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Debugging Jastrow

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This commit is contained in:
Anthony Scemama 2023-05-22 19:15:17 +02:00
parent 95b579dfc8
commit 92705b7c87
3 changed files with 217 additions and 204 deletions
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8
configure.ac
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@ -427,12 +427,12 @@ AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])],
AS_IF([test "x$ok" = "xyes"], [ AS_IF([test "x$ok" = "xyes"], [
AS_IF([test "x$GCC" = "xyes"], [ AS_IF([test "x$GCC" = "xyes"], [
CPPFLAGS="-Wdate-time -D_FORTIFY_SOURCE=2" CPPFLAGS="-Wdate-time -D_FORTIFY_SOURCE=2"
CFLAGS="$CFLAGS \ CFLAGS="$CFLAGS -g \
-g -Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \ -Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \
-fsanitize=address -fno-omit-frame-pointer -fstack-protector-strong -Wformat -Werror=format-security \ -fno-omit-frame-pointer -fstack-protector-strong -Wformat -Werror=format-security \
-Wpointer-arith -Wcast-align -Wpedantic -Wextra -Walloc-zero -Werror \ -Wpointer-arith -Wcast-align -Wpedantic -Wextra -Walloc-zero -Werror \
" "
LDFLAGS="$LDFLAGS -fsanitize=address" LDFLAGS="$LDFLAGS"
]) ])
AS_IF([test "x$GFC" = "xyes"], [ AS_IF([test "x$GFC" = "xyes"], [
FCFLAGS="$FCFLAGS \ FCFLAGS="$FCFLAGS \

409
org/qmckl_jastrow_champ.org
View File

@ -19,9 +19,9 @@
\[ \[
J_{\text{eN}}(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) =
\sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}} \sum_{i=1}^{N_\text{elec}} -
\frac{a_{1\,\alpha}\, f_\alpha(R_{i\alpha})}{1+a_{2\,\alpha}\, f_\alpha(R_{i\alpha})} + \frac{a_{1\,\alpha}\, f_\alpha(R_{i\alpha})}{1+a_{2\,\alpha}\, f_\alpha(R_{i\alpha})} +
\sum_{p=2}^{N_\text{ord}^a} a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha} \sum_{p=2}^{N_\text{ord}^a} - a_{p+1\,\alpha}\, [f_\alpha(R_{i\alpha})]^p - J_{\text{eN}}^{\infty \alpha}
\] \]
$J_{\text{ee}}$ contains electron-electron terms: $J_{\text{ee}}$ contains electron-electron terms:
@ -60,6 +60,7 @@
$J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero. $J_{\text{ee}}$ and $J_{\text{eN}}$ have an asymptotic value of zero.
The eN and eeN parameters are the same of all identical nuclei. The eN and eeN parameters are the same of all identical nuclei.
The types of nuclei use zero-based indexing.
* Headers :noexport: * Headers :noexport:
#+begin_src elisp :noexport :results none #+begin_src elisp :noexport :results none
@ -281,7 +282,7 @@ aord_num = 5
bord_num = 5 bord_num = 5
cord_num = 5 cord_num = 5
dim_c_vector= 23 dim_c_vector= 23
type_nucl_vector = [ 1, 1] type_nucl_vector = [ 0, 0]
a_vector = np.array([ a_vector = np.array([
[0.000000000000000E+000], [0.000000000000000E+000],
[0.000000000000000E+000], [0.000000000000000E+000],
@ -353,7 +354,7 @@ typedef struct qmckl_jastrow_champ_struct{
int64_t * restrict lkpm_combined_index; int64_t * restrict lkpm_combined_index;
int64_t * restrict type_nucl_vector; int64_t * restrict type_nucl_vector;
double * restrict asymp_jasa; double * restrict asymp_jasa;
double * restrict asymp_jasb; double asymp_jasb[2];
double * restrict a_vector; double * restrict a_vector;
double * restrict b_vector; double * restrict b_vector;
double * restrict c_vector; double * restrict c_vector;
@ -559,7 +560,13 @@ qmckl_set_jastrow_champ_cord_num(qmckl_context context, const int64_t cord_num)
ctx->jastrow_champ.cord_num = cord_num; ctx->jastrow_champ.cord_num = cord_num;
ctx->jastrow_champ.dim_c_vector = dim_c_vector; ctx->jastrow_champ.dim_c_vector = dim_c_vector;
ctx->jastrow_champ.uninitialized |= (1 << 7);
// 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);
}
<<post2>> <<post2>>
} }
@ -1680,8 +1687,8 @@ assert(qmckl_nucleus_provided(context));
Calculate the asymptotic component ~asymp_jasb~ to be substracted from the Calculate the asymptotic component ~asymp_jasb~ to be substracted from the
electron-electron jastrow factor \(J_{\text{ee}}\). Two values are electron-electron jastrow factor \(J_{\text{ee}}\). Two values are
computed. The first one is for antiparallel spin pairs, and the computed. The first one is for parallel spin pairs, and the
second one for parallel spin pairs. second one for antiparallel spin pairs.
