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https://github.com/TREX-CoE/irpjast.git
synced 2024-08-25 14:41:48 +02:00
Fixed random bug
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parent
67f1d6c4f6
commit
1f8e639e0c
@ -5,6 +5,7 @@ BEGIN_PROVIDER [double precision, factor_een]
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax = 0
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double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
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PROVIDE cord_vect
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factor_een = 0.0d0
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do alpha = 1, nnuc
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@ -29,7 +30,7 @@ BEGIN_PROVIDER [double precision, factor_een]
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do l=1,rshift(p - k,1)
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t = t*c
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end do
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! We have suppressed this if from the following loop:
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! We have suppressed this from the following loop:
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! if ( iand(p - k - l, 1) == 0 ) then
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!
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! Start from l=0 when p-k is even
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@ -42,7 +43,6 @@ BEGIN_PROVIDER [double precision, factor_een]
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z = b
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endif
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do l = iand(p-k,1), lmax, 2
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! if (iand(p-k-l,1) == 0) then
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factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t
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t = t * c_inv
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y = y * a2
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@ -13,11 +13,13 @@ BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
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! Electron coordinates
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END_DOC
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integer :: i,j
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PROVIDE seed
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do j = 1 , 3
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do i = 1, nelec
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call random_number(elec_coord(i, j))
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enddo
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enddo
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FREE seed
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END_PROVIDER
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@ -13,11 +13,13 @@ BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
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! Nuclei coordinates
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END_DOC
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integer :: i, j
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PROVIDE seed
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do j = 1 , 3
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do i = 1, nnuc
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call random_number(nuc_coord(i, j))
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enddo
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enddo
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FREE seed
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END_PROVIDER
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12
orders.irp.f
12
orders.irp.f
@ -28,8 +28,10 @@ BEGIN_PROVIDER [double precision, aord_vect, (naord)]
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! Vector of the `a' coefficients
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END_DOC
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integer :: i
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PROVIDE seed
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call random_number(aord_vect)
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aord_vect = aord_vect*.1e-2
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aord_vect = aord_vect*.1d-2
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FREE seed
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END_PROVIDER
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BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
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@ -38,8 +40,10 @@ BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
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! Vector of the `b' coefficients
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END_DOC
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integer :: i
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PROVIDE seed
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call random_number(bord_vect)
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bord_vect = bord_vect*.1e-6
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bord_vect = bord_vect*.1d-6
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FREE seed
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END_PROVIDER
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BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
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@ -47,6 +51,8 @@ BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
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BEGIN_DOC
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! Vector of the `c' coefficients
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END_DOC
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PROVIDE seed
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call random_number(cord_vect)
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cord_vect = cord_vect*.1e-4
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cord_vect = cord_vect*.1d-4
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FREE seed
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END_PROVIDER
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