | ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices | | ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | Temporary intermediate tensor | | ~dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients | | ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor | | ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor | | ~factor_een_gl~ | ~double[walk_num][4][elec_num]~ | out | Derivative of Electron-nucleus jastrow | #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_factor_een_gl_doc_f( & context, walk_num, elec_num, nucl_num, & cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, & tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_gl, factor_een_gl)& result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector integer*8 , intent(in) :: lkpm_combined_index(dim_c_vector,4) double precision , intent(in) :: c_vector_full(nucl_num, dim_c_vector) double precision , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num) double precision , intent(out) :: factor_een_gl(elec_num,4,walk_num) integer*8 :: i, a, j, l, k, m, n, nw, ii double precision :: accu, accu2, cn info = QMCKL_SUCCESS if (context == QMCKL_NULL_CONTEXT) info = QMCKL_INVALID_CONTEXT if (walk_num <= 0) info = QMCKL_INVALID_ARG_2 if (elec_num <= 0) info = QMCKL_INVALID_ARG_3 if (nucl_num <= 0) info = QMCKL_INVALID_ARG_4 if (cord_num < 0) info = QMCKL_INVALID_ARG_5 if (info /= QMCKL_SUCCESS) return factor_een_gl = 0.0d0 if (cord_num == 0) return do nw =1, walk_num do n = 1, dim_c_vector l = lkpm_combined_index(n, 1) k = lkpm_combined_index(n, 2) m = lkpm_combined_index(n, 4) do a = 1, nucl_num cn = c_vector_full(a, n) if(cn == 0.d0) cycle do ii = 1, 4 do j = 1, elec_num factor_een_gl(j,ii,nw) = factor_een_gl(j,ii,nw) + ( & tmp_c(j,a,m,k,nw) * een_rescaled_n_gl(j,ii,a,m+l,nw) + & (dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + & (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + & tmp_c(j,a,m+l,k,nw) * een_rescaled_n_gl(j,ii,a,m,nw) & ) * cn end do end do cn = cn + cn do j = 1, elec_num factor_een_gl(j,4,nw) = factor_een_gl(j,4,nw) + ( & (dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_gl(j,1,a,m+l,nw) + & (dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_gl(j,2,a,m+l,nw) + & (dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_gl(j,3,a,m+l,nw) + & (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_gl(j,1,a,m ,nw) + & (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_gl(j,2,a,m ,nw) + & (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_gl(j,3,a,m ,nw) & ) * cn end do end do end do end do end function qmckl_compute_jastrow_champ_factor_een_gl_doc_f #+end_src #+CALL: generate_private_c_header(table=qmckl_factor_een_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_gl_doc" ) #+RESULTS: #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl_doc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* dtmp_c, const double* een_rescaled_n, const double* een_rescaled_n_gl, double* const factor_een_gl ); #+end_src #+CALL: generate_c_interface(table=qmckl_factor_een_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_gl_doc")) #+RESULTS: #+begin_src f90 :tangle (eval f) :comments org :exports none integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_een_gl_doc & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & tmp_c, & dtmp_c, & een_rescaled_n, & een_rescaled_n_gl, & factor_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 integer (c_int64_t) , intent(in) , value :: nucl_num integer (c_int64_t) , intent(in) , value :: cord_num integer (c_int64_t) , intent(in) , value :: dim_c_vector real (c_double ) , intent(in) :: c_vector_full(nucl_num,dim_c_vector) integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4) real (c_double ) , intent(in) :: tmp_c(elec_num,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(in) :: dtmp_c(elec_num,4,nucl_num,0:cord_num,0:cord_num-1,walk_num) real (c_double ) , intent(in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num,4,nucl_num,0:cord_num,walk_num) real (c_double ) , intent(out) :: factor_een_gl(elec_num,4,walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_factor_een_gl_doc_f info = qmckl_compute_jastrow_champ_factor_een_gl_doc_f & (context, & walk_num, & elec_num, & nucl_num, & cord_num, & dim_c_vector, & c_vector_full, & lkpm_combined_index, & tmp_c, & dtmp_c, & een_rescaled_n, & een_rescaled_n_gl, & factor_een_gl) end function qmckl_compute_jastrow_champ_factor_een_gl_doc #+end_src #+CALL: generate_private_c_header(table=qmckl_factor_een_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_gl" ) #+RESULTS: #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* dtmp_c, const double* een_rescaled_n, const double* een_rescaled_n_gl, double* const factor_een_gl ); #+end_src #+begin_src c :tangle (eval c) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl(const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double *c_vector_full, const int64_t *lkpm_combined_index, const double *tmp_c, const double *dtmp_c, const double *een_rescaled_n, const double *een_rescaled_n_gl, double* const factor_een_gl) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_factor_een_gl_hpc #else return qmckl_compute_jastrow_champ_factor_een_gl_doc #endif (context, walk_num, elec_num, nucl_num, cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_gl, factor_een_gl); } #+end_src ***** HPC implementation :noexport: #+CALL: generate_private_c_header(table=qmckl_factor_een_gl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_factor_een_gl_hpc" ) #+RESULTS: #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl_hpc ( const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double* c_vector_full, const int64_t* lkpm_combined_index, const double* tmp_c, const double* dtmp_c, const double* een_rescaled_n, const double* een_rescaled_n_gl, double* const factor_een_gl ); #+end_src #+begin_src c :tangle (eval c) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_factor_een_gl_hpc(const qmckl_context context, const int64_t walk_num, const int64_t elec_num, const int64_t nucl_num, const int64_t cord_num, const int64_t dim_c_vector, const double *c_vector_full, const int64_t *lkpm_combined_index, const double *tmp_c, const double *dtmp_c, const double *een_rescaled_n, const double *een_rescaled_n_gl, double* const factor_een_gl) { int64_t info = QMCKL_SUCCESS; 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 (nucl_num <= 0) return QMCKL_INVALID_ARG_4; if (cord_num < 0) return QMCKL_INVALID_ARG_5; memset(factor_een_gl, 0, elec_num*4*walk_num*sizeof(double)); if (cord_num == 0) return QMCKL_SUCCESS; const size_t elec_num2 = elec_num << 1; const size_t elec_num3 = elec_num * 3; #ifdef HAVE_OPENMP #pragma omp parallel for schedule(dynamic) #endif for (size_t nw = 0; nw < (size_t) walk_num; ++nw) { double* const restrict factor_een_gl_0nw = &(factor_een_gl[elec_num*4*nw]); for (size_t n = 0; n < (size_t) dim_c_vector; ++n) { const size_t l = lkpm_combined_index[n]; const size_t k = lkpm_combined_index[n+ dim_c_vector]; const size_t m = lkpm_combined_index[n+3*dim_c_vector]; const size_t en = elec_num*nucl_num; const size_t len = l*en; const size_t len4 = len << 2; const size_t cn = cord_num*nw; const size_t c1 = cord_num+1; const size_t addr0 = en*(m+c1*(k+cn)); const size_t addr1 = en*(m+cn); const double* restrict tmp_c_mkn = &(tmp_c[addr0]); const double* restrict tmp_c_mlkn = tmp_c_mkn + len; const double* restrict een_rescaled_n_mnw = &(een_rescaled_n[addr1]); const double* restrict een_rescaled_n_mlnw = een_rescaled_n_mnw + len; const double* restrict dtmp_c_mknw = &(dtmp_c[addr0 << 2]); const double* restrict dtmp_c_mlknw = dtmp_c_mknw + len4; const double* restrict een_rescaled_n_gl_mnw = &(een_rescaled_n_gl[addr1 << 2]); const double* restrict een_rescaled_n_gl_mlnw = een_rescaled_n_gl_mnw + len4; for (size_t a = 0; a < (size_t) nucl_num; a++) { double cn = c_vector_full[a+n*nucl_num]; if (cn == 0.0) continue; const size_t ishift = elec_num*a; const size_t ishift4 = ishift << 2; const double* restrict tmp_c_amlkn = tmp_c_mlkn + ishift; const double* restrict tmp_c_amkn = tmp_c_mkn + ishift; const double* restrict een_rescaled_n_amnw = een_rescaled_n_mnw + ishift; const double* restrict een_rescaled_n_amlnw = een_rescaled_n_mlnw + ishift; const double* restrict dtmp_c_0amknw = dtmp_c_mknw + ishift4; const double* restrict dtmp_c_0amlknw = dtmp_c_mlknw + ishift4; const double* restrict