mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-23 04:44:03 +01:00
Removed walk_num in AOs
This commit is contained in:
parent
d3188937f7
commit
574ce713d2
474
org/qmckl_ao.org
474
org/qmckl_ao.org
@ -118,19 +118,19 @@ int main() {
|
||||
|
||||
Computed data:
|
||||
|
||||
|--------------------------+--------------------------------------+-----------------------------------------------------------------------------------------------|
|
||||
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
|
||||
| ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients |
|
||||
| ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus |
|
||||
| ~nucleus_max_ang_mom~ | ~[nucl_num]~ | Maximum angular momentum for each nucleus |
|
||||
| ~nucleus_range~ | ~[nucl_num]~ | Distance beyond which all the AOs are zero |
|
||||
|--------------------------+--------------------------------------+-----------------------------------------------------------------------------------------------|
|
||||
| ~primitive_vgl~ | ~[5][walk_num][elec_num][prim_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
|
||||
| ~primitive_vgl~ | ~[5][elec_num][prim_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~primitive_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~shell_vgl~ | ~[5][walk_num][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~shell_vgl~ | ~[5][elec_num][shell_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~shell_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions |
|
||||
| ~ao_vgl~ | ~[5][walk_num][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~ao_vgl~ | ~[5][elec_num][ao_num]~ | Value, gradients, Laplacian of the primitives at electron positions |
|
||||
| ~ao_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the AOs at electron positions |
|
||||
|--------------------------+--------------------------------------+-----------------------------------------------------------------------------------------------|
|
||||
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
|
||||
| ~nucl_shell_index~ | ~[nucl_num]~ | Index of the first shell for each nucleus |
|
||||
| ~exponent_sorted~ | ~[prim_num]~ | Array of exponents for sorted primitives |
|
||||
| ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives |
|
||||
@ -1837,7 +1837,7 @@ qmckl_exit_code qmckl_get_ao_basis_primitive_vgl(qmckl_context context, double*
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num * ctx->electron.walk_num;
|
||||
size_t sze = ctx->ao_basis.prim_num * 5 * ctx->electron.num;
|
||||
memcpy(primitive_vgl, ctx->ao_basis.primitive_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -1876,7 +1876,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.prim_num * 5 * ctx->electron.num *
|
||||
ctx->electron.walk_num * sizeof(double);
|
||||
sizeof(double);
|
||||
double* primitive_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (primitive_vgl == NULL) {
|
||||
@ -1894,7 +1894,6 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
ctx->ao_basis.prim_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->ao_basis.nucleus_prim_index,
|
||||
ctx->electron.coord_new,
|
||||
ctx->nucleus.coord,
|
||||
@ -1929,16 +1928,15 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
|
||||
| int64_t | prim_num | in | Number of primitives |
|
||||
| int64_t | elec_num | in | Number of electrons |
|
||||
| int64_t | nucl_num | in | Number of nuclei |
|
||||
| int64_t | walk_num | in | Number of walkers |
|
||||
| int64_t | nucleus_prim_index[nucl_num] | in | Index of the 1st primitive of each nucleus |
|
||||
| double | elec_coord[walk_num][3][elec_num] | in | Electron coordinates |
|
||||
| double | elec_coord[3][elec_num] | in | Electron coordinates |
|
||||
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
|
||||
| double | expo[prim_num] | in | Exponents of the primitives |
|
||||
| double | primitive_vgl[5][walk_num][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives |
|
||||
| double | primitive_vgl[5][elec_num][prim_num] | out | Value, gradients and Laplacian of the primitives |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
prim_num, elec_num, nucl_num, walk_num, &
|
||||
prim_num, elec_num, nucl_num, &
|
||||
nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
@ -1947,14 +1945,13 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
integer*8 , intent(in) :: prim_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
integer*8 , intent(in) :: nucleus_prim_index(nucl_num+1)
|
||||
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: elec_coord(elec_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(in) :: expo(prim_num)
|
||||
double precision , intent(out) :: primitive_vgl(prim_num,elec_num,walk_num,5)
|
||||
double precision , intent(out) :: primitive_vgl(prim_num,elec_num,5)
|
||||
|
||||
integer*8 :: inucl, iprim, iwalk, ielec
|
||||
integer*8 :: inucl, iprim, ielec
|
||||
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
@ -1965,11 +1962,10 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
