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Reading input file. BROKENgit add .!

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Panadestein 2020-12-04 01:05:07 +01:00
parent bcd9d7491a
commit bcef333c60
10 changed files with 1360 additions and 54 deletions
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10
Makefile
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@ -1,10 +1,8 @@
IRPF90 = ~/irpf90/bin/irpf90 --codelet factor_een:200
#FC = gfortran
#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
FC = ifort -g
FCFLAGS= -O2 -xHost -I .
IRPF90 = irpf90 #-a -d
FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja
AR = ar crs
AR = ar
RANLIB = ranlib
SRC=

5
OUT_GF0 Normal file
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@ -0,0 +1,5 @@
0.17703281415941130
0.17332587478375222
0.51043161486617861
The total Jastrow factor
2.3650290467901534

5
OUT_REF Normal file
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@ -0,0 +1,5 @@
0.278125485678554
0.308815718675770
0.533040790952379
The total Jastrow factor
3.06479902202983

27
el_nuc_el.irp.f
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@ -3,7 +3,7 @@ BEGIN_PROVIDER [double precision, factor_een]
BEGIN_DOC
! Electron-electron nucleus contribution to Jastrow factor
END_DOC
integer :: i, j, alpha, p, k, l, lmax = 0
integer :: i, j, alpha, p, k, l, lmax
double precision :: x, y, z, t, c_inv, u, a, b, a2, b2, c, t0
PROVIDE cord_vect
factor_een = 0.0d0
@ -12,14 +12,14 @@ BEGIN_PROVIDER [double precision, factor_een]
do j = 1, nelec
b = rescale_een_n(j, alpha)
do i = 1, nelec
u = rescale_een_e(i,j)
u = rescale_een_e(i, j)
a = rescale_een_n(i, alpha)
a2 = a*a
b2 = b*b
a2 = a * a
b2 = b * b
c = rescale_een_n(i, alpha) * rescale_een_n(j, alpha)
c_inv = 1.d0/c
c_inv = 1.0d0 / c
do p = 2, ncord
x = 1.d0
x = 1.0d0
do k = 0, p - 1
if ( k /= 0 ) then
lmax = p - k
@ -27,23 +27,24 @@ BEGIN_PROVIDER [double precision, factor_een]
lmax = p - k - 2
end if
t = x
do l=1,rshift(p - k,1)
t = t*c
do l = 1, rshift(p - k, 1)
t = t * c
end do
! We have suppressed this from the following loop:
! if ( iand(p - k - l, 1) == 0 ) then
!
! Start from l=0 when p-k is even
! Start from l=1 when p-k is odd
if (iand(p-k,1) == 0) then
y = 1.d0
z = 1.d0
if (iand(p - k, 1) == 0) then
y = 1.0d0
z = 1.0d0
else
y = a
z = b
endif
do l = iand(p-k,1), lmax, 2
factor_een = factor_een + cord_vect(l, k, p, alpha) * (y+z) * t
do l = iand(p - k, 1), lmax, 2
! 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
y = y * a2
z = z * b2

8
electrons.irp.f
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@ -46,17 +46,21 @@ BEGIN_PROVIDER [double precision, factor_ee]
! Electron-electron contribution to Jastrow factor
END_DOC
integer :: i, j, p
double precision :: pow_ser = 0.0d0
double precision :: pow_ser, x
factor_ee = 0.0d0
pow_ser = 0.0d0
do j = 1 , nelec
do i = 1, nelec
x = rescale_ee(i, j)
do p = 2, nbord
pow_ser = pow_ser + bord_vect(p) * rescale_ee(i, j) ** p
x = x * rescale_ee(i, j)
pow_ser = pow_ser + bord_vect(p) * x
end do
factor_ee = factor_ee + bord_vect(1) * rescale_ee(i, j) &
/ (1 + bord_vect(2) * rescale_ee(i, j)) + pow_ser
end do
end do
factor_ee = 0.5d0 * factor_ee
END_PROVIDER

BIN
jastrow
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Binary file not shown.