een_rescaled_n_gl_0amnw = een_rescaled_n_gl_mnw + ishift4; const double* restrict een_rescaled_n_gl_0amlnw = een_rescaled_n_gl_mlnw + ishift4; const double* restrict dtmp_c_1amknw = dtmp_c_0amknw + elec_num; const double* restrict dtmp_c_1amlknw = dtmp_c_0amlknw + elec_num; const double* restrict dtmp_c_2amknw = dtmp_c_0amknw + elec_num2; const double* restrict dtmp_c_2amlknw = dtmp_c_0amlknw + elec_num2; const double* restrict dtmp_c_3amknw = dtmp_c_0amknw + elec_num3; const double* restrict dtmp_c_3amlknw = dtmp_c_0amlknw + elec_num3; const double* restrict een_rescaled_n_gl_1amnw = een_rescaled_n_gl_0amnw + elec_num; const double* restrict een_rescaled_n_gl_1amlnw = een_rescaled_n_gl_0amlnw + elec_num; const double* restrict een_rescaled_n_gl_2amnw = een_rescaled_n_gl_0amnw + elec_num2; const double* restrict een_rescaled_n_gl_2amlnw = een_rescaled_n_gl_0amlnw + elec_num2; const double* restrict een_rescaled_n_gl_3amnw = een_rescaled_n_gl_0amnw + elec_num3; const double* restrict een_rescaled_n_gl_3amlnw = een_rescaled_n_gl_0amlnw + elec_num3; double* const restrict factor_een_gl_1nw = factor_een_gl_0nw + elec_num; double* const restrict factor_een_gl_2nw = factor_een_gl_0nw + elec_num2; double* const restrict factor_een_gl_3nw = factor_een_gl_0nw + elec_num3; double tmp3[elec_num]; for (size_t j = 0; j < (size_t) elec_num; ++j) { factor_een_gl_0nw[j] += cn * (tmp_c_amkn[j] * een_rescaled_n_gl_0amlnw[j] + dtmp_c_0amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_0amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amlkn[j] * een_rescaled_n_gl_0amnw[j]); tmp3[j] = dtmp_c_0amknw[j] * een_rescaled_n_gl_0amlnw[j] + dtmp_c_0amlknw[j] * een_rescaled_n_gl_0amnw[j]; } for (size_t j = 0; j < (size_t) elec_num; ++j) { factor_een_gl_1nw[j] += cn * (tmp_c_amkn[j] * een_rescaled_n_gl_1amlnw[j] + dtmp_c_1amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_1amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amlkn[j] * een_rescaled_n_gl_1amnw[j]); tmp3[j] += dtmp_c_1amknw[j] * een_rescaled_n_gl_1amlnw[j] + dtmp_c_1amlknw[j] * een_rescaled_n_gl_1amnw[j]; } for (size_t j = 0; j < (size_t) elec_num; ++j) { factor_een_gl_2nw[j] += cn * (tmp_c_amkn[j] * een_rescaled_n_gl_2amlnw[j] + dtmp_c_2amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_2amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amlkn[j] * een_rescaled_n_gl_2amnw[j]); tmp3[j] += dtmp_c_2amknw[j] * een_rescaled_n_gl_2amlnw[j] + dtmp_c_2amlknw[j] * een_rescaled_n_gl_2amnw[j]; } for (size_t j = 0; j < (size_t) elec_num; ++j) { factor_een_gl_3nw[j] += cn * (tmp_c_amkn[j] * een_rescaled_n_gl_3amlnw[j] + dtmp_c_3amknw[j] * een_rescaled_n_amlnw[j] + dtmp_c_3amlknw[j] * een_rescaled_n_amnw[j] + tmp_c_amlkn[j] * een_rescaled_n_gl_3amnw[j] + tmp3[j]*2.0); } } } } return info; } #+end_src **** Test #+begin_src python :results output :exports none :noweb yes import numpy as np <> <> <> kappa = 0.6 factor_een = 0.0 daccu = np.zeros(4, dtype=float) daccu2 = np.zeros(4, dtype=float) een_rescaled_e_gl_t = een_rescaled_e_gl.T print(een_rescaled_e_gl_t.shape) for n in range(0, dim_c_vector): l = lkpm_of_cindex[0,n] k = lkpm_of_cindex[1,n] m = lkpm_of_cindex[3,n] for a in range(0, nucl_num): cn = c_vector_full[a][n] for j in range(0, elec_num): accu = 0.0 accu2 = 0.0 daccu2 = 0.0 for i in range(0, elec_num): accu = accu + een_rescaled_e[i,j,k] * \ een_rescaled_n[a,i,m] accu2 = accu2 + een_rescaled_e[i,j,k] * \ een_rescaled_n[a,i,m+l] accu2 = accu2 + accu * een_rescaled_n[a,j,m+l] factor_een = factor_een + accu2 * cn print("factor_een:",factor_een) #+end_src #+RESULTS: : een_rescaled_e_gl[1, 1, 3, 1] = 0.09831391870751387 : een_rescaled_e_gl[1, 1, 4, 1] = 0.017204157459682526 : een_rescaled_e_gl[1, 1, 5, 1] = 0.013345768421098641 : een_rescaled_e_gl[2, 1, 4, 2] = 0.03733086358273962 : een_rescaled_e_gl[2, 1, 5, 2] = 0.004922634822943517 : een_rescaled_e_gl[2, 1, 6, 2] = 0.5416751547830984 : (6, 10, 4, 10) : factor_een: -14.956095654486404 #+begin_src c :tangle (eval c_test) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); double factor_een_gl[4][walk_num][elec_num]; rc = qmckl_get_jastrow_champ_factor_een_gl(context, &(factor_een_gl[0][0][0]),4*walk_num*elec_num); printf("%20.15e\n", factor_een_gl[0][0][0]); assert(fabs(8.967809309100624e-02 - factor_een_gl[0][0][0]) < 1e-12); printf("%20.15e\n", factor_een_gl[1][0][1]); assert(fabs(3.543090132452453e-02 - factor_een_gl[1][0][1]) < 1e-12); printf("%20.15e\n", factor_een_gl[2][0][2]); assert(fabs(8.996044894431991e-04 - factor_een_gl[2][0][2]) < 1e-12); printf("%20.15e\n", factor_een_gl[3][0][3]); assert(fabs(-1.175028308456619e+00 - factor_een_gl[3][0][3]) < 1e-12); #+end_src ** Total Jastrow *** Value Value of the total Jastrow factor: $\exp(J)$ **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes qmckl_exit_code qmckl_get_jastrow_champ_value(qmckl_context context, double* const value, 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_value(qmckl_context context, double* const value, 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_value", NULL); } qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); rc = qmckl_provide_jastrow_champ_value(context); if (rc != QMCKL_SUCCESS) return rc; int64_t sze=ctx->electron.walker.num; if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_value", "Array too small. Expected walker.num"); } memcpy(value, ctx->jastrow_champ.value, 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_value (context, & value, 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 real(c_double), intent(out) :: value(size_max) end function qmckl_get_jastrow_champ_value 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_value(qmckl_context context); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none qmckl_exit_code qmckl_provide_jastrow_champ_value(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_value", 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_value", NULL); } rc = qmckl_provide_jastrow_champ_factor_ee(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_jastrow_champ_factor_en(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_jastrow_champ_factor_een(context); if (rc != QMCKL_SUCCESS) return rc; /* Compute if necessary */ if (ctx->date > ctx->jastrow_champ.value_date) { if (ctx->electron.walker.num > ctx->electron.walker_old.num) { if (ctx->jastrow_champ.value != NULL) { rc = qmckl_free(context, ctx->jastrow_champ.value); if (rc != QMCKL_SUCCESS) { return qmckl_failwith( context, rc, "qmckl_provide_jastrow_champ_value", "Unable to free ctx->jastrow_champ.value"); } ctx->jastrow_champ.value = NULL; } } /* Allocate array */ if (ctx->jastrow_champ.value == NULL) { qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->electron.walker.num * sizeof(double); double* value = (double*) qmckl_malloc(context, mem_info); if (value == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, "qmckl_provide_jastrow_champ_value", NULL); } ctx->jastrow_champ.value = value; } rc = qmckl_compute_jastrow_champ_value_doc(context, ctx->electron.walker.num, ctx->jastrow_champ.factor_ee, ctx->jastrow_champ.factor_en, ctx->jastrow_champ.factor_een, ctx->jastrow_champ.value); ctx->jastrow_champ.value_date = ctx->date; } return QMCKL_SUCCESS; } #+end_src **** Compute :PROPERTIES: :Name: qmckl_compute_jastrow_champ_value_doc :CRetType: qmckl_exit_code :FRetType: qmckl_exit_code :END: #+NAME: qmckl_jastrow_champ_value_args | Variable | Type | In/Out | Description | |------------+--------------------+--------+----------------------| | ~context~ | ~qmckl_context~ | in | Global state | | ~walk_num~ | ~int64_t~ | in | Number of walkers | | ~f_ee~ | ~double[walk_num]~ | in | ee component | | ~f_en~ | ~double[walk_num]~ | in | eN component | | ~f_een~ | ~double[walk_num]~ | in | eeN component | | ~value~ | ~double[walk_num]~ | out | Total Jastrow factor | #+CALL: generate_c_interface(table=qmckl_jastrow_champ_value_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_value_doc & (context, walk_num, f_ee, f_en, f_een, value) & 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 real (c_double ) , intent(in) :: f_ee(walk_num) real (c_double ) , intent(in) :: f_en(walk_num) real (c_double ) , intent(in) :: f_een(walk_num) real (c_double ) , intent(out) :: value(walk_num) integer(c_int32_t), external :: qmckl_compute_jastrow_champ_value_doc_f info = qmckl_compute_jastrow_champ_value_doc_f & (context, walk_num, f_ee, f_en, f_een, value) end function qmckl_compute_jastrow_champ_value_doc #+end_src #+begin_src f90 :comments org :tangle (eval f) :noweb yes integer function qmckl_compute_jastrow_champ_value_doc_f(context, & walk_num, f_ee, f_en, f_een, value) & result(info) use qmckl implicit none integer(qmckl_context), intent(in) :: context integer*8 , intent(in) :: walk_num double precision , intent(in) :: f_ee(walk_num), f_en(walk_num), f_een(walk_num) double precision , intent(out) :: value(walk_num) integer*8 :: i 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 i = 1, walk_num value(i) = f_ee(i) + f_en(i) + f_een(i) end do do i = 1, walk_num ! Flush to zero to avoid floating-point exception if (value(i) < -100.d0) then value(i) = 0.d0 else value(i) = dexp(value(i)) endif end do end function qmckl_compute_jastrow_champ_value_doc_f #+end_src #+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_value") #+RESULTS: #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_value ( 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 #+CALL: generate_private_c_header(table=qmckl_jastrow_champ_value_args,rettyp=get_value("CRetType"),fname="qmckl_compute_jastrow_champ_value_doc") #+RESULTS: #+begin_src c :tangle (eval h_private_func) :comments org qmckl_exit_code qmckl_compute_jastrow_champ_value_doc ( 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 #+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 inline qmckl_exit_code qmckl_compute_jastrow_champ_value_hpc ( const qmckl_context context, const int64_t walk_num, const double* factor_ee, const double* factor_en, const double* factor_een, double* const value) { if (context == QMCKL_NULL_CONTEXT) return QMCKL_INVALID_CONTEXT; if (walk_num <= 0 ) return QMCKL_INVALID_ARG_2; if (factor_ee == NULL ) return QMCKL_INVALID_ARG_3; if (factor_en == NULL ) return QMCKL_INVALID_ARG_4; if (factor_een == NULL ) return QMCKL_INVALID_ARG_5; if (value == NULL ) return QMCKL_INVALID_ARG_6; for (int64_t i = 0; i < walk_num; ++i) { value[i] = exp(factor_ee[i] + factor_en[i] + factor_een[i]); } return QMCKL_SUCCESS; } #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes qmckl_exit_code qmckl_compute_jastrow_champ_value ( const qmckl_context context, const int64_t walk_num, const double* factor_ee, const double* factor_en, const double* factor_een, double* const value) { #ifdef HAVE_HPC return qmckl_compute_jastrow_champ_value_hpc #else return qmckl_compute_jastrow_champ_value_doc #endif (context, walk_num, factor_ee, factor_en, factor_een, value); } #+end_src **** Test #+begin_src c :tangle (eval c_test) printf("Total Jastrow value\n"); /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_ee(context, &(factor_ee[0]), walk_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_en(context, &(factor_en[0]), walk_num) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_een(context, &(factor_een[0]), walk_num) ); assert(rc == QMCKL_SUCCESS); double total_j[walk_num]; rc = qmckl_check(context, qmckl_get_jastrow_champ_value(context, &(total_j[0]), walk_num) ); assert(rc == QMCKL_SUCCESS); for (int64_t i=0 ; i< walk_num ; ++i) { assert (total_j[i] - exp(factor_ee[i] + factor_en[i] + factor_een[i]) < 1.e-12); } #+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 real(c_double), 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_gl(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_jastrow_champ_factor_en_gl(context); if (rc != QMCKL_SUCCESS) return rc; rc = qmckl_provide_jastrow_champ_factor_een_gl(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_gl, ctx->jastrow_champ.factor_en_gl, ctx->jastrow_champ.factor_een_gl, 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 #else return qmckl_compute_jastrow_champ_gl_doc #endif (context, walk_num, elec_num, value, gl_ee, gl_en, gl_een, gl); } #+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_gl(context, &(factor_ee_gl[0][0][0]), walk_num*elec_num*4) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_en_gl(context, &(factor_en_gl[0][0][0]), walk_num*elec_num*4) ); assert(rc == QMCKL_SUCCESS); rc = qmckl_check(context, qmckl_get_jastrow_champ_factor_een_gl(context, &(factor_een_gl[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