LCPQ/qmcchem
10
1
Fork 1
mirror of https://gitlab.com/scemama/qmcchem.git synced 2024-11-07 06:33:38 +01:00
Code Releases Activity

save_cluster

Browse Source
This commit is contained in:
Abdallah Ammar 2021-04-27 03:32:12 +02:00
parent 754b8602e6
commit e9962280dc
11 changed files with 1199 additions and 24 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

26
src/JASTROW/jastrow_simple.irp.f
View File

@ -192,3 +192,29 @@ BEGIN_PROVIDER [ double precision , jast_elec_Simple_lapl, (elec_num_8) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision , jast_elec_Simple_deriv_nucPar, (nucl_num) ]
implicit none
BEGIN_DOC
! Variation of the Jastrow factor with respect to nuclear parameters
END_DOC
integer :: i,j
double precision :: a, rij, tmp
do j=1,nucl_num
jast_elec_Simple_deriv_nucPar(j) = 0.d0
enddo
do j=1,nucl_num
a = jast_pen(j)
tmp = 0.d0
!DIR$ LOOP COUNT (100)
do i=1,elec_num
rij = nucl_elec_dist(i,j)
tmp += rij*rij/((1.d0+a*rij)*(1.d0+a*rij)*(1.d0+a*rij))
enddo
jast_elec_Simple_deriv_nucPar(j) = -2.d0*a*tmp
enddo
END_PROVIDER

221
src/PROPERTIES/properties_ci_SVD.irp.f Normal file
View File

@ -0,0 +1,221 @@
BEGIN_PROVIDER [ double precision, ci_overlap_psidet_SVD, (size_ci_overlap_psidet_SVD) ]
implicit none
BEGIN_DOC
! !!!
! < psi_0 | det(j) >
! Dimensions : n_svd_coefs
END_DOC
integer :: k
do k = 1, n_svd_coefs
ci_overlap_psidet_SVD(k) = det_alpha_value_SVD(k) * det_beta_value_SVD(k) * psidet_inv_SVD
enddo
ci_overlap_psidet_SVD_min = min(ci_overlap_psidet_SVD_min,minval(ci_overlap_psidet_SVD))
ci_overlap_psidet_SVD_max = max(ci_overlap_psidet_SVD_max,maxval(ci_overlap_psidet_SVD))
SOFT_TOUCH ci_overlap_psidet_SVD_min ci_overlap_psidet_SVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_psidet_SVD, (size_ci_h_psidet_SVD) ]
implicit none
BEGIN_DOC
! !!!
! < psi_0 |H| det(j) >
! Dimensions : n_svd_coefs
END_DOC
integer :: k, e
double precision :: T
do k = 1, n_svd_coefs
T = 0.d0
do e = 1, elec_alpha_num
T += det_alpha_grad_lapl_SVD(4,e,k) * det_beta_value_SVD(k)
enddo
do e = elec_beta_num+1, elec_num
T += det_beta_grad_lapl_SVD(4,e,k) * det_alpha_value_SVD(k)
enddo
ci_h_psidet_SVD(k) = -0.5d0*T + E_pot * det_alpha_value_SVD(k) * det_beta_value_SVD(k)
ci_h_psidet_SVD(k) *= psidet_inv_SVD
enddo
ci_h_psidet_SVD_min = min(ci_h_psidet_SVD_min,minval(ci_h_psidet_SVD))
ci_h_psidet_SVD_max = max(ci_h_psidet_SVD_max,maxval(ci_h_psidet_SVD))
SOFT_TOUCH ci_h_psidet_SVD_min ci_h_psidet_SVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_overlap_matrix_SVD, (size_ci_overlap_matrix_SVD) ]
implicit none
BEGIN_DOC
! !!!
! < det(i) | det(j) >
! Dimensions : n_svd_coefs * n_svd_coefs
END_DOC
integer :: k, l
double precision :: f
do k = 1, n_svd_coefs
f = det_alpha_value_SVD(k) * det_beta_value_SVD(k) * psidet_inv_SVD * psidet_inv_SVD
do l = 1, n_svd_coefs
ci_overlap_matrix_SVD( n_svd_coefs*(k-1) + l) = det_alpha_value_SVD(l) * det_beta_value_SVD(l) * f
enddo
enddo
ci_overlap_matrix_SVD_min = min(ci_overlap_matrix_SVD_min,minval(ci_overlap_matrix_SVD))
ci_overlap_matrix_SVD_max = max(ci_overlap_matrix_SVD_max,maxval(ci_overlap_matrix_SVD))
