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Added asymp_a
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@ -18,9 +18,10 @@
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$J_{\text{eN}}$ contains electron-nucleus terms:
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\[
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J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}}
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J_{\text{eN}}(\mathbf{r},\mathbf{R}) =
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\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}}
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\frac{a_{1,\alpha}\, g_\alpha(R_{i\alpha})}{1+a_{2,\alpha}\, g_\alpha(R_{i\alpha})} +
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\sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^\infty
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\sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^{\infty \alpha}
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\]
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$J_{\text{ee}}$ contains electron-electron terms:
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@ -166,6 +167,8 @@ int main() {
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|-------------------------------------+-------------------------------------------------------------------+---------------------------------------------------------------------------------------------------------|
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| ~dim_c_vector~ | ~int64_t~ | Number of unique C coefficients |
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| ~dim_c_vector_date~ | ~uint64_t~ | Number of unique C coefficients |
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| ~asymp_jasa~ | ~double[nucl_num]~ | Asymptotic component |
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| ~asymp_jasa_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
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| ~asymp_jasb~ | ~double[2]~ | Asymptotic component (up- or down-spin) |
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| ~asymp_jasb_date~ | ~uint64_t~ | Ladt modification of the asymptotic component |
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| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | vector of non-zero coefficients |
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@ -202,7 +205,7 @@ nucl_coord = np.array([ [0.000000, 0.000000 ],
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[0.000000, 0.000000 ],
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[0.000000, 2.059801 ] ])
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elec_coord = [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
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elec_coord = np.array( [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
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[-0.587812193472177 , -0.128751981129274 , 0.187773606533075],
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[ 1.61335569047166 , -0.615556732874863 , -1.43165470979934 ],
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[-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 ],
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@ -211,9 +214,9 @@ elec_coord = [[[-0.250655104764153 , 0.503070975550133 , -0.16655
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[-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867],
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[ 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002],
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[-0.108090166832043 , 0.189161729653261 , 2.15398313919894],
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[ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]];
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[ 0.397978144318712 , -0.254277292595981 , 2.54553335476344]]])
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ee_distance_rescaled = [
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ee_distance_rescaled = np.array([
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[ 0.000000000000000, 0.000000000000000, 0.000000000000000,
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0.000000000000000, 0.000000000000000, 0.000000000000000,
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0.000000000000000, 0.000000000000000, 0.000000000000000,
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@ -253,7 +256,7 @@ ee_distance_rescaled = [
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[ 0.944400908070716, 0.922589018494961, 0.984615718580670,
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0.514328661540623, 0.692362267147064, 0.931894098453677,
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0.956034127544344, 0.931221472309472, 0.540903688625053,
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0.000000000000000 ]]
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0.000000000000000 ]])
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en_distance_rescaled = np.transpose(np.array([
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[ 0.443570948411811 , 0.467602196999105 , 0.893870160799932 ,
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@ -276,16 +279,16 @@ bord_num = 5
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cord_num = 5
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dim_c_vector= 23
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type_nucl_vector = [ 1, 1]
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a_vector = [
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a_vector = np.array([
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[0.000000000000000E+000],
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[0.000000000000000E+000],
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[-0.380512000000000E+000],
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[-0.157996000000000E+000],
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[-3.155800000000000E-002],
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[2.151200000000000E-002]]
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[2.151200000000000E-002]])
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b_vector = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
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2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003]
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b_vector =np.array( [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002,
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2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003])
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c_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000,
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9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000,
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8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003,
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@ -349,6 +352,7 @@ typedef struct qmckl_jastrow_struct{
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int64_t bord_num;
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int64_t cord_num;
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int64_t type_nucl_num;
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uint64_t asymp_jasa_date;
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uint64_t asymp_jasb_date;
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uint64_t tmp_c_date;
