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https://github.com/cp2k/cp2k.git
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removing some unsed dummy arguments
svn-origin-rev: 15224
This commit is contained in:
Samuel Andermatt
parent
bc5ae8e418
commit
ebf6ff1c26
1 changed files with 19 additions and 69 deletions
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@ -158,10 +158,9 @@ CONTAINS
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LOGICAL :: failure
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REAL(kind=dp) :: epsilon_norm_drho, &
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epsilon_rho, sx
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REAL(kind=dp), DIMENSION(:, :, :), POINTER :: dummy, e_0, e_ndrho, &
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e_ndrho_ndrho, e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho, &
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e_ndrho_rho_rho, e_rho, e_rho_rho, e_rho_rho_rho, norm_drho, rho, &
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rho_1_3
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REAL(kind=dp), DIMENSION(:, :, :), &
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POINTER :: dummy, e_0, e_ndrho, e_rho, &
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norm_drho, rho, rho_1_3
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TYPE(xc_derivative_type), POINTER :: deriv
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CALL timeset(routineN,handle)
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@ -194,13 +193,6 @@ CONTAINS
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e_0 => dummy
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e_rho => dummy
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e_ndrho => dummy
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e_rho_rho => dummy
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e_ndrho_rho => dummy
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e_ndrho_ndrho => dummy
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e_rho_rho_rho => dummy
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e_ndrho_rho_rho => dummy
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e_ndrho_ndrho_rho => dummy
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e_ndrho_ndrho_ndrho => dummy
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IF (grad_deriv>=0) THEN
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deriv => xc_dset_get_derivative(deriv_set,"",&
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@ -223,17 +215,12 @@ CONTAINS
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!$omp parallel default(none) &
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!$omp shared(rho, rho_1_3, norm_drho, e_0, e_rho) &
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!$omp shared(e_ndrho, e_rho_rho, e_ndrho_rho) &
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!$omp shared(e_ndrho_ndrho, e_rho_rho_rho) &
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!$omp shared(e_ndrho_rho_rho, e_ndrho_ndrho_rho) &
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!$omp shared(e_ndrho_ndrho_ndrho, grad_deriv, npoints) &
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!$omp shared(e_ndrho) &
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!$omp shared( grad_deriv, npoints) &
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!$omp shared(epsilon_rho, epsilon_norm_drho, sx, error)
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CALL xbeef_lda_calc(rho=rho, rho_1_3=rho_1_3, norm_drho=norm_drho,&
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e_0=e_0,e_rho=e_rho,e_ndrho=e_ndrho,e_rho_rho=e_rho_rho,&
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e_ndrho_rho=e_ndrho_rho, e_ndrho_ndrho=e_ndrho_ndrho, &
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e_rho_rho_rho=e_rho_rho_rho, e_ndrho_rho_rho=e_ndrho_rho_rho,&
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e_ndrho_ndrho_rho=e_ndrho_ndrho_rho,&
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e_ndrho_ndrho_ndrho=e_ndrho_ndrho_ndrho,grad_deriv=grad_deriv,&
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e_0=e_0,e_rho=e_rho,e_ndrho=e_ndrho,&
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grad_deriv=grad_deriv,&
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npoints=npoints,epsilon_rho=epsilon_rho,epsilon_norm_drho=epsilon_norm_drho,&
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sx=sx,error=error)
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!$omp end parallel
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@ -256,13 +243,6 @@ CONTAINS
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!> \param e_0 ...
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!> \param e_rho ...
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!> \param e_ndrho ...
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!> \param e_rho_rho ...
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!> \param e_ndrho_rho ...
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!> \param e_ndrho_ndrho ...
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!> \param e_rho_rho_rho ...
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!> \param e_ndrho_rho_rho ...
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!> \param e_ndrho_ndrho_rho ...
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!> \param e_ndrho_ndrho_ndrho ...
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!> \param grad_deriv degree of the derivative that should be evalated,
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!> if positive all the derivatives up to the given degree are evaluated,
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!> if negative only the given degree is calculated
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@ -277,13 +257,11 @@ CONTAINS
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!> \author rkoitz
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! *****************************************************************************
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SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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e_0,e_rho,e_ndrho,e_rho_rho,e_ndrho_rho,&
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e_ndrho_ndrho, e_rho_rho_rho, e_ndrho_rho_rho, e_ndrho_ndrho_rho,&
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e_ndrho_ndrho_ndrho,grad_deriv,npoints,epsilon_rho, epsilon_norm_drho,sx,error)
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e_0,e_rho,e_ndrho,&
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grad_deriv,npoints,epsilon_rho, epsilon_norm_drho,sx,error)
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INTEGER, INTENT(in) :: npoints, grad_deriv
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REAL(kind=dp), DIMENSION(1:npoints), INTENT(inout) :: &
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e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho_rho, e_rho_rho_rho, &
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e_ndrho_ndrho, e_ndrho_rho, e_rho_rho, e_ndrho, e_rho, e_0
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REAL(kind=dp), DIMENSION(1:npoints), &
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INTENT(inout) :: e_ndrho, e_rho, e_0
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REAL(kind=dp), DIMENSION(1:npoints), &
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INTENT(in) :: norm_drho, rho_1_3, rho
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REAL(kind=dp), INTENT(in) :: epsilon_rho, &
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@ -400,9 +378,8 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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REAL(kind=dp) :: epsilon_drho, epsilon_rho, sx
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REAL(kind=dp), DIMENSION(:, :, :), &
