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Fixed bug in Jastrow

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This commit is contained in:
Anthony Scemama 2024-11-04 16:44:28 +01:00
parent 4638b40724
commit 2820978da6
2 changed files with 7 additions and 8 deletions
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11
org/qmckl_ao.org
View File

@ -3943,7 +3943,6 @@ function qmckl_compute_ao_basis_shell_gaussian_vgl( &
do inucl=1,nucl_num
! The shift below avoids having an exact zero on a node of the orbital
x = coord(ipoint,1) - nucl_coord(inucl,1)
y = coord(ipoint,2) - nucl_coord(inucl,2)
z = coord(ipoint,3) - nucl_coord(inucl,3)
@ -4572,7 +4571,7 @@ function qmckl_ao_polynomial_vgl_doc (context, &
! The shift below is such that polynomials will not make the AO equal to zero at the nodes of the orbitals
do i=1,3
Y(i) = X(i) - R(i) + 1.d-20
Y(i) = (X(i) - R(i)) + 1.d-20
end do
if (lmax == 0) then
@ -4967,7 +4966,7 @@ qmckl_ao_polynomial_transp_vgl_hpc_inline (const qmckl_context context,
if (ldv == 4) {
const double tmp[20] = {1.0, X[0]-R[0]+shift, X[1]-R[1]+shift, X[2]-R[2]+shift,
const double tmp[20] = {1.0, (X[0]-R[0])+shift, (X[1]-R[1])+shift, (X[2]-R[2])+shift,
0.0, 1.0, 0.0, 0.0,
0.0, 0.0, 1.0, 0.0,
0.0, 0.0, 0.0, 1.0,
@ -4991,9 +4990,9 @@ qmckl_ao_polynomial_transp_vgl_hpc_inline (const qmckl_context context,
vgl5[k] = 0.0;
}
vgl1[0] = 1.0;
vgl1[1] = X[0]-R[0]+shift;
vgl1[2] = X[1]-R[1]+shift;
vgl1[3] = X[2]-R[2]+shift;
vgl1[1] = (X[0]-R[0])+shift;
vgl1[2] = (X[1]-R[1])+shift;
vgl1[3] = (X[2]-R[2])+shift;
vgl2[1] = 1.0;
vgl3[2] = 1.0;
vgl4[3] = 1.0;

4
org/qmckl_jastrow_champ.org
View File

@ -2999,7 +2999,6 @@ qmckl_compute_jastrow_champ_factor_ee_gl_hpc(const qmckl_context context,
factor_ee_gl_2[i] = factor_ee_gl_2[i] + f*dx[2];
factor_ee_gl_3[i] = factor_ee_gl_3[i] + f*dx[3];
} else {
touched = true;
factor_ee_gl_0[i] = f*dx[0];
factor_ee_gl_1[i] = f*dx[1];
factor_ee_gl_2[i] = f*dx[2];
@ -3022,6 +3021,7 @@ qmckl_compute_jastrow_champ_factor_ee_gl_hpc(const qmckl_context context,
factor_ee_gl_3[i] = factor_ee_gl_3[i] + f1*kf[k-1]*grad_c2;
}
}
touched = true;
}
if (!touched) {
memset(&(factor_ee_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double));
@ -4902,7 +4902,6 @@ qmckl_compute_jastrow_champ_factor_en_gl_hpc (const qmckl_context context,
factor_en_gl_2[i] = factor_en_gl_2[i] + f*dx[2];
factor_en_gl_3[i] = factor_en_gl_3[i] + f*dx[3];
} else {
touched = true;
factor_en_gl_0[i] = f*dx[0];
factor_en_gl_1[i] = f*dx[1];
factor_en_gl_2[i] = f*dx[2];
@ -4927,6 +4926,7 @@ qmckl_compute_jastrow_champ_factor_en_gl_hpc (const qmckl_context context,
factor_en_gl_3[i] = factor_en_gl_3[i] + f1*kf[k-1]*grad_c2;
}
}
touched = true;
}
if (!touched) {
memset(&(factor_en_gl[nw*4*elec_num]), 0, elec_num*4*sizeof(double));