\[ \[
J_{\text{ee}}^{\infty} = \frac{\frac{1}{2}(1+\delta^{\uparrow \downarrow})\,b_1 \kappa_\text{ee}^{-1}}{1 + b_2\, J_{\text{ee}}^{\infty} = \frac{\frac{1}{2}(1+\delta^{\uparrow \downarrow})\,b_1 \kappa_\text{ee}^{-1}}{1 + b_2\,
@ -1780,22 +1787,6 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
/* Compute if necessary */ /* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) { if (ctx->date > ctx->jastrow_champ.asymp_jasb_date) {
/* Allocate array */
if (ctx->jastrow_champ.asymp_jasb == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = 2 * sizeof(double);
double* asymp_jasb = (double*) qmckl_malloc(context, mem_info);
if (asymp_jasb == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_asymp_jasb",
NULL);
}
ctx->jastrow_champ.asymp_jasb = asymp_jasb;
}
rc = qmckl_compute_jastrow_champ_asymp_jasb(context, rc = qmckl_compute_jastrow_champ_asymp_jasb(context,
ctx->jastrow_champ.bord_num, ctx->jastrow_champ.bord_num,
ctx->jastrow_champ.b_vector, ctx->jastrow_champ.b_vector,
@ -1879,15 +1870,15 @@ integer function qmckl_compute_jastrow_champ_asymp_jasb_doc_f(context, bord_num,
endif endif
asym_one = b_vector(1) * kappa_inv / (1.0d0 + b_vector(2) * kappa_inv) asym_one = b_vector(1) * kappa_inv / (1.0d0 + b_vector(2) * kappa_inv)
asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/) asymp_jasb(:) = (/0.5d0*asym_one, asym_one/)
do i = 1, 2 x = kappa_inv
x = kappa_inv do p = 2, bord_num
do p = 2, bord_num x = x * kappa_inv
x = x * kappa_inv do i = 1, 2
asymp_jasb(i) = asymp_jasb(i) + b_vector(p + 1) * x asymp_jasb(i) = asymp_jasb(i) + b_vector(p + 1) * x
end do end do
end do end do
end function qmckl_compute_jastrow_champ_asymp_jasb_doc_f end function qmckl_compute_jastrow_champ_asymp_jasb_doc_f
#+end_src #+end_src
@ -1928,17 +1919,17 @@ qmckl_compute_jastrow_champ_asymp_jasb_hpc (const qmckl_context context,
const double kappa_inv = 1.0 / rescale_factor_ee; 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); const double asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1] * kappa_inv);
asymp_jasb[0] = asym_one;
asymp_jasb[1] = 0.5 * asym_one;
for (int i = 0 ; i<2 ; ++i) { double f = 0.;
double x = kappa_inv; double x = kappa_inv;
for (int p = 1; p < bord_num; ++p) { for (int k = 2; k <= bord_num; ++k) {
x *= kappa_inv; x *= kappa_inv;
asymp_jasb[i] += b_vector[p+1]*x; f += b_vector[k]*x;
}
} }
asymp_jasb[0] = 0.5 * asym_one + f;
asymp_jasb[1] = asym_one + f;
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
@ -1977,7 +1968,7 @@ import numpy as np
<<jastrow_data>> <<jastrow_data>>
asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1]*kappa_inv) asym_one = b_vector[0] * kappa_inv / (1.0 + b_vector[1]*kappa_inv)
asymp_jasb = np.array([asym_one, 0.5 * asym_one]) asymp_jasb = np.array([0.5*asym_one, asym_one])
for i in range(2): for i in range(2):
x = kappa_inv x = kappa_inv
@ -1992,8 +1983,8 @@ print("asymp_jasb[1] : ", asymp_jasb[1])
#+RESULTS: asymp_jasb #+RESULTS: asymp_jasb
: asym_one : 0.43340325572525706 : asym_one : 0.43340325572525706
: asymp_jasb[0] : 0.5323750557252571 : asymp_jasb[0] : 0.31567342786262853
: asymp_jasb[1] : 0.31567342786262853 : asymp_jasb[1] : 0.5323750557252571
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
assert(qmckl_electron_provided(context)); assert(qmckl_electron_provided(context));
@ -2079,8 +2070,8 @@ double asymp_jasb[2];
rc = qmckl_get_jastrow_champ_asymp_jasb(context, asymp_jasb,2); rc = qmckl_get_jastrow_champ_asymp_jasb(context, asymp_jasb,2);
// calculate asymp_jasb // calculate asymp_jasb
assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); assert(fabs(asymp_jasb[0]-0.31567342786262853) < 1.e-12);
assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); assert(fabs(asymp_jasb[1]-0.5323750557252571) < 1.e-12);
