TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2025-01-03 18:16:28 +01:00
Code Issues Projects Releases Wiki Activity

Fix merge issue with qmckl_ao.org

Browse Source
This commit is contained in:
Aurélien Delval 2021-10-13 15:01:23 +02:00 committed by GitHub
parent c84deac647
commit 3cf86817f4
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 26 additions and 40 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

66
org/qmckl_ao.org
View File

@ -65,7 +65,6 @@ gradients and Laplacian of the atomic basis functions.
#include "chbrclf.h" #include "chbrclf.h"
#include "qmckl_ao_private_func.h" #include "qmckl_ao_private_func.h"
int main() { int main() {
qmckl_context context; qmckl_context context;
context = qmckl_context_create(); context = qmckl_context_create();
@ -119,7 +118,6 @@ int main() {
Computed data: Computed data:
|--------------------------+----------------------------+-----------------------------------------------------------------------------------------------| |--------------------------+----------------------------+-----------------------------------------------------------------------------------------------|
| ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients | | ~coefficient_normalized~ | ~[prim_num]~ | Normalized primitive coefficients |
| ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus | | ~nucleus_prim_index~ | ~[nucl_num]~ | Index of the first primitive for each nucleus |
@ -138,7 +136,6 @@ int main() {
| ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives | | ~coeff_norm_sorted~ | ~[prim_num]~ | Array of normalized coefficients for sorted primitives |
| ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives | | ~prim_factor_sorted~ | ~[prim_num]~ | Normalization factors of the sorted primtives |
For H_2 with the following basis set, For H_2 with the following basis set,
#+NAME: basis #+NAME: basis
@ -1747,7 +1744,6 @@ end function qmckl_ao_gaussian_vgl
# Test # Test
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C) integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
use qmckl use qmckl
use qmckl_probes_f use qmckl_probes_f
@ -1783,6 +1779,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
A(i) = 0.0013 * dble(ishft(1,i)) A(i) = 0.0013 * dble(ishft(1,i))
end do end do
test_qmckl_ao_gaussian_vgl = & test_qmckl_ao_gaussian_vgl = &
qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
@ -1837,8 +1834,8 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
#endif #endif
test_qmckl_ao_gaussian_vgl = 0 test_qmckl_ao_gaussian_vgl = 0
deallocate(VGL)
deallocate(VGL)
end function test_qmckl_ao_gaussian_vgl end function test_qmckl_ao_gaussian_vgl
#+end_src #+end_src
@ -1959,7 +1956,6 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args #+NAME: qmckl_ao_basis_primitive_gaussian_vgl_args
| qmckl_context | context | in | Global state | | qmckl_context | context | in | Global state |
| int64_t | prim_num | in | Number of primitives | | int64_t | prim_num | in | Number of primitives |
| int64_t | elec_num | in | Number of electrons | | int64_t | elec_num | in | Number of electrons |
@ -1969,7 +1965,7 @@ qmckl_exit_code qmckl_provide_ao_basis_primitive_vgl(qmckl_context context)
| double | nucl_coord[3][elec_num] | in | Nuclear coordinates | | double | nucl_coord[3][elec_num] | in | Nuclear coordinates |
| double | expo[prim_num] | in | Exponents of the primitives | | double | expo[prim_num] | in | Exponents of the primitives |
| double | primitive_vgl[5][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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, & integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
prim_num, elec_num, nucl_num, & prim_num, elec_num, nucl_num, &
@ -1998,11 +1994,10 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
do inucl=1,nucl_num do inucl=1,nucl_num
! C is zero-based, so shift bounds by one ! C is zero-based, so shift bounds by one
do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1) do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
