mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 14:12:24 +02:00
227 lines
7.5 KiB
Fortran
227 lines
7.5 KiB
Fortran
program print_integrals
|
|
call run
|
|
end
|
|
|
|
subroutine run
|
|
use map_module
|
|
implicit none
|
|
|
|
integer :: iunit
|
|
integer :: getunitandopen
|
|
|
|
integer ::i,j,k,l
|
|
double precision :: integral
|
|
double precision, allocatable :: A(:,:), B(:,:)
|
|
double precision :: tmp_re, tmp_im
|
|
|
|
integer :: n_integrals_1, n_integrals_2
|
|
integer(key_kind), allocatable :: buffer_i_1(:), buffer_i_2(:)
|
|
real(integral_kind), allocatable :: buffer_values_1(:), buffer_values_2(:)
|
|
logical :: use_map1
|
|
integer(key_kind) :: idx_tmp
|
|
double precision :: sign
|
|
|
|
|
|
|
|
provide ao_two_e_integrals_in_map
|
|
allocate (A(ao_num,ao_num), B(ao_num,ao_num) )
|
|
|
|
A(1,1) = huge(1.d0)
|
|
iunit = getunitandopen('E.qp','r')
|
|
read (iunit,*,end=9) A(1,1)
|
|
9 continue
|
|
close(iunit)
|
|
if (A(1,1) /= huge(1.d0)) then
|
|
! call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
|
|
! call ezfio_set_nuclei_io_nuclear_repulsion("Read")
|
|
print*, nuclear_repulsion,A(1,1)
|
|
endif
|
|
|
|
A = 0.d0
|
|
B = 0.d0
|
|
! iunit = getunitandopen('T.qp','r')
|
|
! do
|
|
! read (iunit,*,end=10) i,j, tmp_re, tmp_im
|
|
! A(i,j) = tmp_re
|
|
! B(i,j) = tmp_im
|
|
! print*,ao_kinetic_integrals(i,j),A(i,j)
|
|
! print*,ao_kinetic_integrals_imag(i,j),B(i,j)
|
|
! if (i.ne.j) then
|
|
! A(j,i) = tmp_re
|
|
! B(j,i) = -tmp_im
|
|
! print*,ao_kinetic_integrals(j,i),A(j,i)
|
|
! print*,ao_kinetic_integrals_imag(j,i),B(j,i)
|
|
! endif
|
|
! enddo
|
|
! 10 continue
|
|
! close(iunit)
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_imag(B(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read")
|
|
|
|
A = 0.d0
|
|
B = 0.d0
|
|
! iunit = getunitandopen('S.qp','r')
|
|
! do
|
|
! read (iunit,*,end=11) i,j, tmp_re, tmp_im
|
|
! A(i,j) = tmp_re
|
|
! B(i,j) = tmp_im
|
|
! print*,real(ao_overlap_complex(i,j)),A(i,j)
|
|
! print*,imag(ao_overlap_complex(i,j)),B(i,j)
|
|
! print*,ao_overlap_imag(i,j),B(i,j)
|
|
! if (i.ne.j) then
|
|
! A(j,i) = tmp_re
|
|
! B(j,i) = -tmp_im
|
|
! print*,real(ao_overlap_complex(j,i)),A(j,i)
|
|
! print*,imag(ao_overlap_complex(j,i)),B(j,i)
|
|
! print*,ao_overlap_imag(j,i),B(j,i)
|
|
! endif
|
|
! enddo
|
|
! 11 continue
|
|
! close(iunit)
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_overlap_imag(B(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read")
|
|
|
|
A = 0.d0
|
|
B = 0.d0
|
|
! iunit = getunitandopen('P.qp','r')
|
|
! do
|
|
! read (iunit,*,end=14) i,j, tmp_re, tmp_im
|
|
! A(i,j) = tmp_re
|
|
! B(i,j) = tmp_im
|
|
! print*,ao_pseudo_integrals(i,j),A(i,j)
|
|
! print*,ao_pseudo_integrals_imag(i,j),B(i,j)
|
|
! ! print*,real(ao_integrals_pseudo(i,j)),A(i,j)
|
|
! ! print*,imag(ao_integrals_pseudo(i,j)),B(i,j)
|
|
! if (i.ne.j) then
|
|
! A(j,i) = tmp_re
|
|
! B(j,i) = -tmp_im
|
|
! print*,ao_pseudo_integrals(j,i),A(j,i)
|
|
! print*,ao_pseudo_integrals_imag(j,i),B(j,i)
|
|
! ! print*,real(ao_integrals_pseudo(j,i)),A(j,i)
|
|
! ! print*,imag(ao_integrals_pseudo(j,i)),B(j,i)
|
|
! endif
|
|
! enddo
|
|
! 14 continue
|
|
! close(iunit)
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A(1:ao_num,1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_imag(B(1:ao_num,1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read")
|
|
|
|
A = 0.d0
|
|
B = 0.d0
|
|
! iunit = getunitandopen('V.qp','r')
|
|
! do
|
|
! read (iunit,*,end=12) i,j, tmp_re, tmp_im
|
|
! A(i,j) = tmp_re
|
|
! B(i,j) = tmp_im
|
|
! print*,ao_integrals_n_e(i,j),A(i,j)
|