1
jastrow_provider.irp.f
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@ -3,6 +3,7 @@ BEGIN_PROVIDER [ double precision, jastrow_full ]
BEGIN_DOC
! Complete jastrow factor
END_DOC
print *, factor_ee
print *, factor_en
print *, factor_een

8
nuclei.irp.f
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@ -46,13 +46,17 @@ BEGIN_PROVIDER [double precision, factor_en]
! Electron-nuclei contribution to Jastrow factor
END_DOC
integer :: i, j, p
double precision :: pow_ser = 0.0d0
double precision :: pow_ser, x
factor_en = 0.0d0
pow_ser = 0.0d0
do j = 1 , nnuc
do i = 1, nnuc
x = rescale_en(i, j)
do p = 2, naord
pow_ser = pow_ser + aord_vect(p) * rescale_en(i, j) ** p
x = x * rescale_en(i, j)
pow_ser = pow_ser + aord_vect(p) * x
end do
factor_en = factor_en + aord_vect(1) * rescale_en(i, j) &
/ (1 + aord_vect(2) * rescale_en(i, j)) + pow_ser

90
orders.irp.f
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@ -23,36 +23,64 @@ BEGIN_PROVIDER [integer, ncord]
END_PROVIDER
BEGIN_PROVIDER [double precision, aord_vect, (naord)]
implicit none
BEGIN_DOC
! Vector of the `a' coefficients
END_DOC
integer :: i
PROVIDE seed
call random_number(aord_vect)
aord_vect = aord_vect*.1d-2
FREE seed
&BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
&BEGIN_PROVIDER [double precision, cord_vect, (ncord * ncord * ncord * nnuc)]
implicit none
PROVIDE naord
PROVIDE nbord
PROVIDE ncord
BEGIN_DOC
! Read Jastow coefficients from file (NEEDS OPTIMIZATION!)
END_DOC
character(len=*), parameter :: FILE_NAME = "orders_inp"
integer :: i, fu, rc
double precision, dimension(naord + nbord + ncord * ncord * ncord * nnuc) :: allord_vect
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
do i = 1, naord + nbord + ncord * ncord * ncord * nnuc
read(fu, *) allord_vect(i)
end do
aord_vect = allord_vect(1:naord)
bord_vect = allord_vect(naord + 1: naord + nbord)
cord_vect = allord_vect(naord + nbord + 1:)
close(fu)
END_PROVIDER
BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
implicit none
BEGIN_DOC
! Vector of the `b' coefficients
END_DOC
integer :: i
PROVIDE seed
call random_number(bord_vect)
bord_vect = bord_vect*.1d-6
FREE seed
END_PROVIDER
BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
implicit none
BEGIN_DOC
! Vector of the `c' coefficients
END_DOC
PROVIDE seed
call random_number(cord_vect)
cord_vect = cord_vect*.1d-4
FREE seed
END_PROVIDER
! BEGIN_PROVIDER [double precision, aord_vect, (naord)]
! implicit none
! BEGIN_DOC
! ! Vector of the `a' coefficients
! END_DOC
! integer :: i
! PROVIDE seed
! call random_number(aord_vect)
! aord_vect = aord_vect*.1d-2
! FREE seed
! END_PROVIDER
!
! BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
! implicit none
! BEGIN_DOC
! ! Vector of the `b' coefficients
! END_DOC
! integer :: i
! PROVIDE seed
! call random_number(bord_vect)
! bord_vect = bord_vect*.1d-6
! FREE seed
! END_PROVIDER
!
! BEGIN_PROVIDER [double precision, cord_vect, (0:ncord,0:ncord,ncord,nnuc)]
! implicit none
! BEGIN_DOC
! ! Vector of the `c' coefficients
! END_DOC
! PROVIDE seed
! call random_number(cord_vect)
! cord_vect = cord_vect*.1d-4
! FREE seed
! END_PROVIDER

1260
orders_inp Normal file
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