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Reading input file. BROKENgit add .!
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10
Makefile
10
Makefile
@ -1,10 +1,8 @@
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IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:200
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IRPF90 = irpf90 #-a -d
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#FC = gfortran
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FC = gfortran
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#FCFLAGS= -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
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FCFLAGS= -O2 -ffree-line-length-none -I .
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FC = ifort -g
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FCFLAGS= -O2 -xHost -I .
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NINJA = ninja
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NINJA = ninja
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AR = ar crs
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AR = ar
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RANLIB = ranlib
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RANLIB = ranlib
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SRC=
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SRC=
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5
OUT_GF0
Normal file
5
OUT_GF0
Normal file
@ -0,0 +1,5 @@
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0.17703281415941130
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0.17332587478375222
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0.51043161486617861
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The total Jastrow factor
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2.3650290467901534
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5
OUT_REF
Normal file
5
OUT_REF
Normal file
@ -0,0 +1,5 @@
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0.278125485678554
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0.308815718675770
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0.533040790952379
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The total Jastrow factor
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3.06479902202983
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, factor_een]
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BEGIN_DOC
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BEGIN_DOC
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! Electron-electron nucleus contribution to Jastrow factor
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! Electron-electron nucleus contribution to Jastrow factor
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END_DOC
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END_DOC
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integer :: i, j, alpha, p, k, l, lmax = 0
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integer :: i, j, alpha, p, k, l, lmax
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double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
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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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PROVIDE cord_vect
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factor_een = 0.0d0
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factor_een = 0.0d0
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@ -17,9 +17,9 @@ BEGIN_PROVIDER [double precision, factor_een]
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a2 = a * a
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a2 = a * a
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b2 = b * b
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b2 = b * b
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c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
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c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
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c_inv = 1.d0/c
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c_inv = 1.0d0 / c
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do p = 2, ncord
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do p = 2, ncord
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x = 1.d0
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x = 1.0d0
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do k = 0, p - 1
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do k = 0, p - 1
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if ( k /= 0 ) then
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if ( k /= 0 ) then
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lmax = p - k
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lmax = p - k
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@ -36,14 +36,15 @@ BEGIN_PROVIDER [double precision, factor_een]
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! Start from l=0 when p-k is even
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! Start from l=0 when p-k is even
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! Start from l=1 when p-k is odd
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! Start from l=1 when p-k is odd
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if (iand(p - k, 1) == 0) then
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if (iand(p - k, 1) == 0) then
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y = 1.d0
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y = 1.0d0
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z = 1.d0
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z = 1.0d0
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else
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else
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y = a
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y = a
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z = b
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z = b
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endif
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endif
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do l = iand(p - k, 1), lmax, 2
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do l = iand(p - k, 1), lmax, 2
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factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t
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! factor_een = factor_een + cord_vect(l, k, p, alpha) * (y + z) * t
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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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t = t * c_inv
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y = y * a2
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y = y * a2
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z = z * b2
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z = z * b2
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@ -46,17 +46,21 @@ BEGIN_PROVIDER [double precision, factor_ee]
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! Electron-electron contribution to Jastrow factor
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! Electron-electron contribution to Jastrow factor
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END_DOC
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END_DOC
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integer :: i, j, p
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integer :: i, j, p
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double precision :: pow_ser = 0.0d0
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double precision :: pow_ser, x
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factor_ee = 0.0d0
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factor_ee = 0.0d0
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pow_ser = 0.0d0
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do j = 1 , nelec
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do j = 1 , nelec
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do i = 1, nelec
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do i = 1, nelec
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x = rescale_ee(i, j)
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do p = 2, nbord
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do p = 2, nbord
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pow_ser = pow_ser + bord_vect(p) * rescale_ee(i, j) ** p
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x = x * rescale_ee(i, j)
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pow_ser = pow_ser + bord_vect(p) * x
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end do
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end do
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factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) &
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factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) &
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/ (1 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
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/ (1 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
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end do
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end do
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end do
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end do
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factor_ee = 0.5d0 * factor_ee
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factor_ee = 0.5d0 * factor_ee
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END_PROVIDER
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END_PROVIDER