SOFT_TOUCH ci_overlap_matrix_SVD_min ci_overlap_matrix_SVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_matrix_SVD, (size_ci_h_matrix_SVD) ]
implicit none
BEGIN_DOC
! !!!
! < det(i) | H | det(j) >
! Dimensions : n_svd_coefs * n_svd_coefs
END_DOC
integer :: k, l, e
double precision :: f, g, h, T, V
do l = 1, n_svd_coefs
! Lapl D
g = 0.d0
do e = 1, elec_alpha_num
g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(l)
enddo
do e = elec_alpha_num+1, elec_num
g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,l)
enddo
T = g
! D (Lapl J)/J
g = 0.d0
do e = 1, elec_num
g += jast_lapl_jast_inv(e)
enddo
T += det_alpha_value_SVD(l) * det_beta_value_SVD(l) * g
! 2 (grad D).(Grad J)/J
g = 0.d0
do e = 1, elec_alpha_num
g += &
det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
h = 0.d0
do e = elec_alpha_num+1, elec_num
h += &
det_beta_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_beta_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
T += 2.d0 * ( g * det_beta_value_SVD(l) + h * det_alpha_value_SVD(l) )
g = det_alpha_value_SVD(l) * det_beta_value_SVD(l)
V = E_pot * g
do e = 1, elec_alpha_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(l)
enddo
do e = elec_alpha_num+1, elec_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,l)
enddo
f = -0.5d0*T + V
f *= psidet_inv_SVD * psidet_inv_SVD
do k = 1, n_svd_coefs
ci_h_matrix_SVD( n_svd_coefs*(l-1) + k) = f * det_alpha_value_SVD(k) * det_beta_value_SVD(k)
enddo
enddo
ci_h_matrix_SVD_min = min(ci_h_matrix_SVD_min,minval(ci_h_matrix_SVD))
ci_h_matrix_SVD_max = max(ci_h_matrix_SVD_max,maxval(ci_h_matrix_SVD))
SOFT_TOUCH ci_h_matrix_SVD_min ci_h_matrix_SVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_matrix_diag_SVD, (size_ci_h_matrix_diag_SVD) ]
implicit none
BEGIN_DOC
! < det(i) |H| det(j) >
!
! Dimensions : n_svd_coefs
END_DOC
integer :: l, e
double precision :: f, g, h, T, V
do l = 1, n_svd_coefs
! Lapl D
g = 0.d0
do e = 1, elec_alpha_num
g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(l)
enddo
do e = elec_alpha_num+1, elec_num
g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,l)
enddo
T = g
! D (Lapl J)/J
g = 0.d0
do e = 1, elec_num
g += jast_lapl_jast_inv(e)
enddo
T += det_alpha_value(l) * det_beta_value_SVD(l) * g
! 2 (grad D).(Grad J)/J
g = 0.d0
do e = 1 , elec_alpha_num
g += &
det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
h = 0.d0
do e = elec_alpha_num+1, elec_num
h += &
det_beta_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_beta_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
T += 2.d0 * ( g * det_beta_value_SVD(l) + h * det_alpha_value_SVD(l) )
g = det_alpha_value_SVD(l) * det_beta_value_SVD(l)
V = E_pot * g
do e = 1, elec_alpha_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(l)
enddo
do e = elec_alpha_num+1, elec_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,l)
enddo
f = -0.5d0*T + V
f *= psidet_inv_SVD * psidet_inv_SVD
ci_h_matrix_diag_SVD(l) = f * det_alpha_value_SVD(l) * det_beta_value_SVD(l)
enddo
ci_h_matrix_diag_SVD_min = min(ci_h_matrix_diag_SVD_min,minval(ci_h_matrix_diag_SVD))
ci_h_matrix_diag_SVD_max = max(ci_h_matrix_diag_SVD_max,maxval(ci_h_matrix_diag_SVD))
SOFT_TOUCH ci_h_matrix_diag_SVD_min ci_h_matrix_diag_SVD_max
END_PROVIDER

