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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00
This commit is contained in:
Anthony Scemama 2018-01-13 18:15:12 +01:00
parent d31cca38df
commit 02161df6d0
3 changed files with 43 additions and 9 deletions

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@ -1 +1 @@
Integrals_Monoelec Integrals_Bielec
Integrals_Monoelec Integrals_Bielec Hartree_Fock

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@ -44,14 +44,12 @@ program print_integrals
do l=1,mo_tot_num
do k=1,mo_tot_num
do j=l,mo_tot_num
do i=k,mo_tot_num
if (i>=j) then
double precision :: get_mo_bielec_integral
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
if (dabs(integral) > mo_integrals_threshold) then
write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral
endif
end if
do i=max(j,k),mo_tot_num
double precision :: get_mo_bielec_integral
integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
if (dabs(integral) > mo_integrals_threshold) then
write (iunit,'(4(I6,X),E25.15)') i,j,k,l, integral
endif
enddo
enddo
enddo

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@ -5,8 +5,44 @@ program read_integrals
! - nuclear_mo
! - bielec_mo
END_DOC
integer :: iunit
integer :: getunitandopen
integer :: i,j,n
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
logical :: has
call ezfio_has_mo_basis_mo_tot_num(has)
if (.not.has) then
iunit = getunitandopen('nuclear_mo','r')
n=0
do
read (iunit,*,end=12) i
n = max(n,i)
enddo
12 continue
close(iunit)
call ezfio_set_mo_basis_mo_tot_num(n)
call ezfio_has_ao_basis_ao_num(has)
mo_label = "None"
if (has) then
call huckel_guess
else
call ezfio_set_ao_basis_ao_num(n)
double precision, allocatable :: X(:,:)
allocate (X(n,n))
X = 0.d0
do i=1,n
X(i,i) = 1.d0
enddo
call ezfio_set_mo_basis_mo_coef(X)
call save_mos
endif
endif
call run
end