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uint64_t dtmp_c_date;
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@ -364,6 +368,7 @@ typedef struct qmckl_jastrow_struct{
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double * a_vector;
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double * b_vector;
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double * c_vector;
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double * asymp_jasa;
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double * asymp_jasb;
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double * factor_ee;
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double * factor_en;
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@ -1696,6 +1701,22 @@ qmckl_get_jastrow_asymp_jasb(qmckl_context context,
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}
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#+end_src
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**** Fortran interface
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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integer(qmckl_exit_code) function qmckl_get_jastrow_asymp_jasb(context, &
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asymp_jasb, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in), value :: context
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integer(c_int64_t), intent(in), value :: size_max
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double precision, intent(out) :: asymp_jasb(size_max)
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end function qmckl_get_jastrow_asymp_jasb
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end interface
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_jastrow_asymp_jasb(qmckl_context context);
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@ -2957,6 +2978,277 @@ assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
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#+end_src
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** Asymptotic component for \(J_{eN}\)
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Calculate the asymptotic component ~asymp_jasa~ to be substracted from the final
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electron-nucleus jastrow factor \(J_{\text{eN}}\). The asymptotic component is calculated
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via the ~a_vector~ and the electron-nucleus rescale factors ~rescale_factor_en~.
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\[
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J_{\text{en}}^{\infty \alpha} = \frac{a_1 \kappa_\alpha^{-1}}{1 + a_2 \kappa_\alpha^{-1}}
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\]
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code
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qmckl_get_jastrow_asymp_jasa(qmckl_context context,
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double* const asymp_jasa,
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const int64_t size_max);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code
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qmckl_get_jastrow_asymp_jasa(qmckl_context context,
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double* const asymp_jasa,
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const int64_t size_max)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_get_jastrow_asymp_jasa",
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NULL);
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_jastrow_asymp_jasa(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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int64_t sze = ctx->nucleus.num;
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if (size_max < sze) {
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return qmckl_failwith( context,
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QMCKL_INVALID_ARG_3,
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"qmckl_get_jastrow_asymp_jasa",
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"Array too small. Expected nucleus.num");
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}
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memcpy(asymp_jasa, ctx->jastrow.asymp_jasa, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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**** Fortran interface
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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integer(qmckl_exit_code) function qmckl_get_jastrow_asymp_jasa(context, &
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asymp_jasa, size_max) bind(C)
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (qmckl_context) , intent(in), value :: context
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integer(c_int64_t), intent(in), value :: size_max
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double precision, intent(out) :: asymp_jasa(size_max)
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end function qmckl_get_jastrow_asymp_jasa
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end interface
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_jastrow_asymp_jasa(qmckl_context context)
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{
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qmckl_exit_code rc;
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith( context,
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QMCKL_INVALID_CONTEXT,
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"qmckl_provide_jastrow_asymp_jasa",
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NULL);
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
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assert (ctx != NULL);
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if (!ctx->jastrow.provided) {
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return qmckl_failwith( context,
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QMCKL_NOT_PROVIDED,
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"qmckl_provide_jastrow_asymp_jasa",
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NULL);
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}
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.asymp_jasa_date) {
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/* Allocate array */
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if (ctx->jastrow.asymp_jasa == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->nucleus.num * sizeof(double);
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double* asymp_jasa = (double*) qmckl_malloc(context, mem_info);
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if (asymp_jasa == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_asymp_jasa",
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NULL);
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}
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ctx->jastrow.asymp_jasa = asymp_jasa;
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}
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rc = qmckl_compute_jastrow_asymp_jasa(context,
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ctx->jastrow.aord_num,
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ctx->jastrow.a_vector,
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ctx->jastrow.rescale_factor_en,
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ctx->nucleus.num,
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ctx->jastrow.asymp_jasa);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.asymp_jasa_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Compute