do inucl=1,nucl_num
|
||||
! C is zero-based, so shift bounds by one
|
||||
do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
|
||||
do iwalk = 1, walk_num
|
||||
do ielec = 1, elec_num
|
||||
x = elec_coord(ielec,1,iwalk) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2,iwalk) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3,iwalk) - nucl_coord(inucl,3)
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
ar2 = expo(iprim)*r2
|
||||
@ -1978,16 +1974,15 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
|
||||
v = dexp(-ar2)
|
||||
two_a = -2.d0 * expo(iprim) * v
|
||||
|
||||
primitive_vgl(iprim, ielec, iwalk, 1) = v
|
||||
primitive_vgl(iprim, ielec, iwalk, 2) = two_a * x
|
||||
primitive_vgl(iprim, ielec, iwalk, 3) = two_a * y
|
||||
primitive_vgl(iprim, ielec, iwalk, 4) = two_a * z
|
||||
primitive_vgl(iprim, ielec, iwalk, 5) = two_a * (3.d0 - 2.d0*ar2)
|
||||
primitive_vgl(iprim, ielec, 1) = v
|
||||
primitive_vgl(iprim, ielec, 2) = two_a * x
|
||||
primitive_vgl(iprim, ielec, 3) = two_a * y
|
||||
primitive_vgl(iprim, ielec, 4) = two_a * z
|
||||
primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2)
|
||||
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
|
||||
#+end_src
|
||||
@ -1998,7 +1993,6 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl(
|
||||
const int64_t prim_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const int64_t* nucleus_prim_index,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
@ -2011,7 +2005,15 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl(
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_ao_basis_primitive_gaussian_vgl &
|
||||
(context, prim_num, elec_num, nucl_num, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl) &
|
||||
(context, &
|
||||
prim_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
nucleus_prim_index, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
expo, &
|
||||
primitive_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -2021,16 +2023,23 @@ qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl(
|
||||
integer (c_int64_t) , intent(in) , value :: prim_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
|
||||
integer (c_int64_t) , intent(in) :: nucleus_prim_index(nucl_num)
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
|
||||
real (c_double ) , intent(in) :: expo(prim_num)
|
||||
real (c_double ) , intent(out) :: primitive_vgl(elec_num,walk_num,5,prim_num)
|
||||
real (c_double ) , intent(out) :: primitive_vgl(prim_num,elec_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_basis_primitive_gaussian_vgl_f
|
||||
info = qmckl_compute_ao_basis_primitive_gaussian_vgl_f &
|
||||
(context, prim_num, elec_num, nucl_num, walk_num, nucleus_prim_index, elec_coord, nucl_coord, expo, primitive_vgl)
|
||||
(context, &
|
||||
prim_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
nucleus_prim_index, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
expo, &
|
||||
primitive_vgl)
|
||||
|
||||
end function qmckl_compute_ao_basis_primitive_gaussian_vgl
|
||||
#+end_src
|
||||
@ -2059,40 +2068,25 @@ def lf(a,x,y):
|
||||
return d2f(a,x,y,1) + d2f(a,x,y,2) + d2f(a,x,y,3)
|
||||
|
||||
elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] )
|
||||
elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] )
|
||||
nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] )
|
||||
nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] )
|
||||
|
||||
#double prim_vgl[prim_num][5][walk_num][elec_num];
|
||||
#double prim_vgl[prim_num][5][elec_num];
|
||||
a = 0.9059; x = elec_26_w1 ; y = nucl_1
|
||||
print ( "[7][0][0][26] : %e"% f(a,x,y))
|
||||
print ( "[7][1][0][26] : %e"% df(a,x,y,1))
|
||||
print ( "[7][2][0][26] : %e"% df(a,x,y,2))
|
||||
print ( "[7][3][0][26] : %e"% df(a,x,y,3))
|
||||
print ( "[7][4][0][26] : %e"% lf(a,x,y))
|
||||
|
||||
a = 0.32578; x = elec_15_w2 ; y = nucl_2
|
||||
print ( "[39][0][1][15] : %e"% f(a,x,y))
|
||||
print ( "[39][1][1][15] : %e"% df(a,x,y,1))
|
||||
print ( "[39][2][1][15] : %e"% df(a,x,y,2))
|
||||
print ( "[39][3][1][15] : %e"% df(a,x,y,3))
|
||||
print ( "[39][4][1][15] : %e"% lf(a,x,y))
|
||||
print ( "[7][0][26] : %e"% f(a,x,y))
|
||||
print ( "[7][1][26] : %e"% df(a,x,y,1))
|
||||
print ( "[7][2][26] : %e"% df(a,x,y,2))
|
||||
print ( "[7][3][26] : %e"% df(a,x,y,3))
|
||||
print ( "[7][4][26] : %e"% lf(a,x,y))
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
[7][0][0][26] : 1.050157e-03
|
||||
[7][1][0][26] : -7.501497e-04
|
||||
[7][2][0][26] : -3.825069e-03
|
||||
[7][3][0][26] : 3.495056e-03
|
||||
[7][4][0][26] : 2.040013e-02
|
||||
[39][0][1][15] : 1.083038e-03
|
||||
[39][1][1][15] : 2.378275e-03
|
||||
[39][2][1][15] : 2.143086e-03
|
||||
[39][3][1][15] : 4.332750e-04
|
||||
[39][4][1][15] : 7.514605e-03
|
||||
#+end_example
|
||||
: [7][0][26] : 1.050157e-03
|
||||
: [7][1][26] : -7.501497e-04
|
||||
: [7][2][26] : -3.825069e-03
|
||||
: [7][3][26] : 3.495056e-03
|
||||
: [7][4][26] : 2.040013e-02