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@ -3,6 +3,7 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
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BEGIN_DOC
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BEGIN_DOC
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! Complete jastrow factor
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! Complete jastrow factor
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END_DOC
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END_DOC
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print *, factor_ee
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print *, factor_ee
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print *, factor_en
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print *, factor_en
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print *, factor_een
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print *, factor_een
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@ -46,13 +46,17 @@ BEGIN_PROVIDER [double precision, factor_en]
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! Electron-nuclei contribution to Jastrow factor
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! Electron-nuclei contribution to Jastrow factor
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END_DOC
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END_DOC
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integer :: i, j, p
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integer :: i, j, p
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double precision :: pow_ser = 0.0d0
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double precision :: pow_ser, x
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factor_en = 0.0d0
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factor_en = 0.0d0
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pow_ser = 0.0d0
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do j = 1 , nnuc
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do j = 1 , nnuc
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do i = 1, nnuc
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do i = 1, nnuc
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x = rescale_en(i, j)
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do p = 2, naord
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do p = 2, naord
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pow_ser = pow_ser + aord_vect(p) * rescale_en(i, j) ** p
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x = x * rescale_en(i, j)
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pow_ser = pow_ser + aord_vect(p) * x
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end do
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end do
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factor_en = factor_en + aord_vect(1) * rescale_en(i, j) &
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factor_en = factor_en + aord_vect(1) * rescale_en(i, j) &
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/ (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser
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/ (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser
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84
orders.irp.f
84
orders.irp.f
@ -23,36 +23,64 @@ BEGIN_PROVIDER [integer, ncord]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, aord_vect, (naord)]
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BEGIN_PROVIDER [double precision, aord_vect, (naord)]
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&BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
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&BEGIN_PROVIDER [double precision, cord_vect, (ncord * ncord * ncord * nnuc)]
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implicit none
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implicit none
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PROVIDE naord
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PROVIDE nbord
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PROVIDE ncord
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BEGIN_DOC
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BEGIN_DOC
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! Vector of the `a' coefficients
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! Read Jastow coefficients from file (NEEDS OPTIMIZATION!)
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END_DOC
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END_DOC
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integer :: i
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character(len=*), parameter :: FILE_NAME = "orders_inp"
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PROVIDE seed
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integer :: i, fu, rc
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call random_number(aord_vect)
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double precision, dimension(naord + nbord + ncord * ncord * ncord * nnuc) :: allord_vect
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aord_vect = aord_vect*.1d-2
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FREE seed
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open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
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do i = 1, naord + nbord + ncord * ncord * ncord * nnuc
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read(fu, *) allord_vect(i)
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end do
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aord_vect = allord_vect(1:naord)
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bord_vect = allord_vect(naord + 1: naord + nbord)
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cord_vect = allord_vect(naord + nbord + 1:)
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close(fu)
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
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! BEGIN_PROVIDER [double precision, aord_vect, (naord)]
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implicit none
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! implicit none
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BEGIN_DOC
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! BEGIN_DOC
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! Vector of the `b' coefficients
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! ! Vector of the `a' coefficients
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END_DOC
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! END_DOC
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integer :: i
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! integer :: i
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PROVIDE seed
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! PROVIDE seed
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call random_number(bord_vect)
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! call random_number(aord_vect)
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bord_vect = bord_vect*.1d-6
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! aord_vect = aord_vect*.1d-2
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FREE seed
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! FREE seed
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END_PROVIDER
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! END_PROVIDER
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!
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BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
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! BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
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implicit none
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! implicit none
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BEGIN_DOC
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! BEGIN_DOC
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! Vector of the `c' coefficients
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! ! Vector of the `b' coefficients
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END_DOC
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! END_DOC
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PROVIDE seed
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! integer :: i
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call random_number(cord_vect)
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! PROVIDE seed
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cord_vect = cord_vect*.1d-4
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! call random_number(bord_vect)
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FREE seed
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! bord_vect = bord_vect*.1d-6
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END_PROVIDER
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! FREE seed
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! END_PROVIDER
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!
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! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
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! implicit none
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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*.1d-4
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! FREE seed
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! END_PROVIDER
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1260
orders_inp
Normal file
1260
orders_inp
Normal file
File diff suppressed because it is too large
Load Diff
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