#+end_src #+end_src
@ -2091,7 +2082,7 @@ assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
\[ \[
f_\text{ee} = \sum_{i,j<i} \left[ f_\text{ee} = \sum_{i,j<i} \left[
\frac{\delta_{ij}^{\uparrow\downarrow} B_0\, C_{ij}}{1 - B_1\, \frac{\delta_{ij}^{\uparrow\downarrow} B_0\, C_{ij}}{1 + B_1\,
C_{ij}} + \sum_{k=2}^{n_\text{ord}} B_k\, C_{ij}^k - {J_{\text{ee}}^{\infty}}_{ij} \right] C_{ij}} + \sum_{k=2}^{n_\text{ord}} B_k\, C_{ij}^k - {J_{\text{ee}}^{\infty}}_{ij} \right]
\] \]
@ -2156,7 +2147,7 @@ interface
end function qmckl_get_jastrow_champ_factor_ee end function qmckl_get_jastrow_champ_factor_ee
end interface end interface
#+end_src #+end_src
**** Provide :noexport: **** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+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); qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee(qmckl_context context);
@ -2280,8 +2271,8 @@ integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num,
double precision , intent(in) :: asymp_jasb(2) double precision , intent(in) :: asymp_jasb(2)
double precision , intent(out) :: factor_ee(walk_num) double precision , intent(out) :: factor_ee(walk_num)
integer*8 :: i, j, p, ipar, nw integer*8 :: i, j, k, nw
double precision :: x, power_ser, spin_fact double precision :: x, xk
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
@ -2305,34 +2296,27 @@ integer function qmckl_compute_jastrow_champ_factor_ee_doc_f(context, walk_num,
return return
endif endif
factor_ee = 0.0d0
do nw =1, walk_num do nw =1, walk_num
do j = 1, elec_num
do i = 1, j - 1 factor_ee(nw) = 0.0d0
do j=1,elec_num
do i=1,j-1
x = ee_distance_rescaled(i,j,nw) x = ee_distance_rescaled(i,j,nw)
power_ser = 0.0d0 if ( (j <= up_num).or.(i > up_num) ) then
spin_fact = 1.0d0 factor_ee(nw) = factor_ee(nw) + 0.5d0 * b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(1)
ipar = 1 else
factor_ee(nw) = factor_ee(nw) + b_vector(1) * x / (1.d0 + b_vector(2) * x) - asymp_jasb(2)
do p = 2, bord_num
x = x * ee_distance_rescaled(i,j,nw)
power_ser = power_ser + b_vector(p + 1) * x
end do
if(j <= up_num .or. i > up_num) then
spin_fact = 0.5d0
ipar = 2
endif endif
factor_ee(nw) = factor_ee(nw) + spin_fact * b_vector(1) * & xk = x
ee_distance_rescaled(i,j,nw) / & do k=2,bord_num
(1.0d0 + b_vector(2) * & xk = xk * x
ee_distance_rescaled(i,j,nw)) & factor_ee(nw) = factor_ee(nw) + b_vector(k+1)* xk
+ power_ser - asymp_jasb(ipar) end do
end do end do
end do end do
end do end do
end function qmckl_compute_jastrow_champ_factor_ee_doc_f end function qmckl_compute_jastrow_champ_factor_ee_doc_f
@ -2418,30 +2402,25 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_ee_hpc (
} }
for (int nw = 0; nw < walk_num; ++nw) { for (int nw = 0; nw < walk_num; ++nw) {
factor_ee[nw] = 0.0; // put init array here. factor_ee[nw] = 0.;
size_t ishift = nw * elec_num * elec_num; size_t ishift = nw * elec_num * elec_num;
for (int i = 0; i < elec_num; ++i ) { for (int j = 0; j < elec_num; ++j ) {
for (int j = 0; j < i; ++j) { for (int i = 0; i < j; ++i) {
double x = ee_distance_rescaled[j + i * elec_num + ishift]; const double x = ee_distance_rescaled[i + j * elec_num + ishift];
const double x1 = x;
double power_ser = 0.0;
double spin_fact = 1.0;
int ipar = 0; // index of asymp_jasb
for (int p = 1; p < bord_num; ++p) { if(j < up_num || i >= up_num) {
x = x * x1; factor_ee[nw] += 0.5 * b_vector[0]*x / (1. + b_vector[1]*x) - asymp_jasb[0];
power_ser += b_vector[p + 1] * x; } else {
factor_ee[nw] += b_vector[0]*x / (1. + b_vector[1]*x) - asymp_jasb[1];
} }
if(i < up_num || j >= up_num) { double xk = x;
spin_fact = 0.5; for (int k = 2; k <= bord_num; ++k) {
ipar = 1; xk *= x;
