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Fixed random bug

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This commit is contained in:
Anthony Scemama 2020-12-02 15:32:08 +01:00
parent 67f1d6c4f6
commit 1f8e639e0c
5 changed files with 19 additions and 9 deletions
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12
el_nuc_el.irp.f
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@ -5,6 +5,7 @@ BEGIN_PROVIDER [double precision, factor_een]
END_DOC END_DOC
integer :: i, j, alpha, p, k, l, lmax = 0 integer :: i, j, alpha, p, k, l, lmax = 0
double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0 double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
PROVIDE cord_vect
factor_een = 0.0d0 factor_een = 0.0d0
do alpha = 1, nnuc do alpha = 1, nnuc
@ -29,7 +30,7 @@ BEGIN_PROVIDER [double precision, factor_een]
do l=1,rshift(p - k,1) do l=1,rshift(p - k,1)
t = t*c t = t*c
end do end do
! We have suppressed this if from the following loop: ! We have suppressed this from the following loop:
! if ( iand(p - k - l, 1) == 0 ) then ! if ( iand(p - k - l, 1) == 0 ) then
! !
! Start from l=0 when p-k is even ! Start from l=0 when p-k is even
@ -42,11 +43,10 @@ BEGIN_PROVIDER [double precision, factor_een]
z = b z = b
endif endif
do l = iand(p-k,1), lmax, 2 do l = iand(p-k,1), lmax, 2
! if (iand(p-k-l,1) == 0) then factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t
factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t t = t * c_inv
t = t * c_inv y = y * a2
y = y * a2 z = z * b2
z = z * b2
end do end do
x = x * u x = x * u
end do end do

2
electrons.irp.f
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@ -13,11 +13,13 @@ BEGIN_PROVIDER [ double precision, elec_coord, (nelec, 3) ]
! Electron coordinates ! Electron coordinates
END_DOC END_DOC
integer :: i,j integer :: i,j
PROVIDE seed
do j = 1 , 3 do j = 1 , 3
do i = 1, nelec do i = 1, nelec
call random_number(elec_coord(i, j)) call random_number(elec_coord(i, j))
enddo enddo
enddo enddo
FREE seed
END_PROVIDER END_PROVIDER

BIN
jastrow
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Binary file not shown.

2
nuclei.irp.f
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@ -13,11 +13,13 @@ BEGIN_PROVIDER [ double precision, nuc_coord, (nnuc, 3) ]
! Nuclei coordinates ! Nuclei coordinates
END_DOC END_DOC
integer :: i, j integer :: i, j
PROVIDE seed
do j = 1 , 3 do j = 1 , 3
do i = 1, nnuc do i = 1, nnuc
call random_number(nuc_coord(i, j)) call random_number(nuc_coord(i, j))
enddo enddo
enddo enddo
FREE seed
END_PROVIDER END_PROVIDER

12
orders.irp.f
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@ -28,8 +28,10 @@ BEGIN_PROVIDER [double precision, aord_vect, (naord)]
! Vector of the `a' coefficients ! Vector of the `a' coefficients
END_DOC END_DOC
integer :: i integer :: i
PROVIDE seed
call random_number(aord_vect) call random_number(aord_vect)
aord_vect = aord_vect*.1e-2 aord_vect = aord_vect*.1d-2
FREE seed
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, bord_vect, (nbord)] BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
@ -38,8 +40,10 @@ BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
! Vector of the `b' coefficients ! Vector of the `b' coefficients
END_DOC END_DOC
integer :: i integer :: i
PROVIDE seed
call random_number(bord_vect) call random_number(bord_vect)
bord_vect = bord_vect*.1e-6 bord_vect = bord_vect*.1d-6
FREE seed
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)] BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
@ -47,6 +51,8 @@ BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
BEGIN_DOC BEGIN_DOC
! Vector of the `c' coefficients ! Vector of the `c' coefficients
END_DOC END_DOC
PROVIDE seed
call random_number(cord_vect) call random_number(cord_vect)
cord_vect = cord_vect*.1e-4 cord_vect = cord_vect*.1d-4
FREE seed
END_PROVIDER END_PROVIDER