|
||||
|
||||
*** Test
|
||||
|
||||
@ -2119,22 +2113,16 @@ assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
|
||||
double prim_vgl[5][walk_num][elec_num][prim_num];
|
||||
double prim_vgl[5][elec_num][prim_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0][0]));
|
||||
rc = qmckl_get_ao_basis_primitive_vgl(context, &(prim_vgl[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert( fabs(prim_vgl[0][0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[1][0][26][7] - (-7.5014974095310560E-004)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[2][0][26][7] - (-3.8250692897610380E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[3][0][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[4][0][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
|
||||
|
||||
assert( fabs(prim_vgl[0][1][15][39] - ( 1.0825844173157661E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[1][1][15][39] - ( 2.3774237611651531E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[2][1][15][39] - ( 2.1423191526963063E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[3][1][15][39] - ( 4.3312003523048492E-004)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[4][1][15][39] - ( 7.5174404780004771E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[0][26][7] - ( 1.0501570432064878E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[1][26][7] - (-7.5014974095310560E-004)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[2][26][7] - (-3.8250692897610380E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
|
||||
assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
|
||||
|
||||
}
|
||||
|
||||
@ -2144,12 +2132,10 @@ assert( fabs(prim_vgl[4][1][15][39] - ( 7.5174404780004771E-003)) < 1.e-14 );
|
||||
*** Ideas for improvement
|
||||
|
||||
#+begin_src c
|
||||
// m : walkers
|
||||
// j : electrons
|
||||
// l : primitives
|
||||
|
||||
k=0;
|
||||
for (m=0 ; m<walk_num ; ++m) {
|
||||
for (j=0 ; j<elec_num ; ++j) {
|
||||
for (i=0 ; i<nucl_num ; ++i) {
|
||||
|
||||
@ -2167,7 +2153,6 @@ for (m=0 ; m<walk_num ; ++m) {
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// sort(tmp) in increasing ar2;
|
||||
// Identify first ar2 above numerical accuracy threshold
|
||||
@ -2197,7 +2182,7 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->ao_basis.shell_num * 5 * ctx->electron.num * ctx->electron.walk_num;
|
||||
size_t sze = ctx->ao_basis.shell_num * 5 * ctx->electron.num;
|
||||
memcpy(shell_vgl, ctx->ao_basis.shell_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -2256,8 +2241,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
if (ctx->ao_basis.shell_vgl == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num *
|
||||
ctx->electron.walk_num * sizeof(double);
|
||||
mem_info.size = ctx->ao_basis.shell_num * 5 * ctx->electron.num * sizeof(double);
|
||||
double* shell_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (shell_vgl == NULL) {
|
||||
@ -2276,7 +2260,6 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
ctx->ao_basis.shell_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->ao_basis.nucleus_shell_num,
|
||||
ctx->ao_basis.nucleus_index,
|
||||
ctx->ao_basis.shell_prim_index,
|
||||
@ -2316,20 +2299,19 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
|
||||
| ~int64_t~ | ~shell_num~ | in | Number of shells |
|
||||
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~nucl_num~ | in | Number of nuclei |
|
||||
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
|
||||
| ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells for each nucleus |
|
||||
| ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus |
|
||||
| ~int64_t~ | ~shell_prim_index[shell_num]~ | in | Index of the 1st primitive of each shell |
|
||||
| ~int64_t~ | ~shell_prim_num[shell_num]~ | in | Number of primitives per shell |
|
||||
| ~double~ | ~elec_coord[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
| ~double~ | ~elec_coord[3][elec_num]~ | in | Electron coordinates |
|
||||
| ~double~ | ~nucl_coord[3][elec_num]~ | in | Nuclear coordinates |
|
||||
| ~double~ | ~expo[prim_num]~ | in | Exponents of the primitives |
|
||||
| ~double~ | ~coef_normalized[prim_num]~ | in | Coefficients of the primitives |
|
||||
| ~double~ | ~shell_vgl[5][walk_num][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells |
|
||||
| ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | out | Value, gradients and Laplacian of the shells |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
prim_num, shell_num, elec_num, nucl_num, walk_num, &
|
||||
prim_num, shell_num, elec_num, nucl_num, &
|
||||
nucleus_shell_num, nucleus_index, shell_prim_index, shell_prim_num, &
|
||||
elec_coord, nucl_coord, expo, coef_normalized, shell_vgl) &
|
||||
result(info)
|
||||
@ -2340,18 +2322,17 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: shell_prim_index(shell_num)
|
||||
integer*8 , intent(in) :: shell_prim_num(shell_num)
|
||||