235
src/PROPERTIES/properties_ci_postSVD.irp.f Normal file
View File

@ -0,0 +1,235 @@
BEGIN_PROVIDER [ double precision, ci_overlap_psidet_postSVD, (size_ci_overlap_psidet_postSVD) ]
implicit none
BEGIN_DOC
! !!!
! < psi_0 | det(j) >
! Dimensions : n_svd_coefs2
END_DOC
integer :: k, kp
do k = 1, n_svd_coefs
do kp = 1, n_svd_coefs
ci_overlap_psidet_postSVD(kp+(k-1)*n_svd_coefs) = det_alpha_value_SVD(k) * det_beta_value_SVD(kp) * psidet_inv_SVD
enddo
enddo
ci_overlap_psidet_postSVD_min = min(ci_overlap_psidet_postSVD_min,minval(ci_overlap_psidet_postSVD))
ci_overlap_psidet_postSVD_max = max(ci_overlap_psidet_postSVD_max,maxval(ci_overlap_psidet_postSVD))
SOFT_TOUCH ci_overlap_psidet_postSVD_min ci_overlap_psidet_postSVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_psidet_postSVD, (size_ci_h_psidet_postSVD) ]
implicit none
BEGIN_DOC
! !!!
! < psi_0 |H| det(j) >
! Dimensions : n_svd_coefs2
END_DOC
integer :: k, kp, e
double precision :: T
do k = 1, n_svd_coefs
do kp = 1, n_svd_coefs
T = 0.d0
do e = 1, elec_alpha_num
T += det_alpha_grad_lapl_SVD(4,e,k) * det_beta_value_SVD(kp)
enddo
do e = elec_beta_num+1, elec_num
T += det_alpha_value_SVD(k) * det_beta_grad_lapl_SVD(4,e,kp)
enddo
ci_h_psidet_postSVD(kp+(k-1)*n_svd_coefs) = -0.5d0*T + E_pot * det_alpha_value_SVD(k) * det_beta_value_SVD(kp)
ci_h_psidet_postSVD(kp+(k-1)*n_svd_coefs) *= psidet_inv_SVD
enddo
enddo
ci_h_psidet_postSVD_min = min(ci_h_psidet_postSVD_min,minval(ci_h_psidet_postSVD))
ci_h_psidet_postSVD_max = max(ci_h_psidet_postSVD_max,maxval(ci_h_psidet_postSVD))
SOFT_TOUCH ci_h_psidet_postSVD_min ci_h_psidet_postSVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_overlap_matrix_postSVD, (size_ci_overlap_matrix_postSVD) ]
implicit none
BEGIN_DOC
! !!!
! < det(i) | det(j) >
! Dimensions : n_svd_coefs2 * n_svd_coefs2
END_DOC
integer :: k, kp, l, lp
double precision :: f
do k = 1, n_svd_coefs
do kp = 1, n_svd_coefs
f = det_alpha_value_SVD(k) * det_beta_value_SVD(kp) * psidet_inv_SVD * psidet_inv_SVD
do l = 1, n_svd_coefs
do lp = 1, n_svd_coefs
ci_overlap_matrix_postSVD(lp+(l-1)*n_svd_coefs+(kp-1)*n_svd_coefs2+(k-1)*n_svd_coefs3) = det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * f
enddo
enddo
enddo
enddo
ci_overlap_matrix_postSVD_min = min(ci_overlap_matrix_postSVD_min,minval(ci_overlap_matrix_postSVD))
ci_overlap_matrix_postSVD_max = max(ci_overlap_matrix_postSVD_max,maxval(ci_overlap_matrix_postSVD))
SOFT_TOUCH ci_overlap_matrix_postSVD_min ci_overlap_matrix_postSVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_matrix_postSVD, (size_ci_h_matrix_postSVD) ]
implicit none
BEGIN_DOC
! !!!
! < det(i) | H | det(j) >
! Dimensions : n_svd_coefs2 * n_svd_coefs2
END_DOC
integer :: k, kp, l, lp, e
double precision :: f, g, h, T, V
do l = 1, n_svd_coefs
do lp = 1, n_svd_coefs
! Lapl D
g = 0.d0
do e = 1, elec_alpha_num
g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(lp)
enddo
do e = elec_alpha_num+1, elec_num
g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,lp)
enddo
T = g
! D (Lapl J)/J
g = 0.d0
do e = 1, elec_num
g += jast_lapl_jast_inv(e)
enddo
T += det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * g
! 2 (grad D).(Grad J)/J
g = 0.d0
do e = 1, elec_alpha_num
g += &
det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
h = 0.d0
do e = elec_alpha_num+1, elec_num
h += &
det_beta_grad_lapl_SVD(1,e,lp) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl_SVD(2,e,lp) * jast_grad_jast_inv_y(e) + &
det_beta_grad_lapl_SVD(3,e,lp) * jast_grad_jast_inv_z(e)
enddo
T += 2.d0 * ( g * det_beta_value_SVD(lp) + h * det_alpha_value_SVD(l) )
g = det_alpha_value_SVD(l) * det_beta_value_SVD(lp)
V = E_pot * g
do e = 1, elec_alpha_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(lp)
enddo
do e = elec_alpha_num+1, elec_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,lp)
enddo
f = -0.5d0*T + V
f *= psidet_inv_SVD * psidet_inv_SVD
do k = 1, n_svd_coefs
do kp = 1, n_svd_coefs
ci_h_matrix_postSVD(kp+(k-1)*n_svd_coefs+(lp-1)*n_svd_coefs2+(l-1)*n_svd_coefs3) = f * det_alpha_value_SVD(k) * det_beta_value_SVD(kp)
enddo
enddo
enddo
enddo
ci_h_matrix_postSVD_min = min(ci_h_matrix_postSVD_min,minval(ci_h_matrix_postSVD))
ci_h_matrix_postSVD_max = max(ci_h_matrix_postSVD_max,maxval(ci_h_matrix_postSVD))
SOFT_TOUCH ci_h_matrix_postSVD_min ci_h_matrix_postSVD_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, ci_h_matrix_diag_postSVD, (size_ci_h_matrix_diag_postSVD) ]
implicit none
BEGIN_DOC
! < det(i) |H| det(j) >
!
! Dimensions : n_svd_coefs2
END_DOC
integer :: l, lp, e
double precision :: f, g, h, T, V
do l = 1, n_svd_coefs
do lp = 1, n_svd_coefs
! Lapl D
g = 0.d0
do e = 1, elec_alpha_num
g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(lp)
enddo
do e = elec_alpha_num+1, elec_num
g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,lp)
enddo
T = g
! D (Lapl J)/J
g = 0.d0
do e = 1, elec_num
g += jast_lapl_jast_inv(e)
enddo
T += det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * g
! 2 (grad D).(Grad J)/J
g = 0.d0
do e = 1, elec_alpha_num
g += &
det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + &
det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + &
det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e)
enddo
h = 0.d0
do e = elec_alpha_num+1, elec_num
h += &
det_beta_grad_lapl_SVD(1,e,lp) * jast_grad_jast_inv_x(e) + &
det_beta_grad_lapl_SVD(2,e,lp) * jast_grad_jast_inv_y(e) + &
det_beta_grad_lapl_SVD(3,e,lp) * jast_grad_jast_inv_z(e)
enddo
T += 2.d0 * ( g * det_beta_value_SVD(lp) + h * det_alpha_value_SVD(l) )
g = det_alpha_value_SVD(l) * det_beta_value_SVD(lp)
V = E_pot * g
do e = 1, elec_alpha_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(lp)
enddo
do e = elec_alpha_num+1, elec_num
V -= pseudo_non_local_SVD(e) * g
V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,lp)
enddo
f = -0.5d0*T + V
f *= psidet_inv_SVD * psidet_inv_SVD
ci_h_matrix_diag_postSVD(lp+(l-1)*n_svd_coefs) = f * det_alpha_value_SVD(l) * det_beta_value_SVD(lp)
enddo
enddo
ci_h_matrix_diag_postSVD_min = min(ci_h_matrix_diag_postSVD_min,minval(ci_h_matrix_diag_postSVD))
ci_h_matrix_diag_postSVD_max = max(ci_h_matrix_diag_postSVD_max,maxval(ci_h_matrix_diag_postSVD))
SOFT_TOUCH ci_h_matrix_diag_postSVD_min ci_h_matrix_diag_postSVD_max
END_PROVIDER

