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qmcchem
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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
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2
bin/jast_opt.py
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@ -22,7 +22,7 @@ block_time = 20
def main():
if len(sys.argv) != 2:
print("Usage: %s <EZFIO_DIRECTORY>"%sys.argv[0])
sys.exti(1)
sys.exit(1)
filename = sys.argv[1]
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
T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j)
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)
enddo
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
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
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)
enddo
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)
enddo
h = 0.d0
do e=elec_alpha_num+1,elec_num
do e=1,elec_beta_num
h += &
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) + &
@ -130,7 +130,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ]
V -= pseudo_non_local(e)* g
V += det_alpha_pseudo(e,m) * det_beta_value(n)
enddo
do e=elec_alpha_num+1,elec_num
do e=1,elec_beta_num
V -= pseudo_non_local(e)* g
V += det_alpha_value(m) * det_beta_pseudo(e,n)
enddo
@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
do e=1,elec_alpha_num
g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n)
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)
enddo
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)
enddo
h = 0.d0
do e=elec_alpha_num+1,elec_num
do e=1,elec_beta_num
h += &
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) + &
@ -201,7 +201,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ]
V -= pseudo_non_local(e)* g
V += det_alpha_pseudo(e,m) * det_beta_value(n)
enddo
do e=elec_alpha_num+1,elec_num
do e=1,elec_beta_num
V -= pseudo_non_local(e)* g
V += det_alpha_value(m) * det_beta_pseudo(e,n)
enddo