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Finished factor_en_deriv_e. #22

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vijay gopal chilkuri 2021-07-06 18:57:14 +05:30
parent b0f4069c5b
commit 9df44ee026
1 changed files with 108 additions and 33 deletions
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org/qmckl_jastrow.org
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@ -116,9 +116,9 @@ elec_num = 10
nucl_num = 2
up_num = 5
down_num = 5
nucl_coord = [ [0.000000, 0.000000 ],
nucl_coord = np.array([ [0.000000, 0.000000 ],
[0.000000, 0.000000 ],
[2.059801, 2.059801 ] ]
[0.000000, 2.059801 ] ])
elec_coord = [[[-0.250655104764153 , 0.503070975550133 , -0.166554344502303],
[-0.587812193472177 , -0.128751981129274 , 0.187773606533075],
@ -1706,10 +1706,10 @@ double factor_ee[walk_num];
rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
// calculate factor_ee
//assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
#+end_src
** Electron-electron component derivative \(f'_{ee}\)
Calculate the derivative of the ~factor_ee~ using the ~ee_distance_rescaled~ and
@ -2126,10 +2126,10 @@ double factor_ee_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
// check factor_ee_deriv_e
//assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
#+end_src
@ -2421,12 +2421,11 @@ double factor_en[walk_num];
rc = qmckl_get_jastrow_factor_en(context, factor_en);
// calculate factor_en
//assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
#+end_src
** Electron-nucleus component derivative \(f'_{en}\)
Calculate the electron-electron jastrow component ~factor_en_deriv_e~ derivative
with respect to the electron coordinates using the ~en_distance_rescaled~ and
~en_distance_rescaled_deriv_e~ which are already calculated previously.
@ -2453,7 +2452,8 @@ qmckl_exit_code qmckl_get_jastrow_factor_en_deriv_e(qmckl_context context, doubl
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, ctx->electron.walk_num*sizeof(double));
int64_t sze = ctx->electron.walk_num * 4 * ctx->electron.num;
memcpy(factor_en_deriv_e, ctx->jastrow.factor_en_deriv_e, sze*sizeof(double));
return QMCKL_SUCCESS;
}
@ -2481,6 +2481,10 @@ qmckl_exit_code qmckl_provide_factor_en_deriv_e(qmckl_context context)
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_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Compute if necessary */
if (ctx->date > ctx->jastrow.factor_en_deriv_e_date) {
@ -2556,7 +2560,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
double precision , intent(in) :: aord_vector(aord_num, nucl_num)
double precision , intent(in) :: en_distance_rescaled(walk_num, elec_num, nucl_num)
double precision , intent(in) :: en_distance_rescaled_deriv_e(walk_num, 4, elec_num, nucl_num)
double precision , intent(out) :: factor_en_deriv_e(walk_num,4,elec_num)
double precision , intent(out) :: factor_en_deriv_e(elec_num,4,walk_num)
integer*8 :: i, a, p, ipar, nw, ii
double precision :: x, spin_fact, den, invden, invden2, invden3, xinv
@ -2625,7 +2629,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
factor_en_deriv_e(nw, ii, i) = factor_en_deriv_e(nw, ii, i) + aord_vector(1, type_nucl_vector(a)) &
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) &
* dx(ii) * invden2 &
+ power_ser_g(ii)
@ -2635,7 +2639,7 @@ integer function qmckl_compute_factor_en_deriv_e_f(context, walk_num, elec_num,
lap2 = lap2 * dx(ii) * third
lap3 = lap3 + den * dx(ii)
lap3 = lap3 * aord_vector(1, type_nucl_vector(a)) * invden3
factor_en_deriv_e(nw, ii, i) = factor_en_deriv_e(nw, ii, i) + lap1 + lap2 + lap3
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + lap1 + lap2 + lap3
end do
end do
@ -2719,36 +2723,107 @@ import numpy as np
<<jastrow_data>>
factor_en = 0.0
for a in range(0,nucl_num):
for i in range(0,elec_num):
x = en_distance_rescaled[i][a]
pow_ser = 0.0
for p in range(2,aord_num+1):
x = x * en_distance_rescaled[i][a]
pow_ser = pow_ser + aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
kappa = 1.0
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_deriv_e = 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_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv
elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
en_distance_rescaled_deriv_e = 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[i][a]
for ii in range(4):
en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a]
en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \
(-kappa * en_distance_rescaled_deriv_e[0][i][a] * en_distance_rescaled_deriv_e[0][i][a]) + \
(-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \
(-kappa * en_distance_rescaled_deriv_e[2][i][a] * en_distance_rescaled_deriv_e[2][i][a])
for ii in range(4):
en_distance_rescaled_deriv_e[ii][i][a] = en_distance_rescaled_deriv_e[ii][i][a] * f
third = 1.0 / 3.0
factor_en_deriv_e = 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[i][a]
if abs(x) < 1e-18:
continue
pow_ser_g = np.zeros(shape=(3),dtype=float)
den = 1.0 + aord_vector[1][type_nucl_vector[a]-1] * 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_deriv_e[ii][i][a]
lap1 = 0.0
lap2 = 0.0
lap3 = 0.0
for ii in range(3):
x = en_distance_rescaled[i][a]
if x < 1e-18:
continue
for p in range(2,aord_num+1):
y = p * aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * 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[i][a]
lap3 = lap3 - 2.0 * aord_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii]
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + aord_vector[0][type_nucl_vector[a]-1] * \
dx[ii] * invden2 + pow_ser_g[ii]
ii = 3
lap2 = lap2 * dx[ii] * third
lap3 = lap3 + den * dx[ii]
lap3 = lap3 * (aord_vector[0][type_nucl_vector[a]-1] * invden3)
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3
print("factor_en_deriv_e[0][0]:",factor_en_deriv_e[0][0])
print("factor_en_deriv_e[1][0]:",factor_en_deriv_e[1][0])
print("factor_en_deriv_e[2][0]:",factor_en_deriv_e[2][0])
print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
factor_en = factor_en + aord_vector[0][type_nucl_vector[a]-1] * en_distance_rescaled[i][a] \
/ (1.0 + aord_vector[1][type_nucl_vector[a]-1] * en_distance_rescaled[i][a]) \
+ pow_ser
print("factor_en :",factor_en)
#+end_src
#+RESULTS:
: factor_en : -5.865822569188727
: factor_en_deriv_e[0][0]: 0.11609919541763383
: factor_en_deriv_e[1][0]: -0.23301394780804574
: factor_en_deriv_e[2][0]: 0.17548337641865783
: factor_en_deriv_e[3][0]: -0.9667363412285741
#+begin_src c :tangle (eval c_test)
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
//double factor_en[walk_num];
//rc = qmckl_get_jastrow_factor_en(context, factor_en);
//
//// calculate factor_en
//assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
// calculate factor_en
assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
#+end_src