124
src/PROPERTIES/properties_deriv_jast.irp.f Normal file
View File

@ -0,0 +1,124 @@
BEGIN_PROVIDER [ double precision, E_deriv_nucPar_loc1, (size_E_deriv_nucPar_loc1) ]
implicit none
BEGIN_DOC
! Local energy variation with respect to nuclear parameters
!
! Dimensions : nucl_num
END_DOC
integer :: i
do i=1,nucl_num
E_deriv_nucPar_loc1(i) = E_loc*jast_elec_Simple_deriv_nucPar(i)
enddo
E_deriv_nucPar_loc1_min = min(E_deriv_nucPar_loc1_min,minval(E_deriv_nucPar_loc1))
E_deriv_nucPar_loc1_max = max(E_deriv_nucPar_loc1_max,maxval(E_deriv_nucPar_loc1))
SOFT_TOUCH E_deriv_nucPar_loc1_min E_deriv_nucPar_loc1_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_deriv_nucPar_loc2, (size_E_deriv_nucPar_loc2) ]
implicit none
BEGIN_DOC
! Local energy variation with respect to nuclear parameters
!
! Dimensions : nucl_num
END_DOC
integer :: i
do i=1,nucl_num
E_deriv_nucPar_loc2(i) = jast_elec_Simple_deriv_nucPar(i)
enddo
E_deriv_nucPar_loc2_min = min(E_deriv_nucPar_loc2_min,minval(E_deriv_nucPar_loc2))
E_deriv_nucPar_loc2_max = max(E_deriv_nucPar_loc2_max,maxval(E_deriv_nucPar_loc2))
SOFT_TOUCH E_deriv_nucPar_loc2_min E_deriv_nucPar_loc2_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, J_deriv_nucPar_verif, (size_J_deriv_nucPar_verif) ]
implicit none
BEGIN_DOC
! Jastrow variation with respect to nuclear parameters
!
! Dimensions : nucl_num
END_DOC
integer :: i,j
double precision :: sqt_eps = 1d-3, der1, der2, pos1, pos2, pos0
do j=1,nucl_num
!!
pos0 = sqt_eps * jast_pen(j)
!!
jast_pen(j) = jast_pen(j) + pos0
TOUCH jast_pen
pos1 = jast_pen(j)
!DIR$ LOOP COUNT (100)
do i=1,elec_num
der1 += jast_elec_Simple_value(i)
enddo
!!
jast_pen(j) = jast_pen(j) - 2.d0 * pos0
TOUCH jast_pen
pos2 = jast_pen(j)
!DIR$ LOOP COUNT (100)
do i=1,elec_num
der2 += jast_elec_Simple_value(i)
enddo
!!
J_deriv_nucPar_verif(j) = 0.5d0 * (der1 - der2) / pos0
!!
enddo
J_deriv_nucPar_verif_min = min(J_deriv_nucPar_verif_min,minval(J_deriv_nucPar_verif))
J_deriv_nucPar_verif_max = max(J_deriv_nucPar_verif_max,maxval(J_deriv_nucPar_verif))
SOFT_TOUCH J_deriv_nucPar_verif_min J_deriv_nucPar_verif_max
END_PROVIDER
BEGIN_PROVIDER [ double precision, E_deriv_nucPar_verif, (size_E_deriv_nucPar_verif) ]
implicit none
BEGIN_DOC
! Local energy variation with respect to nuclear parameters: verification
!
! Dimensions : nucl_num
END_DOC
integer :: j
double precision :: sqt_eps = 1d-3, der1, der2, pos1, pos2, pos0
do j=1,nucl_num
!!
pos0 = sqt_eps * jast_pen(j)
!!
jast_pen(j) = jast_pen(j) + pos0
TOUCH jast_pen
pos1 = jast_pen(j)
der1 = E_loc
!!DIR$ LOOP COUNT (100)
!do i=1,elec_num
! der1 += jast_elec_Simple_value(i)
!enddo
!!
jast_pen(j) = jast_pen(j) - 2.d0 * pos0
TOUCH jast_pen
pos2 = jast_pen(j)
der2 = E_loc
!!DIR$ LOOP COUNT (100)
!do i=1,elec_num
! der2 += jast_elec_Simple_value(i)
!enddo
!!
E_deriv_nucPar_verif(j) = 0.5d0 * (der1 - der2) / pos0
!!
enddo
E_deriv_nucPar_verif_min = min(E_deriv_nucPar_verif_min,minval(E_deriv_nucPar_verif))
E_deriv_nucPar_verif_max = max(E_deriv_nucPar_verif_max,maxval(E_deriv_nucPar_verif))
SOFT_TOUCH E_deriv_nucPar_verif_min E_deriv_nucPar_verif_max
END_PROVIDER

1
src/PROPERTIES/properties_energy.irp.f
View File

@ -281,4 +281,3 @@ END_PROVIDER

49
src/PROPERTIES/properties_energy_SVD.irp.f Normal file
View File

@ -0,0 +1,49 @@
!==========================================================================!
! DIMENSIONS !
!==========================================================================!
BEGIN_PROVIDER [ double precision, E_kin_elec_SVD, (elec_num) ]
implicit none
BEGIN_DOC
! Electronic Kinetic energy : -1/2 (Lapl.Psi_SVD)/Psi_SVD
END_DOC
integer :: i
do i = 1, elec_num
E_kin_elec_SVD(i) = -0.5d0 * psi_lapl_psi_inv_SVD(i)
enddo
END_PROVIDER
!==========================================================================!
! PROPERTIES !
!==========================================================================!
BEGIN_PROVIDER [ double precision, E_loc_SVD ]
implicit none
include '../types.F'
BEGIN_DOC
! Local energy : E_kin + E_pot + E_nucl
END_DOC
integer :: i
E_loc_SVD = E_nucl
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT(200)
do i = 1, elec_num
E_loc_SVD += E_kin_elec_SVD(i) + E_pot_elec(i)
enddo
! Avoid divergence of E_loc_SVD and population explosion
if (do_pseudo) then
double precision :: delta_e
E_loc_SVD = max(2.d0*E_ref, E_loc_SVD)
endif
E_loc_SVD_min = min(E_loc_SVD,E_loc_SVD_min)
E_loc_SVD_max = max(E_loc_SVD,E_loc_SVD_max)
SOFT_TOUCH E_loc_SVD_min E_loc_SVD_max
END_PROVIDER