do ielec = 1, elec_num do ielec = 1, elec_num
x = elec_coord(ielec,1) - nucl_coord(inucl,1) x = elec_coord(ielec,1) - nucl_coord(inucl,1)
y = elec_coord(ielec,2) - nucl_coord(inucl,2) y = elec_coord(ielec,2) - nucl_coord(inucl,2)
z = elec_coord(ielec,3) - nucl_coord(inucl,3) z = elec_coord(ielec,3) - nucl_coord(inucl,3)
r2 = x*x + y*y + z*z r2 = x*x + y*y + z*z
ar2 = expo(iprim)*r2 ar2 = expo(iprim)*r2
@ -2012,7 +2007,7 @@ integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f(context, &
two_a = -2.d0 * expo(iprim) * v two_a = -2.d0 * expo(iprim) * v
primitive_vgl(iprim, ielec, 1) = v primitive_vgl(iprim, ielec, 1) = v
primitive_vgl(iprim, ielec, 2) = two_a * x primitive_vgl(iprim, ielec, 2) = two_a * x
primitive_vgl(iprim, ielec, 3) = two_a * y primitive_vgl(iprim, ielec, 3) = two_a * y
primitive_vgl(iprim, ielec, 4) = two_a * z primitive_vgl(iprim, ielec, 4) = two_a * z
primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2) primitive_vgl(iprim, ielec, 5) = two_a * (3.d0 - 2.d0*ar2)
@ -2160,7 +2155,7 @@ 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[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[3][26][7] - ( 3.4950559194080275E-003)) < 1.e-14 );
assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 ); assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
} }
@ -2173,14 +2168,13 @@ assert( fabs(prim_vgl[4][26][7] - ( 2.0392163767356572E-002)) < 1.e-14 );
// l : primitives // l : primitives
k=0; k=0;
for (j=0 ; j<elec_num ; ++j) { for (j=0 ; j<elec_num ; ++j) {
for (i=0 ; i<nucl_num ; ++i) { for (i=0 ; i<nucl_num ; ++i) {
r2 = nucl_elec_dist[i][j]; r2 = nucl_elec_dist[i][j];
if (r2 < nucl_radius2[i]) { if (r2 < nucl_radius2[i]) {
for (l=0 ; l<prim_num ; ++l) { for (l=0 ; l<prim_num ; ++l) {
tmp[k].i = i; tmp[k].i = i;
tmp[k].j = j; tmp[k].j = j;
@ -2332,7 +2326,6 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_basis_shell_gaussian_vgl_args #+NAME: qmckl_ao_basis_shell_gaussian_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~prim_num~ | in | Number of primitives | | ~int64_t~ | ~prim_num~ | in | Number of primitives |
| ~int64_t~ | ~shell_num~ | in | Number of shells | | ~int64_t~ | ~shell_num~ | in | Number of shells |
@ -2347,7 +2340,7 @@ qmckl_exit_code qmckl_provide_ao_basis_shell_vgl(qmckl_context context)
| ~double~ | ~expo[prim_num]~ | in | Exponents of the primitives | | ~double~ | ~expo[prim_num]~ | in | Exponents of the primitives |
| ~double~ | ~coef_normalized[prim_num]~ | in | Coefficients of the primitives | | ~double~ | ~coef_normalized[prim_num]~ | in | Coefficients of the primitives |
| ~double~ | ~shell_vgl[5][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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, & integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
prim_num, shell_num, elec_num, nucl_num, & prim_num, shell_num, elec_num, nucl_num, &
@ -2382,12 +2375,11 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
do inucl=1,nucl_num do inucl=1,nucl_num
do ielec = 1, elec_num do ielec = 1, elec_num
x = elec_coord(ielec,1) - nucl_coord(inucl,1) x = elec_coord(ielec,1) - nucl_coord(inucl,1)
y = elec_coord(ielec,2) - nucl_coord(inucl,2) y = elec_coord(ielec,2) - nucl_coord(inucl,2)
z = elec_coord(ielec,3) - nucl_coord(inucl,3) z = elec_coord(ielec,3) - nucl_coord(inucl,3)
r2 = x*x + y*y + z*z r2 = x*x + y*y + z*z
@ -2410,18 +2402,17 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
v = coef_normalized(iprim) * dexp(-ar2) v = coef_normalized(iprim) * dexp(-ar2)
two_a = -2.d0 * expo(iprim) * v two_a = -2.d0 * expo(iprim) * v
shell_vgl(ishell, ielec, 1) = & shell_vgl(ishell, ielec, 1) = &
shell_vgl(ishell, ielec, 1) + v shell_vgl(ishell, ielec, 1) + v
shell_vgl(ishell, ielec, 2) = & shell_vgl(ishell, ielec, 2) = &
shell_vgl(ishell, ielec, 2) + two_a * x shell_vgl(ishell, ielec, 2) + two_a * x
shell_vgl(ishell, ielec, 3) = & shell_vgl(ishell, ielec, 3) = &
shell_vgl(ishell, ielec, 3) + two_a * y shell_vgl(ishell, ielec, 3) + two_a * y
shell_vgl(ishell, ielec, 4) = & shell_vgl(ishell, ielec, 4) = &
