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Jastrow ee and en OK in QMC=Chem
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@ -19,9 +19,9 @@
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\[
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J_{\text{eN}}(\mathbf{r},\mathbf{R}) =
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\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}} -
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\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}}
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\frac{a_{1\,\alpha}\, f_\alpha(R_{i\alpha})}{1+a_{2\,\alpha}\, f_\alpha(R_{i\alpha})} +
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\sum_{p=2}^{N_\text{ord}^a} - a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha}
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\sum_{p=2}^{N_\text{ord}^a} a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha}
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\]
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$J_{\text{ee}}$ contains electron-electron terms:
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@ -3808,12 +3808,12 @@ integer function qmckl_compute_jastrow_champ_asymp_jasa_f(context, aord_num, typ
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kappa_inv = 1.0d0 / rescale_factor_en(i)
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asymp_jasa(i) = - a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
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asymp_jasa(i) = a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
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x = kappa_inv
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do p = 2, aord_num
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x = x * kappa_inv
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asymp_jasa(i) = asymp_jasa(i) - a_vector(p+1, i) * x
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asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x
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end do
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end do
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@ -3866,25 +3866,24 @@ 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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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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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] : [1.75529774]
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: asymp_jasa[i] : [-1.75529774]
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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_champ_asymp_jasa(context, asymp_jasa, type_nucl_num);
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// calculate asymp_jasb
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printf("%e %e\n", asymp_jasa[0], 1.75529774);
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assert(fabs(1.75529774 - asymp_jasa[0]) < 1.e-8);
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printf("%e %e\n", asymp_jasa[0], -1.75529774);
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assert(fabs(-1.75529774 - asymp_jasa[0]) < 1.e-8);
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#+end_src
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@ -4127,12 +4126,12 @@ integer function qmckl_compute_jastrow_champ_factor_en_doc_f( &
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do i = 1, elec_num
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x = en_distance_rescaled(i, a, nw)
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factor_en(nw) = factor_en(nw) - a_vector(1, type_nucl_vector(a)+1) * x / &
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factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)+1) * x / &
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(1.0d0 + a_vector(2, type_nucl_vector(a)+1) * x) - asymp_jasa(type_nucl_vector(a)+1)
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do p = 2, aord_num
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x = x * en_distance_rescaled(i, a, nw)
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factor_en(nw) = factor_en(nw) - a_vector(p + 1, type_nucl_vector(a)+1) * x
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factor_en(nw) = factor_en(nw) + a_vector(p + 1, type_nucl_vector(a)+1) * x
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end do
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end do
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@ -4263,19 +4262,19 @@ for a in range(0,nucl_num):
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for p in range(2,aord_num+1):
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x = x * en_distance_rescaled[a][i]
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pow_ser = pow_ser + a_vector[(p-1) + 1][type_nucl_vector[a]] * x
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pow_ser += a_vector[(p-1) + 1][type_nucl_vector[a]] * x
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factor_en = factor_en - a_vector[0][type_nucl_vector[a]] * x \
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factor_en += a_vector[0][type_nucl_vector[a]] * x \
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/ (1.0 + a_vector[1][type_nucl_vector[a]] * x) \
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- pow_ser
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+ pow_ser
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factor_en -= asymp_jasa[type_nucl_vector[a]]
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print("factor_en :",factor_en)
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#+end_src
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#+RESULTS:
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: asymp_jasa[i] : [1.75529774]
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: factor_en :
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: asymp_jasa[i] : [-1.75529774]
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: factor_en : 22.781375792083587
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#+begin_src c :tangle (eval c_test)
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@ -4286,8 +4285,8 @@ double factor_en[walk_num];
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rc = qmckl_get_jastrow_champ_factor_en(context, factor_en,walk_num);
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// calculate factor_en
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printf("%f %f\n", factor_en[0], -22.781375792083587);
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assert(fabs(-22.781375792083587 - factor_en[0]) < 1.e-12);
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printf("%f %f\n", factor_en[0], 2.781375792083587);
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assert(fabs(22.781375792083587 - factor_en[0]) < 1.e-12);
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#+end_src
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@ -4547,9 +4546,9 @@ integer function qmckl_compute_jastrow_champ_factor_en_gl_f( &
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lap3 = lap3 - 2.0d0 * a_vector(2, type_nucl_vector(a)+1) * dx(ii) * dx(ii)
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factor_en_gl(i, ii, nw) = factor_en_gl(i, ii, nw) - a_vector(1, type_nucl_vector(a)+1) &
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factor_en_gl(i, ii, nw) = factor_en_gl(i, ii, nw) + a_vector(1, type_nucl_vector(a)+1) &
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,* dx(ii) * invden2 &
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- power_ser_g(ii)
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+ power_ser_g(ii)
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end do
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@ -4557,7 +4556,7 @@ integer function qmckl_compute_jastrow_champ_factor_en_gl_f( &
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lap2 = lap2 * dx(ii) * third
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lap3 = lap3 + den * dx(ii)
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lap3 = lap3 * a_vector(1, type_nucl_vector(a)+1) * invden3
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factor_en_gl(i, ii, nw) = factor_en_gl(i, ii, nw) - lap1 - lap2 - lap3
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factor_en_gl(i, ii, nw) = factor_en_gl(i, ii, nw) + lap1 + lap2 + lap3
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end do
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end do
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@ -4738,10 +4737,10 @@ double factor_en_gl[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_champ_factor_en_gl(context, &(factor_en_gl[0][0][0]),walk_num*4*elec_num);
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// check factor_en_gl
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assert(fabs( -0.19656663796630847 - factor_en_gl[0][0][0]) < 1.e-12);
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assert(fabs( 0.3945140890522283 - factor_en_gl[0][1][0]) < 1.e-12);
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assert(fabs( -0.5082964671286118 - factor_en_gl[0][2][0]) < 1.e-12);
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assert(fabs( 1.8409460670666289 - factor_en_gl[0][3][0]) < 1.e-12);
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assert(fabs( 0.19656663796630847 - factor_en_gl[0][0][0]) < 1.e-12);
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assert(fabs( -0.3945140890522283 - factor_en_gl[0][1][0]) < 1.e-12);
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assert(fabs( 0.5082964671286118 - factor_en_gl[0][2][0]) < 1.e-12);
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assert(fabs( -1.8409460670666289 - factor_en_gl[0][3][0]) < 1.e-12);
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#+end_src
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