370
src/det.irp.f
View File

@ -1561,8 +1561,10 @@ END_PROVIDER
else else
! DaC(det_beta_num) = Trans( det_coef_matrix_dense(det_alpha_num,det_beta_num) ) @ det_alpha_value(det_alpha_num)
call dgemv('T',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, & call dgemv('T',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, &
size(det_coef_matrix_dense,1), det_alpha_value, 1, 0.d0, DaC, 1) size(det_coef_matrix_dense,1), det_alpha_value, 1, 0.d0, DaC, 1)
! CDb(det_alpha_num) = det_coef_matrix_dense(det_alpha_num,det_beta_num) @ det_beta_value(det_beta_num)
call dgemv('N',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, & call dgemv('N',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, &
size(det_coef_matrix_dense,1), det_beta_value, 1, 0.d0, CDb, 1) size(det_coef_matrix_dense,1), det_beta_value, 1, 0.d0, CDb, 1)
@ -1585,6 +1587,7 @@ END_PROVIDER
! Gradients ! Gradients
! --------- ! ---------
! psidet_grad_lapl(4,elec_alpha_num) = det_alpha_grad_lapl(4,elec_alpha_num,det_alpha_num) @ CDb(det_alpha_num)
call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, & call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, &
det_alpha_grad_lapl, & det_alpha_grad_lapl, &
size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), & size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), &
@ -1609,6 +1612,367 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~
BEGIN_PROVIDER [ logical, utilise_SVD ]
&BEGIN_PROVIDER [ integer, n_svd_coefs ]
implicit none
BEGIN_DOC
! SVD rank
END_DOC
n_svd_coefs = -1
call get_spindeterminants_n_svd_coefs(n_svd_coefs)
utilise_SVD = n_svd_coefs > 0
if (.not.utilise_SVD) then
n_svd_coefs = 1
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, n_svd_coefs2 ]
&BEGIN_PROVIDER [ integer, n_svd_coefs3 ]
implicit none
BEGIN_DOC
! square and cube of n_svd_coefs
END_DOC
n_svd_coefs2 = n_svd_coefs * n_svd_coefs
n_svd_coefs3 = n_svd_coefs * n_svd_coefs * n_svd_coefs
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (det_alpha_num, n_svd_coefs, n_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (n_svd_coefs, n_states) ]
&BEGIN_PROVIDER [ double precision, psi_svd_beta, (det_beta_num, n_svd_coefs, n_states) ]
implicit none
BEGIN_DOC
! SVD U
! SVD sigma
! SVD Vt
END_DOC
call get_spindeterminants_psi_svd_alpha(psi_svd_alpha)
call get_spindeterminants_psi_svd_coefs(psi_svd_coefs)
call get_spindeterminants_psi_svd_beta(psi_svd_beta)
END_PROVIDER
!!!!!!!!!!!!!!!!
! ! ! ! ! ! ! !
!!!!!!!!!!!!!!!!
BEGIN_PROVIDER [ double precision, det_alpha_value_SVD, (n_svd_coefs) ]
&BEGIN_PROVIDER [ double precision, det_beta_value_SVD , (n_svd_coefs) ]
implicit none
BEGIN_DOC
! !!!
! D_alpha_SVD_{k} = sum_i U_{i,k} D_alpha_{i}
! D_beta_SVD_{k } = sum_j V_{j,k} D_beta_{j }
! !!!
END_DOC
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
det_alpha_value_SVD = 0.d0
det_beta_value_SVD = 0.d0
endif
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
! det_alpha_value_SVD = psi_svd_alpha.T @ det_alpha_value
call dgemv('T', det_alpha_num, n_svd_coefs &
, 1.d0, psi_svd_alpha(:,:,1), size(psi_svd_alpha,1), det_alpha_value, 1 &
, 0.d0, det_alpha_value_SVD, 1)
! !!!
! det_beta_value_SVD = psi_svd_beta.T @ det_beta_value
call dgemv('T', det_beta_num, n_svd_coefs &
, 1.d0, psi_svd_beta(:,:,1), size(psi_svd_beta,1), det_beta_value, 1 &
, 0.d0, det_beta_value_SVD, 1)
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
!do l = 1, n_svd_coefs
! tmp = 0.d0
! do ii = 1, det_alpha_num
! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_value(ii)
! enddo
! det_alpha_value_SVD(l) = tmp
! tmp = 0.d0
! do jj = 1, det_beta_num
! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_value(jj)
! enddo
! det_beta_value_SVD(l) = tmp
!enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psidet_value_SVD ]
&BEGIN_PROVIDER [ double precision, psidet_inv_SVD ]
&BEGIN_PROVIDER [ double precision, det_alpha_pseudo_SVD, (elec_alpha_num, n_svd_coefs) ]
&BEGIN_PROVIDER [ double precision, det_beta_pseudo_SVD, (elec_alpha_num+1:elec_num, n_svd_coefs) ]
implicit none
BEGIN_DOC
! !!!
END_DOC
integer :: l
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
det_alpha_pseudo_SVD = 0.d0
det_beta_pseudo_SVD = 0.d0
endif
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
psidet_value_SVD = 0.d0
do l = 1, n_svd_coefs
psidet_value_SVD = psidet_value_SVD + det_beta_value_SVD(l) * psi_svd_coefs(l,1) * det_alpha_value_SVD(l)
enddo
if (psidet_value_SVD == 0.d0) then
call abrt(irp_here,'Determinantal component of the SVD wave function is zero.')
endif
psidet_inv_SVD = 1.d0 / psidet_value_SVD
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
if (do_pseudo) then
! det_alpha_pseudo_SVD = det_alpha_pseudo @ psi_svd_alpha / psidet_inv_SVD
call dgemm('N', 'N', elec_alpha_num, n_svd_coefs , det_alpha_num, 1.d0 &
, det_alpha_pseudo, size(det_alpha_pseudo,1), psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) &