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: elec_coord(elec_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(in) :: expo(prim_num)
|
||||
double precision , intent(in) :: coef_normalized(prim_num)
|
||||
double precision , intent(out) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
double precision , intent(out) :: shell_vgl(shell_num,elec_num,5)
|
||||
|
||||
integer*8 :: inucl, iprim, iwalk, ielec, ishell
|
||||
integer*8 :: inucl, iprim, ielec, ishell
|
||||
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
@ -2362,23 +2343,22 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
|
||||
do inucl=1,nucl_num
|
||||
|
||||
do iwalk = 1, walk_num
|
||||
do ielec = 1, elec_num
|
||||
|
||||
x = elec_coord(ielec,1,iwalk) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2,iwalk) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3,iwalk) - nucl_coord(inucl,3)
|
||||
x = elec_coord(ielec,1) - nucl_coord(inucl,1)
|
||||
y = elec_coord(ielec,2) - nucl_coord(inucl,2)
|
||||
z = elec_coord(ielec,3) - nucl_coord(inucl,3)
|
||||
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
do ishell=nucleus_index(inucl)+1, nucleus_index(inucl)+nucleus_shell_num(inucl)
|
||||
! C is zero-based, so shift bounds by one
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 1) = 0.d0
|
||||
shell_vgl(ishell, ielec, iwalk, 2) = 0.d0
|
||||
shell_vgl(ishell, ielec, iwalk, 3) = 0.d0
|
||||
shell_vgl(ishell, ielec, iwalk, 4) = 0.d0
|
||||
shell_vgl(ishell, ielec, iwalk, 5) = 0.d0
|
||||
shell_vgl(ishell, ielec, 1) = 0.d0
|
||||
shell_vgl(ishell, ielec, 2) = 0.d0
|
||||
shell_vgl(ishell, ielec, 3) = 0.d0
|
||||
shell_vgl(ishell, ielec, 4) = 0.d0
|
||||
shell_vgl(ishell, ielec, 5) = 0.d0
|
||||
|
||||
do iprim = shell_prim_index(ishell)+1, shell_prim_index(ishell)+shell_prim_num(ishell)
|
||||
|
||||
@ -2390,20 +2370,20 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
v = coef_normalized(iprim) * dexp(-ar2)
|
||||
two_a = -2.d0 * expo(iprim) * v
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 1) = &
|
||||
shell_vgl(ishell, ielec, iwalk, 1) + v
|
||||
shell_vgl(ishell, ielec, 1) = &
|
||||
shell_vgl(ishell, ielec, 1) + v
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 2) = &
|
||||
shell_vgl(ishell, ielec, iwalk, 2) + two_a * x
|
||||
shell_vgl(ishell, ielec, 2) = &
|
||||
shell_vgl(ishell, ielec, 2) + two_a * x
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 3) = &
|
||||
shell_vgl(ishell, ielec, iwalk, 3) + two_a * y
|
||||
shell_vgl(ishell, ielec, 3) = &
|
||||
shell_vgl(ishell, ielec, 3) + two_a * y
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 4) = &
|
||||
shell_vgl(ishell, ielec, iwalk, 4) + two_a * z
|
||||
shell_vgl(ishell, ielec, 4) = &
|
||||
shell_vgl(ishell, ielec, 4) + two_a * z
|
||||
|
||||
shell_vgl(ishell, ielec, iwalk, 5) = &
|
||||
shell_vgl(ishell, ielec, iwalk, 5) + two_a * (3.d0 - 2.d0*ar2)
|
||||
shell_vgl(ishell, ielec, 5) = &
|
||||
shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2)
|
||||
|
||||
end do
|
||||
|
||||
@ -2411,7 +2391,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
|
||||
end do
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
#+end_src
|
||||
@ -2426,7 +2405,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
const int64_t shell_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const int64_t* nucleus_shell_num,
|
||||
const int64_t* nucleus_index,
|
||||
const int64_t* shell_prim_index,
|
||||
@ -2448,7 +2426,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_index, &
|
||||
shell_prim_index, &
|
||||
@ -2468,16 +2445,15 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
integer (c_int64_t) , intent(in) , value :: shell_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
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: shell_prim_index(shell_num)
|
||||
integer (c_int64_t) , intent(in) :: shell_prim_num(shell_num)
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(elec_num,3)
|
||||
real (c_double ) , intent(in) :: expo(prim_num)
|
||||
real (c_double ) , intent(in) :: coef_normalized(prim_num)
|
||||
real (c_double ) , intent(out) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
real (c_double ) , intent(out) :: shell_vgl(shell_num,elec_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
info = qmckl_compute_ao_basis_shell_gaussian_vgl_f &
|
||||
@ -2486,7 +2462,6 @@ end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
nucleus_shell_num, &
|
||||
nucleus_index, &
|
||||
shell_prim_index, &
|
||||
@ -2528,7 +2503,7 @@ elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] )
|
||||
nucl_1 = np.array( [ 1.096243353458458e+00, 8.907054016973815e-01, 7.777092280258892e-01 ] )
|
||||
nucl_2 = np.array( [ 1.168459237342663e+00, 1.125660720053393e+00, 2.833370314829343e+00 ] )
|
||||
|
||||
#double prim_vgl[prim_num][5][walk_num][elec_num];
|
||||
#double prim_vgl[prim_num][5][elec_num];
|
||||
x = elec_26_w1 ; y = nucl_1
|
||||
a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ),
|
||||
( 1.235000E+03, -8.780000E-04 * 1.4847738511079908e+02 ),
