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Moved j index to position 1.

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vijay gopal chilkuri 2021-03-08 22:49:30 +01:00
parent 99775ce6f1
commit c2ba528452
3 changed files with 45 additions and 45 deletions
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26
el_nuc_el.irp.f
View File

@ -95,24 +95,24 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e, (4, nelec) ]
rescale_een_e(i,j,k) * &
rescale_een_n(i,a,m+l)
daccu(1:4) = daccu(1:4) + &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_e_deriv_e_t(i,1:4,j,k) * &
rescale_een_n(i,a,m)
daccu2(1:4) = daccu2(1:4) + &
rescale_een_e_deriv_e_t(1:4,i,j,k) * &
rescale_een_e_deriv_e_t(i,1:4,j,k) * &
rescale_een_n(i,a,m+l)
enddo
factor_een_deriv_e(1:4,j) = factor_een_deriv_e(1:4,j) + &
(accu * rescale_een_n_deriv_e(1:4,j,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +&
daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(1:4,j,a,m)) * cn
(accu * rescale_een_n_deriv_e(j,1:4,a,m+l) + daccu(1:4) * rescale_een_n(j,a,m+l) +&
daccu2(1:4)* rescale_een_n(j,a,m) + accu2*rescale_een_n_deriv_e(j,1:4,a,m)) * cn
factor_een_deriv_e(4,j) = factor_een_deriv_e(4,j) + 2.d0*( &
daccu (1) * rescale_een_n_deriv_e(1,j,a,m+l) + &
daccu (2) * rescale_een_n_deriv_e(2,j,a,m+l) + &
daccu (3) * rescale_een_n_deriv_e(3,j,a,m+l) + &
daccu2(1) * rescale_een_n_deriv_e(1,j,a,m ) + &
daccu2(2) * rescale_een_n_deriv_e(2,j,a,m ) + &
daccu2(3) * rescale_een_n_deriv_e(3,j,a,m ) )*cn
daccu (1) * rescale_een_n_deriv_e(j,1,a,m+l) + &
daccu (2) * rescale_een_n_deriv_e(j,2,a,m+l) + &
daccu (3) * rescale_een_n_deriv_e(j,3,a,m+l) + &
daccu2(1) * rescale_een_n_deriv_e(j,1,a,m ) + &
daccu2(2) * rescale_een_n_deriv_e(j,2,a,m ) + &
daccu2(3) * rescale_een_n_deriv_e(j,3,a,m ) )*cn
enddo
enddo
enddo
@ -152,8 +152,8 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (4, nelec) ]
rjam_cn = rescale_een_n(j, a, m) * cn
do ii = 1, 4
drjal(ii) = rescale_een_n_deriv_e(ii, j, a, l)
drjam_cn(ii) = rescale_een_n_deriv_e(ii, j, a, m) * cn
drjal(ii) = rescale_een_n_deriv_e(j, ii, a, l)
drjam_cn(ii) = rescale_een_n_deriv_e(j, ii, a, m) * cn
enddo
do i = 1, nelec
@ -162,7 +162,7 @@ BEGIN_PROVIDER [ double precision, factor_een_deriv_e_ref, (4, nelec) ]
rijk = rescale_een_e(i, j, k)
do ii = 1, 4
drijk(ii) = rescale_een_e_deriv_e(ii, j, i, k)
drijk(ii) = rescale_een_e_deriv_e(j, ii, i, k)
enddo
v1 = rijk * rial ! v(x)

26
el_nuc_el_blas.irp.f
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@ -1,5 +1,5 @@
BEGIN_PROVIDER [ double precision, tmp_c, (nelec,nnuc,0:ncord,0:ncord-1) ]
&BEGIN_PROVIDER [ double precision, dtmp_c, (4, nelec,nnuc,0:ncord,0:ncord-1) ]
&BEGIN_PROVIDER [ double precision, dtmp_c, (nelec,4,nnuc,0:ncord,0:ncord-1) ]
implicit none
BEGIN_DOC
! Calculate the intermediate buffers
@ -22,9 +22,9 @@
! dr_{ij}^k . R_{ja}^l -> dtmp_c_{ia}^{kl}
do k=0,ncord-1
call dgemm('N','N', 4*nelec, nnuc*(ncord+1), nelec, 1.d0, &
rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,2),&
rescale_een_e_deriv_e(1,1,1,k), 4*size(rescale_een_e_deriv_e,1),&
rescale_een_n(1,1,0), size(rescale_een_n,1), 0.d0, &
dtmp_c(1,1,1,0,k), 4*size(dtmp_c,2))
dtmp_c(1,1,1,0,k), 4*size(dtmp_c,1))
enddo
@ -67,19 +67,19 @@ END_PROVIDER
accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
factor_een_deriv_e_blas(1:4,j) = factor_een_deriv_e_blas(1:4,j) + (&
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(1:4,j,a,m+l) + &
dtmp_c(1:4,j,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(1:4,j,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(1:4,j,a,m) &
tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,1:4,a,m+l) + &
dtmp_c(j,1:4,a,m,k) * rescale_een_n(j,a,m+l) + &
dtmp_c(j,1:4,a,m+l,k) * rescale_een_n(j,a,m) + &
tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,1:4,a,m) &
) * cn(a)
factor_een_deriv_e_blas(4,j) = factor_een_deriv_e_blas(4,j) + (&
dtmp_c(1,j,a,m ,k) * rescale_een_n_deriv_e(1,j,a,m+l) + &
dtmp_c(2,j,a,m ,k) * rescale_een_n_deriv_e(2,j,a,m+l) + &
dtmp_c(3,j,a,m ,k) * rescale_een_n_deriv_e(3,j,a,m+l) + &
dtmp_c(1,j,a,m+l,k) * rescale_een_n_deriv_e(1,j,a,m ) + &
dtmp_c(2,j,a,m+l,k) * rescale_een_n_deriv_e(2,j,a,m ) + &
dtmp_c(3,j,a,m+l,k) * rescale_een_n_deriv_e(3,j,a,m ) &
dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
dtmp_c(j,3,a,m ,k) * rescale_een_n_deriv_e(j,3,a,m+l) + &
dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
)*cn(a)*2.d0
enddo