, 0.d0, det_alpha_pseudo_SVD, size(det_alpha_pseudo_SVD,1) )
! !!!
if (elec_beta_num /= 0) then
! det_beta_pseudo_SVD = det_beta_pseudo @ psi_svd_beta / psidet_inv_SVD
call dgemm('N', 'N', elec_beta_num, n_svd_coefs , det_beta_num, 1.d0 &
, det_beta_pseudo(elec_alpha_num+1,1), size(det_beta_pseudo,1), psi_svd_beta(:,:,1), size(psi_svd_beta,1) &
, 0.d0, det_beta_pseudo_SVD(elec_alpha_num+1,1), size(det_beta_pseudo_SVD,1) )
endif
endif
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
!do l = 1, n_svd_coefs
! do ee = 1, elec_alpha_num
! tmp = 0.d0
! do ii = 1, det_alpha_num
! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_pseudo(ee,ii)
! enddo
! det_alpha_pseudo_SVD(ee,l) = tmp
! enddo
! do ee = elec_alpha_num+1, elec_num
! tmp = 0.d0
! do jj = 1, det_beta_num
! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_pseudo(ee,jj)
! enddo
! det_beta_pseudo_SVD(ee,l) = tmp
! enddo
!enddo
END_PROVIDER
!!!!!!!!!!!!!!!!
! ! ! ! ! ! ! !
!!!!!!!!!!!!!!!!
BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_SVD, (4, elec_alpha_num , n_svd_coefs) ]
&BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_SVD , (4, elec_alpha_num+1:elec_num, n_svd_coefs) ]
implicit none
BEGIN_DOC
! !!!
! det_alpha_grad_lapl_SVD_{k} = sum_i U_{i,k} det_alpha_grad_lapl_{i}
! det_beta_grad_lapl_SVD_{k } = sum_j V_{j,k} det_beta_grad_lapl_{j }
! !!!
END_DOC
integer :: mm
integer, save :: ifirst = 0
if (ifirst == 0) then
ifirst = 1
det_alpha_grad_lapl_SVD = 0.d0
det_beta_grad_lapl_SVD = 0.d0
endif
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
do mm = 1, 4
! !!!
call dgemm('N', 'N', elec_alpha_num, n_svd_coefs , det_alpha_num, 1.d0 &
, det_alpha_grad_lapl(mm,:,:), size(det_alpha_grad_lapl,2), psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) &
, 0.d0, det_alpha_grad_lapl_SVD(mm,:,:), size(det_alpha_grad_lapl_SVD,2) )
! !!!
if (elec_beta_num /= 0) then
call dgemm('N', 'N', elec_beta_num, n_svd_coefs , det_beta_num, 1.d0 &
, det_beta_grad_lapl(mm,:,:), size(det_beta_grad_lapl,2), psi_svd_beta(:,:,1), size(psi_svd_beta,1) &
, 0.d0, det_beta_grad_lapl_SVD(mm,:,:), size(det_beta_grad_lapl_SVD,2) )
endif
! !!!
enddo
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
!do l = 1, n_svd_coefs
! do mm = 1, 4
! do ee = 1, elec_alpha_num
! tmp = 0.d0
! do ii = 1, det_alpha_num
! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_grad_lapl(mm,ee,ii)
! enddo
! det_alpha_grad_lapl_SVD(mm,ee,l) = tmp
! enddo
! do ee = elec_alpha_num+1, elec_num
! tmp = 0.d0
! do jj = 1, det_beta_num
! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_grad_lapl(mm,ee,jj)
! enddo
! det_beta_grad_lapl_SVD(mm,ee,l) = tmp
! enddo
! enddo
!enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psidet_grad_lapl_SVD, (4,elec_num) ]
&BEGIN_PROVIDER [ double precision, pseudo_non_local_SVD, (elec_num) ]
implicit none
BEGIN_DOC
! !!!
! Sigma is diagonal matrix: Sigma = psi_svd_coefs
! !!!
! Gradient of the determinantal part of the wave function after SVD
! Laplacian of determinantal part of the wave function after SVD
! Non-local component of the pseudopotentials after SVD
! !!!
! for each electron:
! for mm = 1, 2, 3 : grad_x Psi, grad_y Psi, grad_z Psi
! for mm = 4: first term (only) of Laplacian Psi
! !!!
END_DOC
integer :: l, mm, ee
integer, save :: ifirst=0
double precision :: tmp
if (ifirst == 0) then
ifirst = 1
psidet_grad_lapl_SVD = 0.d0
pseudo_non_local_SVD = 0.d0
endif
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
do mm = 1, 4
! !!!
do ee = 1, elec_alpha_num
tmp = 0.d0
do l = 1, n_svd_coefs
tmp = tmp + det_alpha_grad_lapl_SVD(mm,ee,l) * psi_svd_coefs(l,1) * det_beta_value_SVD(l)
enddo
psidet_grad_lapl_SVD(mm,ee) = tmp
enddo
! !!!
if (elec_beta_num /= 0) then
do ee = elec_alpha_num+1, elec_num
tmp = 0.d0
do l = 1, n_svd_coefs
tmp = tmp + det_alpha_value_SVD(l) * psi_svd_coefs(l,1) * det_beta_grad_lapl_SVD(mm,ee,l)
enddo
psidet_grad_lapl_SVD(mm,ee) = tmp
enddo
endif
! !!!
enddo
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
! !!!
if (do_pseudo) then
! !!!
do ee = 1, elec_alpha_num
tmp = 0.d0
do l = 1, n_svd_coefs
tmp = tmp + det_alpha_pseudo_SVD(ee,l) * psi_svd_coefs(l,1) * det_beta_value_SVD(l)
enddo
pseudo_non_local_SVD(ee) = tmp * psi_value_inv_svd
enddo
! !!!
if (elec_beta_num /= 0) then
do ee = elec_alpha_num+1, elec_num
tmp = 0.d0
do l = 1, n_svd_coefs
tmp = tmp + det_alpha_value_SVD(l) * psi_svd_coefs(l,1) * det_beta_pseudo_SVD(ee,l)
enddo
pseudo_non_local_SVD(ee) = tmp * psi_value_inv_svd
enddo
endif
! !!!
endif
! !!!
! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~
END_PROVIDER
! ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
BEGIN_PROVIDER [ double precision, det_alpha_pseudo_curr, (elec_alpha_num) ] BEGIN_PROVIDER [ double precision, det_alpha_pseudo_curr, (elec_alpha_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -1869,3 +2233,9 @@ END_PROVIDER
enddo enddo
END_PROVIDER END_PROVIDER

