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Fixed orders

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This commit is contained in:
Anthony Scemama 2020-12-04 16:14:56 +01:00
parent fac1c40693
commit 45987d8699
5 changed files with 10 additions and 16 deletions
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2
Makefile
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@ -2,7 +2,7 @@ IRPF90 = irpf90 #-a -d
FC = gfortran FC = gfortran
FCFLAGS= -O2 -ffree-line-length-none -I . FCFLAGS= -O2 -ffree-line-length-none -I .
NINJA = ninja NINJA = ninja
AR = ar AR = ar crs
RANLIB = ranlib RANLIB = ranlib
SRC= SRC=

6
el_nuc_el.irp.f
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@ -45,9 +45,9 @@ 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
cidx = 1 + l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * (p - 1) + & ! cidx = 1 + l + (ncord + 1) * k + (ncord + 1) * (ncord + 1) * (p - 1) + &
(ncord + 1) * (ncord + 1) * ncord * (alpha - 1) ! (ncord + 1) * (ncord + 1) * ncord * (alpha - 1)
factor_een = factor_een + cord_vect(cidx) * (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

BIN
jastrow
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Binary file not shown.

4
nuclei.irp.f
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@ -13,13 +13,11 @@ 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)) nuc_coord(i, j) = dble(i)
enddo enddo
enddo enddo
FREE seed
END_PROVIDER END_PROVIDER

14
orders.irp.f
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@ -24,7 +24,7 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, aord_vect, (naord)] BEGIN_PROVIDER [double precision, aord_vect, (naord)]
&BEGIN_PROVIDER [double precision, bord_vect, (nbord)] &BEGIN_PROVIDER [double precision, bord_vect, (nbord)]
&BEGIN_PROVIDER [double precision, cord_vect, ((ncord + 1) * (ncord + 1) * ncord * nnuc)] &BEGIN_PROVIDER [double precision, cord_vect, (0:ncord , 0:ncord , ncord , nnuc)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Read Jastow coefficients from file (NEEDS OPTIMIZATION!) ! Read Jastow coefficients from file (NEEDS OPTIMIZATION!)
@ -34,19 +34,15 @@ PROVIDE nbord
PROVIDE ncord PROVIDE ncord
character(len=*), parameter :: FILE_NAME = "orders_inp" character(len=*), parameter :: FILE_NAME = "orders_inp"
integer :: i, fu, rc, maxord integer :: i, fu, rc, maxord
double precision, dimension((ncord + 1) * (ncord + 1) * ncord * nnuc + naord + nbord) :: allord_vect double precision, dimension((ncord + 1) * (ncord + 1) * ncord * nnuc) :: allord_vect
maxord = (ncord + 1) * (ncord + 1) * ncord * nnuc + naord + nbord maxord = (ncord + 1) * (ncord + 1) * ncord * nnuc + naord + nbord
open(action='read', file=FILE_NAME, iostat=rc, newunit=fu) open(action='read', file=FILE_NAME, iostat=rc, newunit=fu)
do i = 1, maxord read(fu, *) aord_vect
read(fu, *) allord_vect(i) read(fu, *) bord_vect
end do read(fu, *) cord_vect
aord_vect = allord_vect(1:naord)
bord_vect = allord_vect(naord + 1: naord + nbord)
cord_vect = allord_vect(naord + nbord + 1:)
close(fu) close(fu)