|
||||
@ -2541,40 +2516,20 @@ a = [( 8.236000E+03, -1.130000E-04 * 6.1616545431994848e+02 ),
|
||||
( 3.643000E-01, 5.986840E-01 * 3.3419848027174592e-01 ),
|
||||
( 1.285000E-01, 3.953890E-01 * 1.5296336817449557e-01 )]
|
||||
|
||||
print ( "[1][0][0][26] : %25.15e"% f(a,x,y))
|
||||
print ( "[1][1][0][26] : %25.15e"% df(a,x,y,1))
|
||||
print ( "[1][2][0][26] : %25.15e"% df(a,x,y,2))
|
||||
print ( "[1][3][0][26] : %25.15e"% df(a,x,y,3))
|
||||
print ( "[1][4][0][26] : %25.15e"% lf(a,x,y))
|
||||
|
||||
x = elec_15_w2 ; y = nucl_2
|
||||
a = [(3.387000E+01, 6.068000E-03 *1.0006253235944540e+01),
|
||||
(5.095000E+00, 4.530800E-02 *2.4169531573445120e+00),
|
||||
(1.159000E+00, 2.028220E-01 *7.9610924849766440e-01),
|
||||
(3.258000E-01, 5.039030E-01 *3.0734305383061117e-01),
|
||||
(1.027000E-01, 3.834210E-01 *1.2929684417481876e-01)]
|
||||
|
||||
print ( "[0][1][15][14] : %25.15e"% f(a,x,y))
|
||||
print ( "[1][1][15][14] : %25.15e"% df(a,x,y,1))
|
||||
print ( "[2][1][15][14] : %25.15e"% df(a,x,y,2))
|
||||
print ( "[3][1][15][14] : %25.15e"% df(a,x,y,3))
|
||||
print ( "[4][1][15][14] : %25.15e"% lf(a,x,y))
|
||||
print ( "[1][0][26] : %25.15e"% f(a,x,y))
|
||||
print ( "[1][1][26] : %25.15e"% df(a,x,y,1))
|
||||
print ( "[1][2][26] : %25.15e"% df(a,x,y,2))
|
||||
print ( "[1][3][26] : %25.15e"% df(a,x,y,3))
|
||||
print ( "[1][4][26] : %25.15e"% lf(a,x,y))
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
[1][0][0][26] : 3.564393437193867e-02
|
||||
[1][1][0][26] : -6.030177988891605e-03
|
||||
[1][2][0][26] : -3.074832579871845e-02
|
||||
[1][3][0][26] : 2.809546963133958e-02
|
||||
[1][4][0][26] : 1.903338597841753e-02
|
||||
[0][1][15][14] : 5.928089771361000e-03
|
||||
[1][1][15][14] : 4.355862298893037e-03
|
||||
[2][1][15][14] : 3.925108924950765e-03
|
||||
[3][1][15][14] : 7.935527764416084e-04
|
||||
[4][1][15][14] : 2.697495005143935e-03
|
||||
#+end_example
|
||||
: [1][0][26] : 3.564393437193867e-02
|
||||
: [1][1][26] : -6.030177988891605e-03
|
||||
: [1][2][26] : -3.074832579871845e-02
|
||||
: [1][3][26] : 2.809546963133958e-02
|
||||
: [1][4][26] : 1.903338597841753e-02
|
||||
|
||||
*** Test
|
||||
|
||||
@ -2600,34 +2555,23 @@ rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
double shell_vgl[5][walk_num][elec_num][shell_num];
|
||||
double shell_vgl[5][elec_num][shell_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0][0]));
|
||||
rc = qmckl_get_ao_basis_shell_vgl(context, &(shell_vgl[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
printf(" shell_vgl[1][0][0][26] %25.15e\n", shell_vgl[0][0][26][1]);
|
||||
printf(" shell_vgl[1][1][0][26] %25.15e\n", shell_vgl[1][0][26][1]);
|
||||
printf(" shell_vgl[1][2][0][26] %25.15e\n", shell_vgl[2][0][26][1]);
|
||||
printf(" shell_vgl[1][3][0][26] %25.15e\n", shell_vgl[3][0][26][1]);
|
||||
printf(" shell_vgl[1][4][0][26] %25.15e\n", shell_vgl[4][0][26][1]);
|
||||
printf(" shell_vgl[1][0][26] %25.15e\n", shell_vgl[0][26][1]);
|
||||
printf(" shell_vgl[1][1][26] %25.15e\n", shell_vgl[1][26][1]);
|
||||
printf(" shell_vgl[1][2][26] %25.15e\n", shell_vgl[2][26][1]);
|
||||
printf(" shell_vgl[1][3][26] %25.15e\n", shell_vgl[3][26][1]);
|
||||
printf(" shell_vgl[1][4][26] %25.15e\n", shell_vgl[4][26][1]);
|
||||
|
||||
printf(" shell_vgl[14][0][1][15] %25.15e\n", shell_vgl[0][1][15][14]);
|
||||
printf(" shell_vgl[14][1][1][15] %25.15e\n", shell_vgl[1][1][15][14]);
|
||||
printf(" shell_vgl[14][2][1][15] %25.15e\n", shell_vgl[2][1][15][14]);
|
||||
printf(" shell_vgl[14][3][1][15] %25.15e\n", shell_vgl[3][1][15][14]);
|
||||
printf(" shell_vgl[14][4][1][15] %25.15e\n", shell_vgl[4][1][15][14]);
|
||||
assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[1][26][1] - (-6.030177987072189e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[2][26][1] - (-3.074832579537582e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[3][26][1] - ( 2.809546963519935e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
|
||||
|
||||
assert( fabs(shell_vgl[0][0][26][1] - ( 3.564393437193868e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[1][0][26][1] - (-6.030177987072189e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[2][0][26][1] - (-3.074832579537582e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[3][0][26][1] - ( 2.809546963519935e-02)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[4][0][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
|
||||
|
||||
assert( fabs(shell_vgl[0][1][15][14] - ( 5.928089771361000e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[1][1][15][14] - ( 4.355862296021654e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[2][1][15][14] - ( 3.925108924923650e-03)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[3][1][15][14] - ( 7.935527784022099e-04)) < 1.e-14 );
|
||||
assert( fabs(shell_vgl[4][1][15][14] - ( 2.708246573703548e-03)) < 1.e-14 );
|
||||
}
|
||||
|
||||
#+end_src
|
||||
@ -3243,7 +3187,7 @@ qmckl_exit_code qmckl_get_ao_vgl(qmckl_context context, double* const ao_vgl) {