38
rescale.irp.f
View File

@ -186,7 +186,7 @@ BEGIN_PROVIDER [double precision, rescale_een_n, (nelec, nnuc, 0:ncord)]
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncord)]
BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (nelec, 4, nnuc, 0:ncord)]
implicit none
BEGIN_DOC
! Derivative of the scaled distance J_{een} wrt R_{ia}
@ -198,23 +198,23 @@ BEGIN_PROVIDER [double precision, rescale_een_n_deriv_e, (4, nelec, nnuc, 0:ncor
kappa_l = - dble(l) * kappa
do a = 1, nnuc
do i = 1, nelec
! r'(x) \lor r''(x)
do ii = 1, 4
rescale_een_n_deriv_e(ii, i, a, l) = &
! r'(x) \lor r''(x)
rescale_een_n_deriv_e(i, ii, a, l) = &
kappa_l * elnuc_dist_deriv_e(ii, i, a)
!print *, "pp", ii, i, a, elnuc_dist_deriv_e(ii, i, a)
enddo
! \left(r''(x)+r'(x)^2\right)
rescale_een_n_deriv_e(4, i, a, l) = rescale_een_n_deriv_e(4, i, a, l) + &
rescale_een_n_deriv_e(1, i, a, l) * rescale_een_n_deriv_e(1, i, a, l) + &
rescale_een_n_deriv_e(2, i, a, l) * rescale_een_n_deriv_e(2, i, a, l) + &
rescale_een_n_deriv_e(3, i, a, l) * rescale_een_n_deriv_e(3, i, a, l)
rescale_een_n_deriv_e(i, 4, a, l) = rescale_een_n_deriv_e(i, 4, a, l) + &
rescale_een_n_deriv_e(i, 1, a, l) * rescale_een_n_deriv_e(i, 1, a, l) + &
rescale_een_n_deriv_e(i, 2, a, l) * rescale_een_n_deriv_e(i, 2, a, l) + &
rescale_een_n_deriv_e(i, 3, a, l) * rescale_een_n_deriv_e(i, 3, a, l)
! \times e^{r(x)}
do ii = 1, 4
rescale_een_n_deriv_e(ii, i, a, l) = &
rescale_een_n_deriv_e(ii, i, a, l) * rescale_een_n(i, a, l)
rescale_een_n_deriv_e(i, ii, a, l) = &
rescale_een_n_deriv_e(i, ii, a, l) * rescale_een_n(i, a, l)
enddo
enddo
enddo
@ -243,7 +243,7 @@ BEGIN_PROVIDER [double precision, elnuc_dist_deriv_e, (4, nelec, nnuc)]
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:ncord)]
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (nelec, 4, nelec, 0:ncord)]
BEGIN_DOC
! Derivative of the scaled distance J_{een} wrt R_{ia}
END_DOC
@ -259,27 +259,27 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e, (4, nelec, nelec, 0:nco
do i = 1, nelec
! r'(x) \lor r''(x)
do ii = 1, 4
rescale_een_e_deriv_e(ii, i, j, l) = &
rescale_een_e_deriv_e(i, ii, j, l) = &
kappa_l * elec_dist_deriv_e(ii, i, j)
enddo
! \left(r''(x)+r'(x)^2\right)
rescale_een_e_deriv_e(4, i, j, l) = rescale_een_e_deriv_e(4, i, j, l) + &
rescale_een_e_deriv_e(1, i, j, l) * rescale_een_e_deriv_e(1, i, j, l) + &
rescale_een_e_deriv_e(2, i, j, l) * rescale_een_e_deriv_e(2, i, j, l) + &
rescale_een_e_deriv_e(3, i, j, l) * rescale_een_e_deriv_e(3, i, j, l)
rescale_een_e_deriv_e(i, 4, j, l) = rescale_een_e_deriv_e(i, 4, j, l) + &
rescale_een_e_deriv_e(i, 1, j, l) * rescale_een_e_deriv_e(i, 1, j, l) + &
rescale_een_e_deriv_e(i, 2, j, l) * rescale_een_e_deriv_e(i, 2, j, l) + &
rescale_een_e_deriv_e(i, 3, j, l) * rescale_een_e_deriv_e(i, 3, j, l)
! \times e^{r(x)}
do ii = 1, 4
rescale_een_e_deriv_e(ii, i, j, l) = &
rescale_een_e_deriv_e(ii, i, j, l) * rescale_een_e(i, j, l)
rescale_een_e_deriv_e(i, ii, j, l) = &
rescale_een_e_deriv_e(i, ii, j, l) * rescale_een_e(i, j, l)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:ncord)]
BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (nelec, 4, nelec, 0:ncord)]
implicit none
BEGIN_DOC
! Transposed rescale_een_e_deriv_e
@ -288,7 +288,7 @@ BEGIN_PROVIDER [double precision, rescale_een_e_deriv_e_t, (4, nelec, nelec, 0:n
do l=0,ncord
do j=1,nelec
do i=1,nelec
rescale_een_e_deriv_e_t(1:4,j,i,l) = rescale_een_e_deriv_e(1:4,i,j,l)
rescale_een_e_deriv_e_t(j,1:4,i,l) = rescale_een_e_deriv_e(i,1:4,j,l)
enddo
enddo
enddo