factor_ee[nw] += b_vector[k] * xk;
} }
factor_ee[nw] += spin_fact * b_vector[0] *
x1 / (1.0 + b_vector[1] * x1)
- asymp_jasb[ipar] + power_ser;
} }
} }
} }
@ -2595,6 +2574,22 @@ qmckl_get_jastrow_champ_factor_ee_deriv_e(qmckl_context context,
} }
#+end_src #+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_deriv_e (context, &
factor_ee_deriv_e, 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
double precision, intent(out) :: factor_ee_deriv_e(size_max)
end function qmckl_get_jastrow_champ_factor_ee_deriv_e
end interface
#+end_src
**** Provide :noexport: **** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_deriv_e(qmckl_context context); qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_deriv_e(qmckl_context context);
@ -3020,7 +3015,6 @@ integer(c_int32_t) function qmckl_compute_jastrow_champ_factor_ee_deriv_e_doc &
#+end_src #+end_src
**** Test **** Test
#+begin_src python :results output :exports none :noweb yes #+begin_src python :results output :exports none :noweb yes
import numpy as np import numpy as np
@ -3647,7 +3641,7 @@ rc = qmckl_get_jastrow_champ_ee_distance_rescaled_deriv_e(context, ee_distance_r
via the ~a_vector~ and the electron-nucleus rescale factors ~rescale_factor_en~. via the ~a_vector~ and the electron-nucleus rescale factors ~rescale_factor_en~.
\[ \[
J_{\text{en}}^{\infty \alpha} = \frac{a_1 \kappa_\alpha^{-1}}{1 + a_2 \kappa_\alpha^{-1}} J_{\text{en}}^{\infty \alpha} = -\frac{a_1 \kappa_\alpha^{-1}}{1 + a_2 \kappa_\alpha^{-1}}
\] \]
**** Get **** Get
@ -3808,7 +3802,6 @@ integer function qmckl_compute_jastrow_champ_asymp_jasa_f(context, aord_num, typ
integer*8 :: i, j, p integer*8 :: i, j, p
double precision :: kappa_inv, x, asym_one double precision :: kappa_inv, x, asym_one
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then if (context == QMCKL_NULL_CONTEXT) then
@ -3825,12 +3818,12 @@ integer function qmckl_compute_jastrow_champ_asymp_jasa_f(context, aord_num, typ
kappa_inv = 1.0d0 / rescale_factor_en(i) 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) asymp_jasa(i) = - a_vector(1,i) * kappa_inv / (1.0d0 + a_vector(2,i) * kappa_inv)
x = kappa_inv x = kappa_inv
do p = 2, aord_num do p = 2, aord_num
x = x * kappa_inv x = x * kappa_inv
asymp_jasa(i) = asymp_jasa(i) + a_vector(p+1, i) * x asymp_jasa(i) = asymp_jasa(i) - a_vector(p+1, i) * x
end do end do
end do end do
@ -3883,25 +3876,25 @@ import numpy as np
<<jastrow_data>> <<jastrow_data>>
asymp_jasa = a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv) asymp_jasa = -a_vector[0] * kappa_inv / (1.0 + a_vector[1]*kappa_inv)
x = kappa_inv x = kappa_inv
for p in range(1,aord_num): for p in range(1,aord_num):
x = x * kappa_inv x = x * kappa_inv
asymp_jasa += a_vector[p + 1] * x asymp_jasa -= a_vector[p + 1] * x
print("asymp_jasa[i] : ", asymp_jasa) print("asymp_jasa[i] : ", asymp_jasa)
#+end_src #+end_src
#+RESULTS: asymp_jasa #+RESULTS: asymp_jasa
: asymp_jasa[i] : [-0.548554] : asymp_jasa[i] : [0.548554]
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
double asymp_jasa[2]; double asymp_jasa[2];
rc = qmckl_get_jastrow_champ_asymp_jasa(context, asymp_jasa, type_nucl_num); rc = qmckl_get_jastrow_champ_asymp_jasa(context, asymp_jasa, type_nucl_num);
// calculate asymp_jasb // calculate asymp_jasb
printf("%e %e\n", asymp_jasa[0], -0.548554); printf("%e %e\n", asymp_jasa[0], 0.548554);
assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12); assert(fabs(0.548554 - asymp_jasa[0]) < 1.e-12);
#+end_src #+end_src
@ -3911,7 +3904,7 @@ assert(fabs(-0.548554 - asymp_jasa[0]) < 1.e-12);
coeffecients and the electron-nucleus rescaled distances ~en_distance_rescaled~. coeffecients and the electron-nucleus rescaled distances ~en_distance_rescaled~.
