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Cleaned tmp_c and dtmp_c.

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v1j4y 2022-02-11 17:31:17 +01:00
parent 2f05df5109
commit e2a678cc5c
1 changed files with 0 additions and 57 deletions
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org/qmckl_jastrow.org
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@ -5013,8 +5013,6 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num) double precision , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num) double precision , intent(out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
double precision :: x double precision :: x
!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_e_T
!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
integer*8 :: i, j, a, l, kk, p, lmax, nw integer*8 :: i, j, a, l, kk, p, lmax, nw
character :: TransA, TransB character :: TransA, TransB
double precision :: alpha, beta double precision :: alpha, beta
@ -5025,27 +5023,6 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
alpha = 1.0d0 alpha = 1.0d0
beta = 0.0d0 beta = 0.0d0
!allocate(een_rescaled_e_T(elec_num,elec_num,0:cord_num,walk_num))
!allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
!do nw = 1,walk_num
!do i = 1, elec_num
! do j = 1, elec_num
! do l = 0,cord_num
! een_rescaled_e_T(i,j,l,nw) = een_rescaled_e(l,j,i,nw)
! end do
! end do
!end do
!end do
!do nw = 1,walk_num
!do i = 1, elec_num
! do j = 1, nucl_num
! do l = 0,cord_num
! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
! end do
! end do
!end do
!end do
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
if (context == QMCKL_NULL_CONTEXT) then if (context == QMCKL_NULL_CONTEXT) then
@ -5084,16 +5061,7 @@ integer function qmckl_compute_tmp_c_f(context, cord_num, elec_num, nucl_num, &
tmp_c(1,1,0,i,nw),LDC) tmp_c(1,1,0,i,nw),LDC)
end do end do
end do end do
!do kk=0, cord_num-1
!do i=1,nucl_num
! do j=1,elec_num
! print *,tmp_c(j,i,:,kk,1)
! end do
!end do
!end do
!deallocate(een_rescaled_e_T)
!deallocate(een_rescaled_n_T)
end function qmckl_compute_tmp_c_f end function qmckl_compute_tmp_c_f
#+end_src #+end_src
@ -5178,8 +5146,6 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
character :: TransA, TransB character :: TransA, TransB
double precision :: alpha, beta double precision :: alpha, beta
integer*8 :: M, N, K, LDA, LDB, LDC integer*8 :: M, N, K, LDA, LDB, LDC
!double precision,dimension(:,:,:,:,:),allocatable :: een_rescaled_e_deriv_e_T
!double precision,dimension(:,:,:,:),allocatable :: een_rescaled_n_T
TransA = 'N' TransA = 'N'
TransB = 'N' TransB = 'N'
@ -5188,27 +5154,6 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
info = QMCKL_SUCCESS info = QMCKL_SUCCESS
!allocate(een_rescaled_e_deriv_e_T(elec_num,4,elec_num,0:cord_num,walk_num))
!allocate(een_rescaled_n_T(elec_num,nucl_num,0:cord_num,walk_num))
!do nw = 1,walk_num
!do i = 1, elec_num
! do ii = 1, 4
! do j = 1, elec_num
! do l = 0,cord_num
! een_rescaled_e_deriv_e_T(i,ii,j,l,nw) = een_rescaled_e_deriv_e(l,j,ii,i,nw)
! end do
! end do
! end do
!end do
!do i = 1, elec_num
! do j = 1, nucl_num
! do l = 0,cord_num
! een_rescaled_n_T(i,j,l,nw) = een_rescaled_n(l,j,i,nw)
! end do
! end do
!end do
!end do
if (context == QMCKL_NULL_CONTEXT) then if (context == QMCKL_NULL_CONTEXT) then
info = QMCKL_INVALID_CONTEXT info = QMCKL_INVALID_CONTEXT
return return
@ -5246,8 +5191,6 @@ integer function qmckl_compute_dtmp_c_f(context, cord_num, elec_num, nucl_num, &
end do end do
end do end do
!deallocate(een_rescaled_e_deriv_e_T)
!deallocate(een_rescaled_n_T)
end function qmckl_compute_dtmp_c_f end function qmckl_compute_dtmp_c_f
#+end_src #+end_src