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POINTER :: dummy, e_0
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TYPE(cp_3d_r_p_type), DIMENSION(2) :: e_ndrho, e_ndrho_ndrho, &
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e_ndrho_ndrho_ndrho, e_ndrho_ndrho_rho, e_ndrho_rho, e_ndrho_rho_rho, &
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e_rho, e_rho_rho, e_rho_rho_rho, norm_drho, rho, rho_1_3
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TYPE(cp_3d_r_p_type), DIMENSION(2) :: e_ndrho, e_rho, norm_drho, &
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rho, rho_1_3
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TYPE(xc_derivative_type), POINTER :: deriv
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CALL timeset(routineN,handle)
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@ -441,13 +418,6 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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DO i=1,2
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e_rho(i)%array => dummy
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e_ndrho(i)%array => dummy
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e_rho_rho(i)%array => dummy
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e_ndrho_rho(i)%array => dummy
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e_ndrho_ndrho(i)%array => dummy
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e_rho_rho_rho(i)%array => dummy
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e_ndrho_rho_rho(i)%array => dummy
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e_ndrho_ndrho_rho(i)%array => dummy
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e_ndrho_ndrho_ndrho(i)%array => dummy
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END DO
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IF (grad_deriv>=0) THEN
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@ -479,10 +449,8 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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!$omp parallel default(none) &
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!$omp shared(rho, ispin, rho_1_3, norm_drho, e_0) &
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!$omp shared(e_rho, e_ndrho, e_rho_rho, e_ndrho_rho) &
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!$omp shared(e_ndrho_ndrho, e_rho_rho_rho) &
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!$omp shared(e_ndrho_rho_rho, e_ndrho_ndrho_rho) &
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!$omp shared(e_ndrho_ndrho_ndrho, grad_deriv, npoints) &
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!$omp shared(e_rho, e_ndrho) &
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!$omp shared(grad_deriv, npoints) &
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!$omp shared(epsilon_rho, epsilon_drho, sx, error)
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CALL xbeef_lsd_calc(&
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@ -492,13 +460,6 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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e_0=e_0,&
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e_rho_spin=e_rho(ispin)%array,&
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e_ndrho_spin=e_ndrho(ispin)%array,&
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e_rho_rho_spin=e_rho_rho(ispin)%array,&
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e_ndrho_rho_spin=e_ndrho_rho(ispin)%array,&
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e_ndrho_ndrho_spin=e_ndrho_ndrho(ispin)%array,&
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e_rho_rho_rho_spin=e_rho_rho_rho(ispin)%array,&
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e_ndrho_rho_rho_spin=e_ndrho_rho_rho(ispin)%array,&
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e_ndrho_ndrho_rho_spin=e_ndrho_ndrho_rho(ispin)%array,&
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e_ndrho_ndrho_ndrho_spin=e_ndrho_ndrho_ndrho(ispin)%array,&
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grad_deriv=grad_deriv, npoints=npoints,&
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epsilon_rho=epsilon_rho, epsilon_drho=epsilon_drho,&
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sx=sx,&
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@ -527,13 +488,6 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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!> \param e_rho_spin e_*_spin: derivative of the functional wrt. to the variables
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!> named where the * is. Everything wrt. to the spin of the arguments.
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!> \param e_ndrho_spin ...
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!> \param e_rho_rho_spin ...
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!> \param e_ndrho_rho_spin ...
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!> \param e_ndrho_ndrho_spin ...
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!> \param e_rho_rho_rho_spin ...
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!> \param e_ndrho_rho_rho_spin ...
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!> \param e_ndrho_ndrho_rho_spin ...
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!> \param e_ndrho_ndrho_ndrho_spin ...
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!> \param grad_deriv ...
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!> \param npoints ...
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!> \param epsilon_rho ...
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@ -546,17 +500,13 @@ SUBROUTINE xbeef_lda_calc(rho, rho_1_3, norm_drho,&
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!> \author rkoitz
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! *****************************************************************************
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SUBROUTINE xbeef_lsd_calc(rho_spin, rho_1_3_spin, norm_drho_spin,e_0,&
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e_rho_spin,e_ndrho_spin,e_rho_rho_spin,e_ndrho_rho_spin,&
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e_ndrho_ndrho_spin, e_rho_rho_rho_spin, e_ndrho_rho_rho_spin,&
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e_ndrho_ndrho_rho_spin,&
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e_ndrho_ndrho_ndrho_spin,grad_deriv,npoints,epsilon_rho, epsilon_drho,sx,&
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e_rho_spin,e_ndrho_spin,&
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grad_deriv,npoints,epsilon_rho, epsilon_drho,sx,&
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error)
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REAL(kind=dp), DIMENSION(*), INTENT(in) :: rho_spin, rho_1_3_spin, &
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norm_drho_spin
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REAL(kind=dp), DIMENSION(*), INTENT(inout) :: e_0, e_rho_spin, &
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e_ndrho_spin, e_rho_rho_spin, e_ndrho_rho_spin, e_ndrho_ndrho_spin, &
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e_rho_rho_rho_spin, e_ndrho_rho_rho_spin, e_ndrho_ndrho_rho_spin, &
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e_ndrho_ndrho_ndrho_spin
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REAL(kind=dp), DIMENSION(*), &
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INTENT(inout) :: e_0, e_rho_spin, e_ndrho_spin
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INTEGER, INTENT(in) :: grad_deriv, npoints
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REAL(kind=dp), INTENT(in) :: epsilon_rho, epsilon_drho, sx
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TYPE(cp_error_type), INTENT(inout) :: error
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