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Removed ao_value and psi_grad_x

This commit is contained in:
Anthony Scemama 2016-01-11 22:52:47 +01:00
parent a03fce5eff
commit 3a61f4df23
2 changed files with 0 additions and 84 deletions
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64
src/AO/ao_full.irp.f
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@ -119,67 +119,3 @@ END_PROVIDER
BEGIN_PROVIDER [ real, ao_value, (ao_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, ao_grad_x , (ao_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, ao_grad_y , (ao_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, ao_grad_z , (ao_num_8,elec_num) ]
&BEGIN_PROVIDER [ real, ao_lapl , (ao_num_8,elec_num) ]
implicit none
BEGIN_DOC
! Values, Gradients and Laplacians of the atomic orbitals
END_DOC
integer :: i,j,idx,k
!DIR$ VECTOR ALIGNED
ao_value = 0.
!DIR$ VECTOR ALIGNED
ao_grad_x = 0.
!DIR$ VECTOR ALIGNED
ao_grad_y = 0.
!DIR$ VECTOR ALIGNED
ao_grad_z = 0.
!DIR$ VECTOR ALIGNED
ao_lapl = 0.
do j=1,elec_num
if (j>1) then
ao_elec = j
TOUCH ao_elec
endif
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do idx=1,ao_value_non_zero_idx(0)
i=ao_value_non_zero_idx(idx)
ao_value(i,j) = ao_value_block(idx)
enddo
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (200)
do idx=1,ao_value_non_zero_idx(0)
i=ao_value_non_zero_idx(idx)
ao_grad_x(i,j) = ao_grad_block_x(idx)
ao_grad_y(i,j) = ao_grad_block_y(idx)
ao_grad_z(i,j) = ao_grad_block_z(idx)
ao_lapl(i,j) = ao_lapl_block(idx)
enddo
enddo
ao_elec = 1
SOFT_TOUCH ao_elec
END_PROVIDER
BEGIN_PROVIDER [ real, ao_value_transp, (elec_num_8,ao_num) ]
implicit none
BEGIN_DOC
! Values of the atomic orbitals
END_DOC
integer :: i,j
do i=1,ao_num
!DIR$ VECTOR ALIGNED
do j=1,elec_num
ao_value_transp(j,i) = ao_value(i,j)
enddo
enddo
END_PROVIDER

20
src/psi.irp.f
View File

@ -27,26 +27,6 @@ BEGIN_PROVIDER [ double precision, psi_value_inv2 ]
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_grad_x, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision, psi_grad_y, (elec_num_8) ]
&BEGIN_PROVIDER [ double precision, psi_grad_z, (elec_num_8) ]
implicit none
BEGIN_DOC
! Gradients of the wave function
END_DOC
integer :: j
!DIR$ VECTOR ALIGNED
!DIR$ LOOP COUNT (100)
do j=1,elec_num
psi_grad_x(j) = psi_grad_psi_inv_x(j)*psi_value
psi_grad_y(j) = psi_grad_psi_inv_y(j)*psi_value
psi_grad_z(j) = psi_grad_psi_inv_z(j)*psi_value
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_lapl, (elec_num_8) ]
implicit none
BEGIN_DOC