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num * ctx->electron.walk_num;
|
||||
size_t sze = ctx->ao_basis.ao_num * 5 * ctx->electron.num;
|
||||
memcpy(ao_vgl, ctx->ao_basis.ao_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -3310,8 +3254,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
if (ctx->ao_basis.ao_vgl == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num *
|
||||
ctx->electron.walk_num * sizeof(double);
|
||||
mem_info.size = ctx->ao_basis.ao_num * 5 * ctx->electron.num * sizeof(double);
|
||||
double* ao_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (ao_vgl == NULL) {
|
||||
@ -3328,7 +3271,6 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
ctx->ao_basis.shell_num,
|
||||
ctx->electron.num,
|
||||
ctx->nucleus.num,
|
||||
ctx->electron.walk_num,
|
||||
ctx->electron.coord_new,
|
||||
ctx->nucleus.coord,
|
||||
ctx->ao_basis.nucleus_index,
|
||||
@ -3363,8 +3305,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
| ~int64_t~ | ~shell_num~ | in | Number of shells |
|
||||
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~nucl_num~ | in | Number of nuclei |
|
||||
| ~int64_t~ | ~walk_num~ | in | Number of walkers |
|
||||
| ~double~ | ~elec_coord[walk_num][3][elec_num]~ | in | Electron coordinates |
|
||||
| ~double~ | ~elec_coord[3][elec_num]~ | in | Electron coordinates |
|
||||
| ~double~ | ~nucl_coord[3][nucl_num]~ | in | Nuclear coordinates |
|
||||
| ~int64_t~ | ~nucleus_index[nucl_num]~ | in | Index of the 1st shell of each nucleus |
|
||||
| ~int64_t~ | ~nucleus_shell_num[nucl_num]~ | in | Number of shells per nucleus |
|
||||
@ -3372,12 +3313,12 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
|
||||
| ~int32_t~ | ~nucleus_max_ang_mom[nucl_num]~ | in | Maximum angular momentum per nucleus |
|
||||
| ~int32_t~ | ~shell_ang_mom[shell_num]~ | in | Angular momentum of each shell |
|
||||
| ~double~ | ~ao_factor[ao_num]~ | in | Normalization factor of the AOs |
|
||||
| ~double~ | ~shell_vgl[5][walk_num][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~double~ | ~ao_vgl[5][walk_num][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells |
|
||||
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | out | Value, gradients and Laplacian of the AOs |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_ao_vgl_f(context, &
|
||||
ao_num, shell_num, elec_num, nucl_num, walk_num, &
|
||||
ao_num, shell_num, elec_num, nucl_num, &
|
||||
elec_coord, nucl_coord, nucleus_index, nucleus_shell_num, &
|
||||
nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
|
||||
ao_factor, shell_vgl, ao_vgl) &
|
||||
@ -3389,8 +3330,7 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
integer*8 , intent(in) :: shell_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
integer*8 , intent(in) :: nucl_num
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,3,walk_num)
|
||||
double precision , intent(in) :: elec_coord(elec_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer*8 , intent(in) :: nucleus_index(nucl_num)
|
||||
integer*8 , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
@ -3398,13 +3338,13 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
integer , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer , intent(in) :: shell_ang_mom(shell_num)
|
||||
double precision , intent(in) :: ao_factor(ao_num)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5)
|
||||
double precision , intent(in) :: shell_vgl(shell_num,elec_num,5)
|
||||
double precision , intent(out) :: ao_vgl(ao_num,elec_num,5)
|
||||
|
||||
double precision :: e_coord(3), n_coord(3)
|
||||
integer*8 :: n_poly
|
||||
integer :: l, il, k
|
||||
integer*8 :: ielec, inucl, ishell, iwalk
|
||||
integer*8 :: ielec, inucl, ishell
|
||||
integer :: lstart(0:20)
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: cutoff
|
||||
@ -3426,11 +3366,10 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-15)
|
||||
|
||||
do iwalk = 1,walk_num
|
||||
do ielec = 1, elec_num
|
||||
e_coord(1) = elec_coord(ielec,1,iwalk)
|
||||
e_coord(2) = elec_coord(ielec,2,iwalk)
|
||||
e_coord(3) = elec_coord(ielec,3,iwalk)
|
||||
e_coord(1) = elec_coord(ielec,1)
|
||||
e_coord(2) = elec_coord(ielec,2)
|
||||
e_coord(3) = elec_coord(ielec,3)
|
||||
k=1
|
||||
do inucl=1,nucl_num
|
||||
n_coord(1) = nucl_coord(inucl,1)
|
||||
@ -3458,35 +3397,35 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
l = shell_ang_mom(ishell)
|
||||
do il = lstart(l), lstart(l+1)-1
|
||||
! Value
|
||||
ao_vgl(k,ielec,iwalk,1) = &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,1) * ao_factor(k)
|
||||
ao_vgl(k,ielec,1) = &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,1) * ao_factor(k)
|
||||
|
||||
! Grad_x
|
||||
ao_vgl(k,ielec,iwalk,2) = ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,2) &
|
||||
ao_vgl(k,ielec,2) = ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,2) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Grad_y
|
||||