5
src/ezfio_interface.irp.f
View File

@ -48,7 +48,10 @@ data = [ \
("simulation_e_trial" , "double precision" , "" ), ("simulation_e_trial" , "double precision" , "" ),
("simulation_do_run" , "logical " , "" ), ("simulation_do_run" , "logical " , "" ),
("pseudo_do_pseudo" , "logical " , "" ), ("pseudo_do_pseudo" , "logical " , "" ),
("spindeterminants_n_svd_coefs", "integer", ""),
("spindeterminants_psi_svd_alpha", "double precision", "(det_alpha_num,n_svd_coefs,n_states)"),
("spindeterminants_psi_svd_beta", "double precision", "(det_beta_num,n_svd_coefs,n_states)"),
("spindeterminants_psi_svd_coefs", "double precision", "(n_svd_coefs,n_states)")
] ]
data_no_set = [\ data_no_set = [\

97
src/psi.irp.f
View File

@ -4,10 +4,28 @@
! Value of the wave function ! Value of the wave function
END_DOC END_DOC
psi_value = psidet_value*jast_value double precision :: norm_Err, psi_value2
if (utilise_svd) then
psi_value = psidet_value_svd*jast_value
else
psi_value = psidet_value*jast_value
endif
if (psi_value == 0.d0) then if (psi_value == 0.d0) then
call abrt(irp_here,"Value of the wave function is 0.") call abrt(irp_here,"Value of the wave function is 0.")
endif endif
!psi_value2 = psidet_value_svd * jast_value
!norm_Err = (psi_value2 - psi_value)**2 / psi_value**2
!if (norm_Err > 1.d-6) then
! print *, 'probleme dans PROVIDER [ psi_value ]: norm_Err = ', norm_Err
!print *, psi_value2
!print *, psi_value
!print *, irp_here
!stop
!endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_value_inv ] BEGIN_PROVIDER [ double precision, psi_value_inv ]
@ -32,17 +50,37 @@ BEGIN_PROVIDER [ double precision, psi_lapl, (elec_num_8) ]
BEGIN_DOC BEGIN_DOC
! Laplacian of the wave function ! Laplacian of the wave function
END_DOC END_DOC
double precision :: psi_lapl2(elec_num)
double precision :: norm_Err
integer :: i, j
if (utilise_svd) then
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j=1,elec_num
psi_lapl(j) = jast_value*(psidet_grad_lapl_svd(4,j) + psidet_value_svd*jast_lapl_jast_inv(j) + 2.d0*(&
psidet_grad_lapl_svd(1,j)*jast_grad_jast_inv_x(j) + &
psidet_grad_lapl_svd(2,j)*jast_grad_jast_inv_y(j) + &
psidet_grad_lapl_svd(3,j)*jast_grad_jast_inv_z(j) ))
enddo
else
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j=1,elec_num
psi_lapl(j) = jast_value*(psidet_grad_lapl(4,j) + psidet_value*jast_lapl_jast_inv(j) + 2.d0*(&
psidet_grad_lapl(1,j)*jast_grad_jast_inv_x(j) + &
psidet_grad_lapl(2,j)*jast_grad_jast_inv_y(j) + &
psidet_grad_lapl(3,j)*jast_grad_jast_inv_z(j) ))
enddo
endif
integer :: i, j !norm_Err = sum( (psi_lapl2(1:elec_num) - psi_lapl(1:elec_num))**2 ) / sum( psi_lapl(1:elec_num)**2 )
!DIR$ VECTOR ALIGNED !if (norm_Err > 1.d-6) then
!DIR$ LOOP COUNT (100) ! print *, 'probleme dans PROVIDER [ psi_lapl ]: norm_Err = ', norm_Err
do j=1,elec_num !print *, psi_lapl2(1:elec_num)
psi_lapl(j) = jast_value*(psidet_grad_lapl(4,j) + psidet_value*jast_lapl_jast_inv(j) + 2.d0*(& !print *, psi_lapl(1:elec_num)
psidet_grad_lapl(1,j)*jast_grad_jast_inv_x(j) + & !print *, irp_here
psidet_grad_lapl(2,j)*jast_grad_jast_inv_y(j) + & !stop
psidet_grad_lapl(3,j)*jast_grad_jast_inv_z(j) )) !endif
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x, (elec_num_8) ] BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x, (elec_num_8) ]
@ -53,14 +91,35 @@ END_PROVIDER
! grad(psi)/psi ! grad(psi)/psi
END_DOC END_DOC
integer :: j double precision :: psi_grad_psi_inv_x2(elec_num), psi_grad_psi_inv_y2(elec_num), psi_grad_psi_inv_z2(elec_num)
!DIR$ VECTOR ALIGNED double precision :: norm_Err
!DIR$ LOOP COUNT (100) integer :: j
do j=1,elec_num if (utilise_svd) then
psi_grad_psi_inv_x(j) = psidet_grad_lapl(1,j)*psidet_inv + jast_grad_jast_inv_x(j) !DIR$ VECTOR ALIGNED
psi_grad_psi_inv_y(j) = psidet_grad_lapl(2,j)*psidet_inv + jast_grad_jast_inv_y(j) !DIR$ LOOP COUNT (100)
psi_grad_psi_inv_z(j) = psidet_grad_lapl(3,j)*psidet_inv + jast_grad_jast_inv_z(j) do j=1,elec_num
enddo psi_grad_psi_inv_x(j) = psidet_grad_lapl_svd(1,j)*psidet_inv_svd + jast_grad_jast_inv_x(j)
psi_grad_psi_inv_y(j) = psidet_grad_lapl_svd(2,j)*psidet_inv_svd + jast_grad_jast_inv_y(j)
psi_grad_psi_inv_z(j) = psidet_grad_lapl_svd(3,j)*psidet_inv_svd + jast_grad_jast_inv_z(j)
enddo
else
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j=1,elec_num
psi_grad_psi_inv_x(j) = psidet_grad_lapl(1,j)*psidet_inv + jast_grad_jast_inv_x(j)
psi_grad_psi_inv_y(j) = psidet_grad_lapl(2,j)*psidet_inv + jast_grad_jast_inv_y(j)
psi_grad_psi_inv_z(j) = psidet_grad_lapl(3,j)*psidet_inv + jast_grad_jast_inv_z(j)
enddo
endif
!norm_Err = sum( (psi_grad_psi_inv_x2(1:elec_num) - psi_grad_psi_inv_x(1:elec_num))**2 ) / sum( psi_grad_psi_inv_x(1:elec_num)**2 )
!norm_Err = norm_Err + sum( (psi_grad_psi_inv_y2(1:elec_num) - psi_grad_psi_inv_y(1:elec_num))**2 ) / sum( psi_grad_psi_inv_y(1:elec_num)**2 )
!norm_Err = norm_Err + sum( (psi_grad_psi_inv_z2(1:elec_num) - psi_grad_psi_inv_z(1:elec_num))**2 ) / sum( psi_grad_psi_inv_z(1:elec_num)**2 )
!if (norm_Err > 1.d-6) then
! print *, 'probleme dans PROVIDER [ psi_grad_psi_inv_xyz ]: norm_Err = ', norm_Err
!print *, irp_here
!stop
!endif
END_PROVIDER END_PROVIDER