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:PROPERTIES:
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:Name: qmckl_compute_jastrow_asymp_jasa
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_asymp_jasa_args
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| Variable | Type | In/Out | Description |
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|---------------------+----------------------+--------+----------------------------|
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| ~context~ | ~qmckl_context~ | in | Global state |
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| ~aord_num~ | ~int64_t~ | in | Order of the polynomial |
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| ~a_vector~ | ~double[aord_num+1]~ | in | Values of a |
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| ~rescale_factor_en~ | ~double~ | in | Electron nucleus distances |
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| ~nucl_num~ | ~int64_t~ | in | Number of nuclei |
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| ~asymp_jasa~ | ~double[nucl_num]~ | out | Asymptotic value |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_jastrow_asymp_jasa_f(context, aord_num, a_vector, &
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rescale_factor_en, nucl_num, asymp_jasa) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: aord_num
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double precision , intent(in) :: a_vector(aord_num + 1)
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integer*8 , intent(in) :: nucl_num
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double precision , intent(in) :: rescale_factor_en(nucl_num)
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double precision , intent(out) :: asymp_jasa(nucl_num)
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integer*8 :: i, j, p
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double precision :: kappa_inv, x, asym_one
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (aord_num < 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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do i=1,nucl_num
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kappa_inv = 1.0d0 / rescale_factor_en(i)
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asymp_jasa(i) = a_vector(1) * kappa_inv / (1.0d0 + a_vector(2) * kappa_inv)
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x = kappa_inv
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do p = 1, aord_num
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x = x * kappa_inv
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asymp_jasa(i) = asymp_jasa(i) + a_vector(p + 1) * x
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end do
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end do
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end function qmckl_compute_jastrow_asymp_jasa_f
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
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const qmckl_context context,
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const int64_t aord_num,
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const double* a_vector,
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double* const rescale_factor_en,
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const int64_t nucl_num,
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double* const asymp_jasa ) {
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if (context == QMCKL_NULL_CONTEXT){
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return QMCKL_INVALID_CONTEXT;
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}
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if (aord_num < 0) {
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return QMCKL_INVALID_ARG_2;
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}
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for (int i = 0 ; i <= nucl_num; ++i) {
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const double kappa_inv = 1.0 / rescale_factor_en[i];
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asymp_jasa[i] = a_vector[0] * kappa_inv / (1.0 + a_vector[1] * kappa_inv);
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double x = kappa_inv;
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for (int p = 1; p < aord_num; ++p){
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x *= kappa_inv;
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asymp_jasa[i] = asymp_jasa[i] + a_vector[p + 1] * x;
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}
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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# #+CALL: generate_c_header(table=qmckl_asymp_jasa_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_compute_jastrow_asymp_jasa (
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const qmckl_context context,
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const int64_t aord_num,
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const double* a_vector,
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double* const rescale_factor_en,
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const int64_t nucl_num,
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double* const asymp_jasa );
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#+end_src
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*** Test
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#+name: asymp_jasa
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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<<jastrow_data>>
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asymp_jasa = a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv)
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x = kappa_inv
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for p in range(1,aord_num):
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x = x * kappa_inv
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asymp_jasa += a_vector[p + 1] * x
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print("asymp_jasa[i] : ", asymp_jasa)
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#+end_src
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#+RESULTS: asymp_jasa
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: asymp_jasa[i] : [-0.548554]
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#+begin_src c :tangle (eval c_test)
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double asymp_jasa[2];
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rc = qmckl_get_jastrow_asymp_jasa(context, asymp_jasa, nucl_num);
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// calculate asymp_jasb
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printf("%e %e\n", asymp_jasa[0], -0.548554);
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printf("%e %e\n", asymp_jasa[1], -0.548554);
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assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12);
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assert(fabs(-0.548554 - asymp_jasa[1]) < 1.e-12);
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#+end_src
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** Electron-nucleus component \(f_{en}\)
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Calculate the electron-electron jastrow component ~factor_en~ using the ~a_vector~
|
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Reference in New Issue
Block a user