ao_vgl(k,ielec,iwalk,3) = ( &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,3) &
|
||||
ao_vgl(k,ielec,3) = ( &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,3) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Grad_z
|
||||
ao_vgl(k,ielec,iwalk,4) = ( &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,4) &
|
||||
ao_vgl(k,ielec,4) = ( &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,4) &
|
||||
) * ao_factor(k)
|
||||
|
||||
! Lapl_z
|
||||
ao_vgl(k,ielec,iwalk,5) = ( &
|
||||
poly_vgl(5,il) * shell_vgl(ishell,ielec,iwalk,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,iwalk,5) + &
|
||||
ao_vgl(k,ielec,5) = ( &
|
||||
poly_vgl(5,il) * shell_vgl(ishell,ielec,1) + &
|
||||
poly_vgl(1,il) * shell_vgl(ishell,ielec,5) + &
|
||||
2.d0 * ( &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,iwalk,2) + &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,iwalk,3) + &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,iwalk,4) ) &
|
||||
poly_vgl(2,il) * shell_vgl(ishell,ielec,2) + &
|
||||
poly_vgl(3,il) * shell_vgl(ishell,ielec,3) + &
|
||||
poly_vgl(4,il) * shell_vgl(ishell,ielec,4) ) &
|
||||
) * ao_factor(k)
|
||||
|
||||
k = k+1
|
||||
@ -3494,7 +3433,6 @@ integer function qmckl_compute_ao_vgl_f(context, &
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
deallocate(poly_vgl, powers)
|
||||
end function qmckl_compute_ao_vgl_f
|
||||
@ -3510,7 +3448,6 @@ end function qmckl_compute_ao_vgl_f
|
||||
const int64_t shell_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t nucl_num,
|
||||
const int64_t walk_num,
|
||||
const double* elec_coord,
|
||||
const double* nucl_coord,
|
||||
const int64_t* nucleus_index,
|
||||
@ -3533,7 +3470,6 @@ end function qmckl_compute_ao_vgl_f
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
@ -3554,8 +3490,7 @@ end function qmckl_compute_ao_vgl_f
|
||||
integer (c_int64_t) , intent(in) , value :: shell_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) :: elec_coord(elec_num,3,walk_num)
|
||||
real (c_double ) , intent(in) :: elec_coord(elec_num,3)
|
||||
real (c_double ) , intent(in) :: nucl_coord(nucl_num,3)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_index(nucl_num)
|
||||
integer (c_int64_t) , intent(in) :: nucleus_shell_num(nucl_num)
|
||||
@ -3563,8 +3498,8 @@ end function qmckl_compute_ao_vgl_f
|
||||
integer (c_int32_t) , intent(in) :: nucleus_max_ang_mom(nucl_num)
|
||||
integer (c_int32_t) , intent(in) :: shell_ang_mom(shell_num)
|
||||
real (c_double ) , intent(in) :: ao_factor(ao_num)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,walk_num,5)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,walk_num,5)
|
||||
real (c_double ) , intent(in) :: shell_vgl(shell_num,elec_num,5)
|
||||
real (c_double ) , intent(out) :: ao_vgl(ao_num,elec_num,5)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_ao_vgl_f
|
||||
info = qmckl_compute_ao_vgl_f &
|
||||
@ -3573,7 +3508,6 @@ end function qmckl_compute_ao_vgl_f
|
||||
shell_num, &
|
||||
elec_num, &
|
||||
nucl_num, &
|
||||
walk_num, &
|
||||
elec_coord, &
|
||||
nucl_coord, &
|
||||
nucleus_index, &
|
||||
@ -3590,6 +3524,7 @@ end function qmckl_compute_ao_vgl_f
|
||||
|
||||
#+begin_src python :results output :exports none
|
||||
import numpy as np
|
||||
from math import sqrt
|
||||
|
||||
def f(a,x,y):
|
||||
return np.sum( [c * np.exp( -b*(np.linalg.norm(x-y))**2) for b,c in a] )
|
||||
@ -3615,51 +3550,52 @@ elec_26_w1 = np.array( [ 1.49050402641, 2.90106987953, -1.05920815468 ] )
|
||||
elec_15_w2 = np.array( [ -2.20180344582,-1.9113150239, 2.2193744778600002 ] )
|
||||
nucl_1 = np.array( [ -2.302574592081335e+00, -3.542027060505035e-01, -5.334129934317614e-02] )
|
||||
|
||||
#double prim_vgl[prim_num][5][walk_num][elec_num];
|
||||
#double ao_vgl[prim_num][5][elec_num];
|
||||
x = elec_26_w1 ; y = nucl_1
|
||||
a = [( 403.830000, 0.001473 * 5.9876577632594533e+04, 1.0),
|
||||
( 121.170000, 0.012672 * 7.2836806319891484e+03, 1.7320508075688774e+00),
|
||||
( 46.345000, 0.058045 * 1.3549226646722386e+03, 1.7320508075688774e+00),
|
||||
( 19.721000, 0.170510 * 3.0376315094739988e+02, 1.0),
|
||||
( 8.862400, 0.318596 * 7.4924579607137730e+01, 1.7320508075688774e+00),
|
||||
( 3.996200, 0.384502 * 1.8590543353806009e+01, 1.0),
|
||||
( 1.763600, 0.273774 * 4.4423176930919421e+00, 1.0),
|
||||
( 0.706190, 0.074397 * 8.9541051939952665e-01, 1.7320508075688774e+00)]
|
||||
a = [( 403.830000, 0.001473 * 5.9876577632594533e+04),
|
||||
( 121.170000, 0.012672 * 7.2836806319891484e+03),
|
||||
( 46.345000, 0.058045 * 1.3549226646722386e+03),
|
||||
( 19.721000, 0.170510 * 3.0376315094739988e+02),
|
||||
( 8.862400, 0.318596 * 7.4924579607137730e+01),
|
||||
( 3.996200, 0.384502 * 1.8590543353806009e+01),
|
||||
( 1.763600, 0.273774 * 4.4423176930919421e+00),
|
||||
( 0.706190, 0.074397 * 8.9541051939952665e-01)]
|
||||
|
||||
print ( "[0][0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
|
||||
print ( "[1][0][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
|
||||
norm = sqrt(3.)