\[ \[
f_{\alpha}(R_{i\alpha}) = \sum_{i,j<i} \left\{ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{N^\alpha_{\text{ord}}}_{k}A_k C_{ij}^k \right\} f_{\alpha}(R_{i\alpha}) = - \sum_{i,j<i} \left[ \frac{ A_0 C_{ij}}{1 - A_1 C_{ij}} + \sum^{N^\alpha_{\text{ord}}}_{k}A_k C_{ij}^k \right]
\] \]
@ -4144,12 +4137,12 @@ integer function qmckl_compute_jastrow_champ_factor_en_doc_f( &
do i = 1, elec_num do i = 1, elec_num
x = en_distance_rescaled(i, a, nw) x = en_distance_rescaled(i, a, nw)
factor_en(nw) = factor_en(nw) + a_vector(1, type_nucl_vector(a)) * x / & factor_en(nw) = factor_en(nw) - a_vector(1, type_nucl_vector(a)+1) * x / &
(1.0d0 + a_vector(2, type_nucl_vector(a)) * x) - asymp_jasa(type_nucl_vector(a)) (1.0d0 + a_vector(2, type_nucl_vector(a)+1) * x) - asymp_jasa(type_nucl_vector(a)+1)
do p = 2, aord_num do p = 2, aord_num
x = x * en_distance_rescaled(i, a, nw) x = x * en_distance_rescaled(i, a, nw)
factor_en(nw) = factor_en(nw) + a_vector(p + 1, type_nucl_vector(a)) * x factor_en(nw) = factor_en(nw) - a_vector(p + 1, type_nucl_vector(a)+1) * x
end do end do
end do end do
@ -4280,19 +4273,19 @@ for a in range(0,nucl_num):
for p in range(2,aord_num+1): for p in range(2,aord_num+1):
x = x * en_distance_rescaled[i][a] x = x * en_distance_rescaled[i][a]
pow_ser = pow_ser + a_vector[(p-1) + 1][type_nucl_vector[a]-1] * x pow_ser = pow_ser + a_vector[(p-1) + 1][type_nucl_vector[a]] * x
factor_en = factor_en + a_vector[0][type_nucl_vector[a]-1] * x \ factor_en = factor_en - a_vector[0][type_nucl_vector[a]] * x \
/ (1.0 + a_vector[1][type_nucl_vector[a]-1] * x) \ / (1.0 + a_vector[1][type_nucl_vector[a]] * x) \
+ pow_ser - pow_ser
factor_en -= asymp_jasa[type_nucl_vector[a]-1] factor_en -= asymp_jasa[type_nucl_vector[a]]
print("factor_en :",factor_en) print("factor_en :",factor_en)
#+end_src #+end_src
#+RESULTS: #+RESULTS:
: asymp_jasa[i] : [-0.548554] : asymp_jasa[i] : [0.548554]
: factor_en : 5.1052574308112755 : factor_en : -5.1052574308112755
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
@ -4303,7 +4296,8 @@ double factor_en[walk_num];
rc = qmckl_get_jastrow_champ_factor_en(context, factor_en,walk_num); rc = qmckl_get_jastrow_champ_factor_en(context, factor_en,walk_num);
// calculate factor_en // calculate factor_en
assert(fabs(5.1052574308112755 - factor_en[0]) < 1.e-12); printf("%f %f\n", factor_en[0], -5.1052574308112755);
assert(fabs(-5.1052574308112755 - factor_en[0]) < 1.e-12);
#+end_src #+end_src
@ -4522,7 +4516,7 @@ integer function qmckl_compute_jastrow_champ_factor_en_deriv_e_f( &
x = en_distance_rescaled(i,a,nw) x = en_distance_rescaled(i,a,nw)
if(abs(x) < 1.0d-18) continue if(abs(x) < 1.0d-18) continue
power_ser_g = 0.0d0 power_ser_g = 0.0d0
den = 1.0d0 + a_vector(2, type_nucl_vector(a)) * x den = 1.0d0 + a_vector(2, type_nucl_vector(a)+1) * x
invden = 1.0d0 / den invden = 1.0d0 / den
invden2 = invden * invden invden2 = invden * invden
invden3 = invden2 * invden invden3 = invden2 * invden
@ -4538,26 +4532,26 @@ integer function qmckl_compute_jastrow_champ_factor_en_deriv_e_f( &
do ii = 1, 3 do ii = 1, 3
x = en_distance_rescaled(i, a, nw) x = en_distance_rescaled(i, a, nw)
do p = 2, aord_num do p = 2, aord_num
y = p * a_vector(p + 1, type_nucl_vector(a)) * x y = p * a_vector(p + 1, type_nucl_vector(a)+1) * x
power_ser_g(ii) = power_ser_g(ii) + y * dx(ii) power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii) lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
lap2 = lap2 + y lap2 = lap2 + y
x = x * en_distance_rescaled(i, a, nw) x = x * en_distance_rescaled(i, a, nw)
end do end do
lap3 = lap3 - 2.0d0 * a_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii) lap3 = lap3 - 2.0d0 * a_vector(2, type_nucl_vector(a)+1) * dx(ii) * dx(ii)
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + a_vector(1, type_nucl_vector(a)) & factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) - a_vector(1, type_nucl_vector(a)+1) &
,* dx(ii) * invden2 & ,* dx(ii) * invden2 &
+ power_ser_g(ii) - power_ser_g(ii)
end do end do
ii = 4 ii = 4
lap2 = lap2 * dx(ii) * third lap2 = lap2 * dx(ii) * third
lap3 = lap3 + den * dx(ii) lap3 = lap3 + den * dx(ii)
lap3 = lap3 * a_vector(1, type_nucl_vector(a)) * invden3 lap3 = lap3 * a_vector(1, type_nucl_vector(a)+1) * invden3
factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + lap1 + lap2 + lap3 factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) - lap1 - lap2 - lap3
end do end do
end do end do
@ -4680,7 +4674,7 @@ for a in range(nucl_num):
if abs(x) < 1e-18: if abs(x) < 1e-18:
continue continue
pow_ser_g = np.zeros(shape=(3),dtype=float) pow_ser_g = np.zeros(shape=(3),dtype=float)
den = 1.0 + a_vector[1][type_nucl_vector[a]-1] * x den = 1.0 + a_vector[1][type_nucl_vector[a]] * x
invden = 1.0 / den invden = 1.0 / den
invden2 = invden * invden invden2 = invden * invden
invden3 = invden2 * invden invden3 = invden2 * invden
@ -4697,22 +4691,22 @@ for a in range(nucl_num):
if x < 1e-18: if x < 1e-18:
continue continue
for p in range(2,aord_num+1): for p in range(2,aord_num+1):
y = p * a_vector[(p-1) + 1][type_nucl_vector[a]-1] * x y = p * a_vector[(p-1) + 1][type_nucl_vector[a]] * x
pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii] pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]
lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii] lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]
lap2 = lap2 + y lap2 = lap2 + y
x = x * en_distance_rescaled[i][a] x = x * en_distance_rescaled[i][a]
lap3 = lap3 - 2.0 * a_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii] lap3 = lap3 - 2.0 * a_vector[1][type_nucl_vector[a]] * dx[ii] * dx[ii]
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + a_vector[0][type_nucl_vector[a]-1] * \ factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] - a_vector[0][type_nucl_vector[a]] * \
dx[ii] * invden2 + pow_ser_g[ii] dx[ii] * invden2 - pow_ser_g[ii]
ii = 3 ii = 3
lap2 = lap2 * dx[ii] * third lap2 = lap2 * dx[ii] * third
lap3 = lap3 + den * dx[ii] lap3 = lap3 + den * dx[ii]
lap3 = lap3 * (a_vector[0][type_nucl_vector[a]-1] * invden3) lap3 = lap3 * (a_vector[0][type_nucl_vector[a]] * invden3)
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3 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[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[1][0]:",factor_en_deriv_e[1][0])
@ -4723,6 +4717,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
#+end_src #+end_src
#+RESULTS: #+RESULTS:
: 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
: factor_en_deriv_e[0][0]: 0.11609919541763383 : factor_en_deriv_e[0][0]: 0.11609919541763383
: factor_en_deriv_e[1][0]: -0.23301394780804574 : factor_en_deriv_e[1][0]: -0.23301394780804574
: factor_en_deriv_e[2][0]: 0.17548337641865783 : factor_en_deriv_e[2][0]: 0.17548337641865783
@ -4738,10 +4737,10 @@ double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_champ_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),walk_num*4*elec_num); rc = qmckl_get_jastrow_champ_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),walk_num*4*elec_num);
// check factor_en_deriv_e // check factor_en_deriv_e
assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12); 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][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][2][0]+0.17548337641865783) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12); assert(fabs(factor_en_deriv_e[0][3][0]-0.9667363412285741 ) < 1.e-12);
#+end_src #+end_src
@ -4850,6 +4849,7 @@ qmckl_exit_code qmckl_provide_en_distance_rescaled(qmckl_context context)
ctx->electron.walker.point.coord.data, ctx->electron.walker.point.coord.data,
ctx->nucleus.coord.data, ctx->nucleus.coord.data,
ctx->jastrow_champ.en_distance_rescaled); ctx->jastrow_champ.en_distance_rescaled);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -4928,9 +4928,9 @@ integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_nu
do i=1, nucl_num do i=1, nucl_num
coord(1:3) = nucl_coord(i,1:3) coord(1:3) = nucl_coord(i,1:3)
do k=1,walk_num do k=1,walk_num
info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, 1_8, & info = qmckl_distance_rescaled(context, 'T', 'N', elec_num, 1_8, &
elec_coord(1,k,1), elec_num*walk_num, coord, 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))) en_distance_rescaled(1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)+1))
if (info /= QMCKL_SUCCESS) then if (info /= QMCKL_SUCCESS) then
return return