85
src/psi_SVD.irp.f Normal file
View File

@ -0,0 +1,85 @@
BEGIN_PROVIDER [ double precision, psi_value_SVD ]
implicit none
BEGIN_DOC
! Value of the wave function
END_DOC
psi_value_SVD = psidet_value_SVD * jast_value
if (psi_value_SVD == 0.d0) then
call abrt(irp_here,"Value of the wave function is 0.")
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_value_inv_SVD ]
implicit none
BEGIN_DOC
! 1. / psi_value_SVD
END_DOC
psi_value_inv_SVD = 1.d0 / psi_value_SVD
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_value_inv2_SVD ]
implicit none
BEGIN_DOC
! 1./(psi_value_SVD)**2
END_DOC
psi_value_inv2_SVD = psi_value_inv_SVD * psi_value_inv_SVD
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_lapl_SVD, (elec_num_8) ]
implicit none
BEGIN_DOC
! Laplacian of the wave function
END_DOC
integer :: i, j
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j = 1, elec_num
psi_lapl_SVD(j) = jast_value * ( &
psidet_grad_lapl_SVD(4,j) + &
psidet_value_SVD * jast_lapl_jast_inv(j) + 2.d0 * ( &
psidet_grad_lapl_SVD(1,j) * jast_grad_jast_inv_x(j) + &
psidet_grad_lapl_SVD(2,j) * jast_grad_jast_inv_y(j) + &
psidet_grad_lapl_SVD(3,j) * jast_grad_jast_inv_z(j) ) )
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x_SVD, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_y_SVD, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_z_SVD, (elec_num_8) ]
implicit none
BEGIN_DOC
! grad(psi_SVD) / psi_SVD
END_DOC
integer :: j
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j = 1, elec_num
psi_grad_psi_inv_x_SVD(j) = psidet_grad_lapl_SVD(1,j) * psidet_inv_SVD + jast_grad_jast_inv_x(j)
psi_grad_psi_inv_y_SVD(j) = psidet_grad_lapl_SVD(2,j) * psidet_inv_SVD + jast_grad_jast_inv_y(j)
psi_grad_psi_inv_z_SVD(j) = psidet_grad_lapl_SVD(3,j) * psidet_inv_SVD + jast_grad_jast_inv_z(j)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_lapl_psi_inv_SVD, (elec_num_8) ]
implicit none
BEGIN_DOC
! (Laplacian psi_SVD) / psi_SVD
END_DOC
integer :: i, j
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j = 1, elec_num
psi_lapl_psi_inv_SVD(j) = psi_lapl_SVD(j) * psi_value_inv_SVD
enddo
END_PROVIDER

6
src/wf.irp.f
View File

@ -112,7 +112,11 @@ END_PROVIDER
allocate (psi_det_tmp (N_int,max(det_alpha_num,det_beta_num))) allocate (psi_det_tmp (N_int,max(det_alpha_num,det_beta_num)))
t = ci_threshold if (utilise_svd) then
t = -1.d0
else
t = ci_threshold
endif
! Compute the norm of the alpha and beta determinants ! Compute the norm of the alpha and beta determinants
d_alpha = 0.d0 d_alpha = 0.d0