|
||||
print ( "[0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) )
|
||||
print ( "[1][26][219] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + 2.*f(a,x,y) * (x[0] - y[0])) )
|
||||
|
||||
print ( "[0][0][26][220] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1])) )
|
||||
print ( "[1][0][26][220] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + f(a,x,y) * (x[1] - y[1])) )
|
||||
print ( "[0][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[1] - y[1]) ))
|
||||
print ( "[1][26][220] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[1] - y[1]) + norm*f(a,x,y) * (x[1] - y[1])) )
|
||||
|
||||
print ( "[0][0][26][221] : %25.15e"%(f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][221] : %25.15e"%(df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + f(a,x,y) * (x[2] - y[2])) )
|
||||
print ( "[0][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
|
||||
print ( "[1][26][221] : %25.15e"%(norm*df(a,x,y,1)* (x[0] - y[0]) * (x[2] - y[2]) + norm*f(a,x,y) * (x[2] - y[2])) )
|
||||
|
||||
print ( "[0][0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
print ( "[1][0][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
print ( "[0][26][222] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
print ( "[1][26][222] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[1] - y[1])) )
|
||||
|
||||
print ( "[0][0][26][223] : %25.15e"%(f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][223] : %25.15e"%(df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
print ( "[0][26][223] : %25.15e"%(norm*f(a,x,y) * (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
print ( "[1][26][223] : %25.15e"%(norm*df(a,x,y,1)* (x[1] - y[1]) * (x[2] - y[2])) )
|
||||
|
||||
print ( "[0][0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
print ( "[1][0][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
print ( "[0][26][224] : %25.15e"%(f(a,x,y) * (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
print ( "[1][26][224] : %25.15e"%(df(a,x,y,1)* (x[2] - y[2]) * (x[2] - y[2])) )
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
#+begin_example
|
||||
[0][0][26][219] : 1.020302912653649e-08
|
||||
[1][0][26][219] : -4.153046808203204e-08
|
||||
[0][0][26][220] : 8.756380857379661e-09
|
||||
[1][0][26][220] : -4.460176677299534e-08
|
||||
[0][0][26][221] : -2.705688401075445e-09
|
||||
[1][0][26][221] : 1.378177639720419e-08
|
||||
[0][0][26][222] : 7.514847283937212e-09
|
||||
[1][0][26][222] : -4.025905373647693e-08
|
||||
[0][0][26][223] : -2.322059246071533e-09
|
||||
[1][0][26][223] : 1.243989457599443e-08
|
||||
[0][0][26][224] : 7.175074806631758e-10
|
||||
[1][0][26][224] : -3.843880138733679e-09
|
||||
[0][26][219] : 1.020302912653649e-08
|
||||
[1][26][219] : -4.153046808203204e-08
|
||||
[0][26][220] : 1.516649653540510e-08
|
||||
[1][26][220] : -7.725252615816528e-08
|
||||
[0][26][221] : -4.686389780112468e-09
|
||||
[1][26][221] : 2.387073693851122e-08
|
||||
[0][26][222] : 7.514847283937212e-09
|
||||
[1][26][222] : -4.025905373647693e-08
|
||||
[0][26][223] : -4.021924592380977e-09
|
||||
[1][26][223] : 2.154652944642284e-08
|
||||
[0][26][224] : 7.175074806631758e-10
|
||||
[1][26][224] : -3.843880138733679e-09
|
||||
#+end_example
|
||||
|
||||
*** Test
|
||||
@ -3687,38 +3623,38 @@ rc = qmckl_set_electron_coord (context, 'N', elec_coord);
|
||||
assert(rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
double ao_vgl[5][walk_num][elec_num][ao_num];
|
||||
double ao_vgl[5][elec_num][ao_num];
|
||||
|
||||
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
|
||||
rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
printf("\n");
|
||||
printf(" ao_vgl ao_vgl[0][0][26][219] %25.15e\n", ao_vgl[0][0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][219] %25.15e\n", ao_vgl[1][0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][220] %25.15e\n", ao_vgl[0][0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][220] %25.15e\n", ao_vgl[1][0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][221] %25.15e\n", ao_vgl[0][0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][221] %25.15e\n", ao_vgl[1][0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][222] %25.15e\n", ao_vgl[0][0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][222] %25.15e\n", ao_vgl[1][0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][223] %25.15e\n", ao_vgl[0][0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][223] %25.15e\n", ao_vgl[1][0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[0][0][26][224] %25.15e\n", ao_vgl[0][0][26][224]);
|
||||
printf(" ao_vgl ao_vgl[1][0][26][224] %25.15e\n", ao_vgl[1][0][26][224]);
|
||||
printf(" ao_vgl ao_vgl[0][26][219] %25.15e\n", ao_vgl[0][26][219]);
|
||||
printf(" ao_vgl ao_vgl[1][26][219] %25.15e\n", ao_vgl[1][26][219]);
|
||||
printf(" ao_vgl ao_vgl[0][26][220] %25.15e\n", ao_vgl[0][26][220]);
|
||||
printf(" ao_vgl ao_vgl[1][26][220] %25.15e\n", ao_vgl[1][26][220]);
|
||||
printf(" ao_vgl ao_vgl[0][26][221] %25.15e\n", ao_vgl[0][26][221]);
|
||||
printf(" ao_vgl ao_vgl[1][26][221] %25.15e\n", ao_vgl[1][26][221]);
|
||||
printf(" ao_vgl ao_vgl[0][26][222] %25.15e\n", ao_vgl[0][26][222]);
|
||||
printf(" ao_vgl ao_vgl[1][26][222] %25.15e\n", ao_vgl[1][26][222]);
|
||||
printf(" ao_vgl ao_vgl[0][26][223] %25.15e\n", ao_vgl[0][26][223]);
|
||||
printf(" ao_vgl ao_vgl[1][26][223] %25.15e\n", ao_vgl[1][26][223]);
|
||||
printf(" ao_vgl ao_vgl[0][26][224] %25.15e\n", ao_vgl[0][26][224]);
|
||||
printf(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]);
|
||||
printf("\n");
|
||||
|
||||
assert( fabs(ao_vgl[0][0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][219] - ( -4.928035238010602e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][220] - ( -7.725221462603871e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][221] - ( -4.686370882518819e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][221] - ( 2.387064067626827e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][222] - ( -4.025889138635182e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][223] - ( -4.021908374204471e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][0][26][224] - ( -3.843864637762753e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][219] - (-4.928035238010602e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][220] - (-7.725221462603871e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][221] - (-4.686370882518819e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][221] - ( 2.387064067626827e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][222] - ( 7.514816980753531e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][222] - (-4.025889138635182e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][223] - (-4.021908374204471e-09)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][223] - ( 2.154644255710413e-08)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
|
||||
assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
|
||||
}
|
||||
|
||||
#+end_src
|
||||
|
||||
Loading…
Reference in New Issue
Block a user