endif endif
@ -5247,7 +5247,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
do k=1,walk_num do k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1_8, & info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, 1_8, &
elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, & elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i))) en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(type_nucl_vector(i)+1))
if (info /= QMCKL_SUCCESS) then if (info /= QMCKL_SUCCESS) then
return return
endif endif
@ -6474,7 +6474,7 @@ integer function qmckl_compute_een_rescaled_n_f( &
do a = 1, nucl_num do a = 1, nucl_num
do i = 1, elec_num do i = 1, elec_num
een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(type_nucl_vector(a)) * en_distance(a, i, nw)) 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
end do end do
@ -6912,7 +6912,7 @@ integer function qmckl_compute_jastrow_champ_factor_een_rescaled_n_deriv_e_f( &
do l = 0, cord_num do l = 0, cord_num
do a = 1, nucl_num do a = 1, nucl_num
kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)) kappa_l = - dble(l) * rescale_factor_en(type_nucl_vector(a)+1)
do i = 1, elec_num do i = 1, elec_num
een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a) een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a)
een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a) een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a)
@ -7585,7 +7585,7 @@ integer function qmckl_compute_c_vector_full_doc_f( &
do a = 1, nucl_num do a = 1, nucl_num
c_vector_full(a,1:dim_c_vector) = c_vector(type_nucl_vector(a),1:dim_c_vector) c_vector_full(a,1:dim_c_vector) = c_vector(type_nucl_vector(a)+1,1:dim_c_vector)
end do end do
end function qmckl_compute_c_vector_full_doc_f end function qmckl_compute_c_vector_full_doc_f
@ -7645,7 +7645,7 @@ qmckl_exit_code qmckl_compute_c_vector_full_hpc (
for (int i=0; i < dim_c_vector; ++i) { for (int i=0; i < dim_c_vector; ++i) {
for (int a=0; a < nucl_num; ++a){ for (int a=0; a < nucl_num; ++a){
c_vector_full[a + i*nucl_num] = c_vector[(type_nucl_vector[a]-1)+i*type_nucl_num]; c_vector_full[a + i*nucl_num] = c_vector[(type_nucl_vector[a])+i*type_nucl_num];
} }
} }
@ -8512,27 +8512,31 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een(qmckl_context context)
qmckl_context_struct* const ctx = (qmckl_context_struct*) context; qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL); assert (ctx != NULL);
if (ctx->jastrow_champ.cord_num > 0) {
/* Check if en rescaled distance is provided */ /* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context); rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context); rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_champ_c_vector_full(context); rc = qmckl_provide_jastrow_champ_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_lkpm_combined_index(context); rc = qmckl_provide_lkpm_combined_index(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if tmp_c is provided */ /* Check if tmp_c is provided */
rc = qmckl_provide_tmp_c(context); rc = qmckl_provide_tmp_c(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
}
/* Compute if necessary */ /* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.factor_een_date) { if (ctx->date > ctx->jastrow_champ.factor_een_date) {
@ -8565,16 +8569,16 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een(qmckl_context context)
} }
rc = qmckl_compute_jastrow_champ_factor_een(context, rc = qmckl_compute_jastrow_champ_factor_een(context,
ctx->electron.walker.num, ctx->electron.walker.num,
ctx->electron.num, ctx->electron.num,
ctx->nucleus.num, ctx->nucleus.num,
ctx->jastrow_champ.cord_num, ctx->jastrow_champ.cord_num,
ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.dim_c_vector,
ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.c_vector_full,
ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.lkpm_combined_index,
ctx->jastrow_champ.tmp_c, ctx->jastrow_champ.tmp_c,
ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.factor_een); ctx->jastrow_champ.factor_een);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -8823,6 +8827,8 @@ integer function qmckl_compute_jastrow_champ_factor_een_doc_f( &
factor_een = 0.0d0 factor_een = 0.0d0
if (cord_num == 0) return
do nw =1, walk_num do nw =1, walk_num
do n = 1, dim_c_vector do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1) l = lkpm_combined_index(n, 1)
@ -8951,7 +8957,6 @@ qmckl_compute_jastrow_champ_factor_een (const qmckl_context context,
end function qmckl_compute_jastrow_champ_factor_een_doc end function qmckl_compute_jastrow_champ_factor_een_doc
#+end_src #+end_src
**** Test **** Test
#+begin_src python :results output :exports none :noweb yes #+begin_src python :results output :exports none :noweb yes
import numpy as np import numpy as np
@ -9062,37 +9067,41 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_deriv_e(qmckl_context con
qmckl_context_struct* const ctx = (qmckl_context_struct*) context; qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
assert (ctx != NULL); assert (ctx != NULL);
/* Check if en rescaled distance is provided */ if (ctx->jastrow_champ.cord_num > 0) {
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_n(context); rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_e_deriv_e(context); rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_n_deriv_e(context); rc = qmckl_provide_een_rescaled_e_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_jastrow_champ_c_vector_full(context); rc = qmckl_provide_een_rescaled_n_deriv_e(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_lkpm_combined_index(context); rc = qmckl_provide_jastrow_champ_c_vector_full(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if tmp_c is provided */ /* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_tmp_c(context); rc = qmckl_provide_lkpm_combined_index(context);
if(rc != QMCKL_SUCCESS) return rc; if(rc != QMCKL_SUCCESS) return rc;
/* Check if dtmp_c is provided */ /* Check if tmp_c is provided */
rc = qmckl_provide_dtmp_c(context); rc = qmckl_provide_tmp_c(context);
if(rc != QMCKL_SUCCESS) return rc; 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 */ /* Compute if necessary */
if (ctx->date > ctx->jastrow_champ.factor_een_deriv_e_date) { if (ctx->date > ctx->jastrow_champ.factor_een_deriv_e_date) {
@ -9126,18 +9135,18 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_een_deriv_e(qmckl_context con
} }
rc = qmckl_compute_jastrow_champ_factor_een_deriv_e(context, rc = qmckl_compute_jastrow_champ_factor_een_deriv_e(context,
ctx->electron.walker.num, ctx->electron.walker.num,
ctx->electron.num, ctx->electron.num,
ctx->nucleus.num, ctx->nucleus.num,
ctx->jastrow_champ.cord_num, ctx->jastrow_champ.cord_num,
ctx->jastrow_champ.dim_c_vector, ctx->jastrow_champ.dim_c_vector,
ctx->jastrow_champ.c_vector_full, ctx->jastrow_champ.c_vector_full,
ctx->jastrow_champ.lkpm_combined_index, ctx->jastrow_champ.lkpm_combined_index,
ctx->jastrow_champ.tmp_c, ctx->jastrow_champ.tmp_c,
ctx->jastrow_champ.dtmp_c, ctx->jastrow_champ.dtmp_c,
ctx->jastrow_champ.een_rescaled_n, ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_n_deriv_e, ctx->jastrow_champ.een_rescaled_n_deriv_e,
ctx->jastrow_champ.factor_een_deriv_e); ctx->jastrow_champ.factor_een_deriv_e);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return rc; return rc;
} }
@ -9421,6 +9430,8 @@ integer function qmckl_compute_jastrow_champ_factor_een_deriv_e_doc_f( &
factor_een_deriv_e = 0.0d0 factor_een_deriv_e = 0.0d0
if (cord_num == 0) return
do nw =1, walk_num do nw =1, walk_num
do n = 1, dim_c_vector do n = 1, dim_c_vector
l = lkpm_combined_index(n, 1) l = lkpm_combined_index(n, 1)
@ -9636,6 +9647,8 @@ qmckl_compute_jastrow_champ_factor_een_deriv_e_hpc(const qmckl_context context,
memset(factor_een_deriv_e, 0, elec_num*4*walk_num*sizeof(double)); memset(factor_een_deriv_e, 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_num2 = elec_num << 1;
const size_t elec_num3 = elec_num * 3; const size_t elec_num3 = elec_num * 3;

4
org/qmckl_tests.org
View File

@ -60114,8 +60114,8 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
#define n2_dim_c_vec ((int64_t) 23) #define n2_dim_c_vec ((int64_t) 23)
int64_t n2_type_nucl_vector[n2_nucl_num] = { int64_t n2_type_nucl_vector[n2_nucl_num] = {
1, 0,
1}; 0};
double n2_a_vector[n2_aord_num + 1][n2_type_nucl_num] = { double n2_a_vector[n2_aord_num + 1][n2_type_nucl_num] = {
{ 0. }, { 0. },