shell_vgl(ishell, ielec, 4) + two_a * z shell_vgl(ishell, ielec, 4) + two_a * z
shell_vgl(ishell, ielec, 5) = & shell_vgl(ishell, ielec, 5) = &
shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2) shell_vgl(ishell, ielec, 5) + two_a * (3.d0 - 2.d0*ar2)
@ -2429,7 +2420,6 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
end do end do
end do end do
end do end do
end do end do
@ -2607,15 +2597,15 @@ 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][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][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[1][4][26] %25.15e\n", shell_vgl[4][26][1]);
assert( fabs(shell_vgl[0][26][1] - ( 3.564393437193868e-02)) < 1.e-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[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[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[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[4][26][1] - ( 1.896046117183968e-02)) < 1.e-14 );
} }
#+end_src #+end_src
* Polynomial part * Polynomial part
@ -2783,7 +2773,6 @@ end function qmckl_ao_power_f
#+begin_src f90 :tangle (eval f_test) #+begin_src f90 :tangle (eval f_test)
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C) integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
use qmckl use qmckl
use qmckl_probes_f use qmckl_probes_f
@ -3380,7 +3369,6 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
:END: :END:
#+NAME: qmckl_ao_vgl_args #+NAME: qmckl_ao_vgl_args
| ~qmckl_context~ | ~context~ | in | Global state | | ~qmckl_context~ | ~context~ | in | Global state |
| ~int64_t~ | ~ao_num~ | in | Number of AOs | | ~int64_t~ | ~ao_num~ | in | Number of AOs |
| ~int64_t~ | ~shell_num~ | in | Number of shells | | ~int64_t~ | ~shell_num~ | in | Number of shells |
@ -3396,7 +3384,7 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
| ~double~ | ~ao_factor[ao_num]~ | in | Normalization factor of the AOs | | ~double~ | ~ao_factor[ao_num]~ | in | Normalization factor of the AOs |
| ~double~ | ~shell_vgl[5][elec_num][shell_num]~ | in | Value, gradients and Laplacian of the shells | | ~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 | | ~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 #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_ao_vgl_f(context, & integer function qmckl_compute_ao_vgl_f(context, &
ao_num, shell_num, elec_num, nucl_num, & ao_num, shell_num, elec_num, nucl_num, &
@ -3447,7 +3435,6 @@ integer function qmckl_compute_ao_vgl_f(context, &
! TODO : Use numerical precision here ! TODO : Use numerical precision here
cutoff = -dlog(1.d-15) cutoff = -dlog(1.d-15)
do ielec = 1, elec_num do ielec = 1, elec_num
e_coord(1) = elec_coord(ielec,1) e_coord(1) = elec_coord(ielec,1)
e_coord(2) = elec_coord(ielec,2) e_coord(2) = elec_coord(ielec,2)
@ -3647,7 +3634,7 @@ norm = sqrt(3.)
print ( "[0][26][219] : %25.15e"%(f(a,x,y) * (x[0] - y[0])**2) ) 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 ( "[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][26][220] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (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 ( "[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][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) ) print ( "[0][26][221] : %25.15e"%(norm*f(a,x,y) * (x[0] - y[0]) * (x[2] - y[2])) )
@ -3725,7 +3712,6 @@ 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(" ao_vgl ao_vgl[1][26][224] %25.15e\n", ao_vgl[1][26][224]);
printf("\n"); printf("\n");
assert( fabs(ao_vgl[0][26][219] - ( 1.020298798341620e-08)) < 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[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[0][26][220] - ( 1.516643537739178e-08)) < 1.e-14 );
@ -3738,8 +3724,8 @@ 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[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[0][26][224] - ( 7.175045873560788e-10)) < 1.e-14 );
assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 ); assert( fabs(ao_vgl[1][26][224] - (-3.843864637762753e-09)) < 1.e-14 );
} }
#+end_src #+end_src
* End of files :noexport: * End of files :noexport: