LCPQ
/
qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
10
1
Fork 1
Code Releases Activity

Fixed H and S matrices

This commit is contained in:
Anthony Scemama 2021-07-23 23:34:08 +02:00
parent 374cae3754
commit 2437ffe6e4
2 changed files with 8 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
bin/jast_opt.py
View File

@ -22,7 +22,7 @@ block_time = 20
def main(): def main():
if len(sys.argv) != 2: if len(sys.argv) != 2:
print("Usage: %s <EZFIO_DIRECTORY>"%sys.argv[0]) print("Usage: %s <EZFIO_DIRECTORY>"%sys.argv[0])
sys.exti(1) sys.exit(1)
filename = sys.argv[1] filename = sys.argv[1]
ezfio.set_file(filename) ezfio.set_file(filename)

14
src/PROPERTIES/properties_ci.irp.f
View File

@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ]
do l=1,elec_alpha_num do l=1,elec_alpha_num
T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j) T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
enddo enddo
do l=elec_alpha_num+1,elec_num do l=1,elec_beta_num
T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i) T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i)
enddo enddo
ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j) ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j)
@ -98,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ]
do e=1,elec_alpha_num do e=1,elec_alpha_num
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
enddo enddo
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n)
enddo enddo
T = g T = g
@ -117,7 +117,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ]
det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e) det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e)
enddo enddo
h = 0.d0 h = 0.d0
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
h += & h += &
det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + & det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + & det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + &
@ -130,7 +130,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ]
V -= pseudo_non_local(e)* g V -= pseudo_non_local(e)* g
V += det_alpha_pseudo(e,m) * det_beta_value(n) V += det_alpha_pseudo(e,m) * det_beta_value(n)
enddo enddo
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
V -= pseudo_non_local(e)* g V -= pseudo_non_local(e)* g
V += det_alpha_value(m) * det_beta_pseudo(e,n) V += det_alpha_value(m) * det_beta_pseudo(e,n)
enddo enddo
@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
do e=1,elec_alpha_num do e=1,elec_alpha_num
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
enddo enddo
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n)
enddo enddo
T = g T = g
@ -188,7 +188,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e) det_alpha_grad_lapl(3,e,m) * jast_grad_jast_inv_z(e)
enddo enddo
h = 0.d0 h = 0.d0
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
h += & h += &
det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + & det_beta_grad_lapl(1,e,n) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + & det_beta_grad_lapl(2,e,n) * jast_grad_jast_inv_y(e) + &
@ -201,7 +201,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
V -= pseudo_non_local(e)* g V -= pseudo_non_local(e)* g
V += det_alpha_pseudo(e,m) * det_beta_value(n) V += det_alpha_pseudo(e,m) * det_beta_value(n)
enddo enddo
do e=elec_alpha_num+1,elec_num do e=1,elec_beta_num
V -= pseudo_non_local(e)* g V -= pseudo_non_local(e)* g
V += det_alpha_value(m) * det_beta_pseudo(e,n) V += det_alpha_value(m) * det_beta_pseudo(e,n)
enddo enddo