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Finished KE. #41

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v1j4y 2021-10-11 17:37:25 +02:00
parent 9722f09221
commit 9d542238e3
1 changed files with 32 additions and 18 deletions
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org/qmckl_local_energy.org
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@ -307,8 +307,8 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
ctx->det.mo_index_beta, ctx->det.mo_index_beta,
ctx->mo_basis.mo_num, ctx->mo_basis.mo_num,
ctx->mo_basis.mo_vgl, ctx->mo_basis.mo_vgl,
ctx->det.det_vgl_alpha, ctx->det.det_adj_matrix_alpha,
ctx->det.det_vgl_beta, ctx->det.det_adj_matrix_beta,
ctx->local_energy.e_kin); ctx->local_energy.e_kin);
} else { } else {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -326,7 +326,8 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
return QMCKL_SUCCESS; return QMCKL_SUCCESS;
} }
#+end_src #+end_src
*** Compute alpha
*** Compute kinetic enregy
:PROPERTIES: :PROPERTIES:
:Name: qmckl_compute_kinetic_energy :Name: qmckl_compute_kinetic_energy
:CRetType: qmckl_exit_code :CRetType: qmckl_exit_code
@ -345,14 +346,14 @@ qmckl_exit_code qmckl_provide_kinetic_energy(qmckl_context context) {
| ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons | | ~int64_t~ | ~mo_index_beta[det_num_beta][walk_num][beta_num]~ | in | MO indices for electrons |
| ~int64_t~ | ~mo_num~ | in | Number of MOs | | ~int64_t~ | ~mo_num~ | in | Number of MOs |
| ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs | | ~double~ | ~mo_vgl[5][walk_num][elec_num][mo_num]~ | in | Value, gradients and Laplacian of the MOs |
| ~double~ | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~det_adj_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det | | ~double~ | ~det_adj_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]~ | in | Value, gradients and Laplacian of the Det |
| ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy | | ~double~ | ~e_kin[walk_num]~ | out | Kinetic energy |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes #+begin_src f90 :comments org :tangle (eval f) :noweb yes
integer function qmckl_compute_kinetic_energy_f(context, walk_num, & integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, & det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
mo_num, mo_vgl, det_vgl_alpha, det_vgl_beta, e_kin) & mo_num, mo_vgl, det_adj_matrix_alpha, det_adj_matrix_beta, e_kin) &
result(info) result(info)
use qmckl use qmckl
implicit none implicit none
@ -367,8 +368,8 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha) integer*8, intent(in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
integer*8, intent(in) :: mo_index_beta(beta_num, walk_num, det_num_beta) integer*8, intent(in) :: mo_index_beta(beta_num, walk_num, det_num_beta)
double precision, intent(in) :: mo_vgl(mo_num, elec_num, walk_num, 5) double precision, intent(in) :: mo_vgl(mo_num, elec_num, walk_num, 5)
double precision, intent(in) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha) double precision, intent(in) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
double precision, intent(in) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta) double precision, intent(in) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
double precision, intent(inout) :: e_kin(walk_num) double precision, intent(inout) :: e_kin(walk_num)
integer*8 :: idet, iwalk, ielec, mo_id, imo integer*8 :: idet, iwalk, ielec, mo_id, imo
@ -399,12 +400,25 @@ integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
return return
endif endif
idet = 1
e_kin = 0.0d0 e_kin = 0.0d0
do idet = 1, det_num_alpha
do iwalk = 1, walk_num do iwalk = 1, walk_num
! Alpha part ! Alpha part
do imo = 1, alpha_num
do ielec = 1, alpha_num do ielec = 1, alpha_num
mo_id = mo_index_alpha(ielec, iwalk, idet)
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_alpha(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, ielec, iwalk, 5)
end do
end do
! Beta part
do imo = 1, beta_num
do ielec = 1, beta_num
mo_id = mo_index_beta(ielec, iwalk, idet) mo_id = mo_index_beta(ielec, iwalk, idet)
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_adj_matrix_beta(imo, ielec, iwalk, idet) * &
mo_vgl(mo_id, alpha_num + ielec, iwalk, 5)
end do
end do
end do end do
end do end do
@ -427,8 +441,8 @@ end function qmckl_compute_kinetic_energy_f
const int64_t* mo_index_beta, const int64_t* mo_index_beta,
const int64_t mo_num, const int64_t mo_num,
const double* mo_vgl, const double* mo_vgl,
const double* det_vgl_alpha, const double* det_adj_matrix_alpha,
const double* det_vgl_beta, const double* det_adj_matrix_beta,
double* const e_kin ); double* const e_kin );
#+end_src #+end_src
@ -448,8 +462,8 @@ end function qmckl_compute_kinetic_energy_f
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_alpha, & det_adj_matrix_alpha, &
det_vgl_beta, & det_adj_matrix_beta, &
e_kin) & e_kin) &
bind(C) result(info) bind(C) result(info)
@ -467,8 +481,8 @@ end function qmckl_compute_kinetic_energy_f
integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta) integer (c_int64_t) , intent(in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
integer (c_int64_t) , intent(in) , value :: mo_num integer (c_int64_t) , intent(in) , value :: mo_num
real (c_double ) , intent(in) :: mo_vgl(mo_num,elec_num,walk_num,5) real (c_double ) , intent(in) :: mo_vgl(mo_num,elec_num,walk_num,5)
real (c_double ) , intent(in) :: det_vgl_alpha(alpha_num,alpha_num,5,walk_num,det_num_alpha) real (c_double ) , intent(in) :: det_adj_matrix_alpha(alpha_num,alpha_num,walk_num,det_num_alpha)
real (c_double ) , intent(in) :: det_vgl_beta(beta_num,beta_num,5,walk_num,det_num_beta) real (c_double ) , intent(in) :: det_adj_matrix_beta(beta_num,beta_num,walk_num,det_num_beta)
real (c_double ) , intent(out) :: e_kin(walk_num) real (c_double ) , intent(out) :: e_kin(walk_num)
integer(c_int32_t), external :: qmckl_compute_kinetic_energy_f integer(c_int32_t), external :: qmckl_compute_kinetic_energy_f
@ -484,8 +498,8 @@ end function qmckl_compute_kinetic_energy_f
mo_index_beta, & mo_index_beta, &
mo_num, & mo_num, &
mo_vgl, & mo_vgl, &
det_vgl_alpha, & det_adj_matrix_alpha, &
det_vgl_beta, & det_adj_matrix_beta, &
e_kin) e_kin)
end function qmckl_compute_kinetic_energy end function qmckl_compute_kinetic_energy