mirror of
https://github.com/TREX-CoE/irpjast.git
synced 2024-11-03 20:54:10 +01:00
Minor changes
This commit is contained in:
parent
4753d9a142
commit
8c5cfe0bbe
4
Makefile
4
Makefile
@ -1,5 +1,5 @@
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IRPF90 = irpf90 --codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
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FC = ifort -xHost -g -mkl=sequential
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IRPF90 = irpf90 #--codelet=factor_een_blas:2 #-s nelec:10 -s nnuc:2 -s ncord:5 #-a -d
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FC = ifort -xHost -g -mkl=parallel
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FCFLAGS= -O2 -ffree-line-length-none -I .
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NINJA = ninja
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AR = ar
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@ -40,9 +40,8 @@ END_PROVIDER
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END_DOC
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integer :: i, j, a, p, k, l, lmax, m, n, ii
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double precision :: accu
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double precision,dimension(:),allocatable :: cn
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allocate(cn(nnuc))
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double precision :: accu, cn
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! double precision,dimension(:),allocatable :: cn
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factor_een_blas = 0.0d0
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factor_een_deriv_e_blas(1:nelec,1:4) = 0.0d0
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@ -55,27 +54,28 @@ END_PROVIDER
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m = lkpm_of_cindex(4,n)
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do a = 1, nnuc
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cn(a) = cord_vect_full(n, a)
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enddo
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cn = cord_vect_full(n, a)
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if (cn == 0.d0) cycle
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do a = 1, nnuc
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accu = 0.d0
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
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dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
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dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
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tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
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) * cn(a)
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enddo
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enddo
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do j=1,nelec
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accu = accu + rescale_een_n(j,a,m) * tmp_c(j,a,m+l,k)
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enddo
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factor_een_blas = factor_een_blas + accu * cn
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do ii=1,4
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do j=1,nelec
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factor_een_deriv_e_blas(j,ii) = factor_een_deriv_e_blas(j,ii) + (&
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tmp_c(j,a,m,k) * rescale_een_n_deriv_e(j,ii,a,m+l) + &
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dtmp_c(j,ii,a,m,k) * rescale_een_n(j,a,m+l) + &
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dtmp_c(j,ii,a,m+l,k) * rescale_een_n(j,a,m) + &
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tmp_c(j,a,m+l,k)*rescale_een_n_deriv_e(j,ii,a,m) &
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) * cn
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enddo
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enddo
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cn = cn+cn
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do j=1,nelec
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factor_een_deriv_e_blas(j,4) = factor_een_deriv_e_blas(j,4) + (&
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dtmp_c(j,1,a,m ,k) * rescale_een_n_deriv_e(j,1,a,m+l) + &
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dtmp_c(j,2,a,m ,k) * rescale_een_n_deriv_e(j,2,a,m+l) + &
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@ -83,10 +83,8 @@ END_PROVIDER
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dtmp_c(j,1,a,m+l,k) * rescale_een_n_deriv_e(j,1,a,m ) + &
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dtmp_c(j,2,a,m+l,k) * rescale_een_n_deriv_e(j,2,a,m ) + &
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dtmp_c(j,3,a,m+l,k) * rescale_een_n_deriv_e(j,3,a,m ) &
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)*cn(a)*2.d0
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)*cn
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enddo
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factor_een_blas = factor_een_blas + accu * cn(a)
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enddo
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enddo
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990
elec_coord.txt
990
elec_coord.txt
@ -8,3 +8,993 @@
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|
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|
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|
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|
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|
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||||
@ -12,7 +12,7 @@ BEGIN_PROVIDER [ integer, nelec_up ]
|
||||
BEGIN_DOC
|
||||
! Number of alpha and beta electrons
|
||||
END_DOC
|
||||
nelec_up = 5
|
||||
nelec_up = nelec/2
|
||||
END_PROVIDER
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||||
|
||||
|
||||
|
||||
200
geometry.txt
200
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0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
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||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
|
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
|
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
|
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0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
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0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
0.000000 0.000000 0.000000
|
||||
0.000000 0.000000 2.059801
|
||||
|
||||
@ -4,7 +4,8 @@ BEGIN_PROVIDER [ integer, nnuc ]
|
||||
! Number of nuclei
|
||||
END_DOC
|
||||
!nnuc = 2
|
||||
read(*,*)nnuc
|
||||
! read(*,*)nnuc
|
||||
nnuc = nelec/5
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user