|
! print*,ao_integrals_n_e_imag(i,j),B(i,j)
|
|
! if (i.ne.j) then
|
|
! A(j,i) = tmp_re
|
|
! B(j,i) = -tmp_im
|
|
! print*,ao_integrals_n_e(j,i),A(j,i)
|
|
! print*,ao_integrals_n_e_imag(j,i),B(j,i)
|
|
! endif
|
|
! enddo
|
|
! 12 continue
|
|
! close(iunit)
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num))
|
|
! call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
|
|
complex*16 :: int2e_tmp1,int2e_tmp2,get_ao_two_e_integral_complex_simple,get_ao_two_e_integral_complex, tmp_cmplx
|
|
double precision :: tmp3,tmp4,tmp5,tmp6
|
|
double precision :: thr0
|
|
thr0 = 1.d-10
|
|
allocate(buffer_i_1(ao_num**3), buffer_values_1(ao_num**3))
|
|
allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3))
|
|
iunit = getunitandopen('W.qp','r')
|
|
n_integrals_1=0
|
|
n_integrals_2=0
|
|
buffer_values_1 = 0.d0
|
|
buffer_values_2 = 0.d0
|
|
do
|
|
read (iunit,*,end=13) i,j,k,l, tmp_re, tmp_im
|
|
tmp_cmplx = dcmplx(tmp_re,tmp_im)
|
|
int2e_tmp1 = get_ao_two_e_integral_complex_simple(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
|
|
int2e_tmp2 = get_ao_two_e_integral_complex(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
|
|
! print'(4(I4),3(E15.7))',i,j,k,l,tmp_re,real(int2e_tmp1),real(int2e_tmp2)
|
|
! print'(4(I4),3(E15.7))',i,j,k,l,tmp_im,imag(int2e_tmp1),imag(int2e_tmp2)
|
|
call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
|
|
! print*,use_map1,idx_tmp,sign
|
|
call map_get(ao_integrals_map,idx_tmp,tmp3)
|
|
call map_get(ao_integrals_map_2,idx_tmp,tmp4)
|
|
call map_get(ao_integrals_map,idx_tmp+1,tmp5)
|
|
call map_get(ao_integrals_map_2,idx_tmp+1,tmp6)
|
|
! print*,tmp3,tmp4
|
|
! print*,tmp5,tmp6
|
|
if (cdabs(tmp_cmplx-int2e_tmp1).gt.thr0) then
|
|
print'(4(I4),4(E15.7))',i,j,k,l,tmp_cmplx,int2e_tmp1
|
|
endif
|
|
integer :: ii
|
|
ii = l-ao_integrals_cache_min
|
|
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
|
|
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
|
|
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
|
|
! print*,'cache(pbc)=', ao_integrals_cache_complex(ii)
|
|
! print*,'cache(old)=', ao_integrals_cache(ii)
|
|
! print*
|
|
! if (use_map1) then
|
|
! n_integrals_1 += 1
|
|
! buffer_i_1(n_integrals_1-1)=idx_tmp
|
|
! buffer_values_1(n_integrals_1-1)=tmp_re
|
|
! if (sign.ne.0.d0) then
|
|
! n_integrals_1 += 1
|
|
! buffer_i_1(n_integrals_2)=idx_tmp+1
|
|
! buffer_values_1(n_integrals_1)=tmp_im*sign
|
|
! endif
|
|
! if (n_integrals_1 >= size(buffer_i_1)-1) then
|
|
!! call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
|
|
! n_integrals_1 = 0
|
|
! endif
|
|
! else
|
|
! n_integrals_2 += 1
|
|
! buffer_i_2(n_integrals_2-1)=idx_tmp
|
|
! buffer_values_2(n_integrals_2-1)=tmp_re
|
|
! if (sign.ne.0.d0) then
|
|
! n_integrals_2 += 1
|
|
! buffer_i_2(n_integrals_2)=idx_tmp+1
|
|
! buffer_values_2(n_integrals_2)=tmp_im*sign
|
|
! endif
|
|
! if (n_integrals_2 >= size(buffer_i_2)-1) then
|
|
!! call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
|
|
! n_integrals_2 = 0
|
|
! endif
|
|
! endif
|
|
enddo
|
|
13 continue
|
|
close(iunit)
|
|
|
|
! if (n_integrals_1 > 0) then
|
|
!! call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
|
|
! endif
|
|
! if (n_integrals_2 > 0) then
|
|
!! call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
|
|
! endif
|
|
!
|
|
! call map_sort(ao_integrals_map)
|
|
! call map_unique(ao_integrals_map)
|
|
! call map_sort(ao_integrals_map_2)
|
|
! call map_unique(ao_integrals_map_2)
|
|
!
|
|
! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map)
|
|
! call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2)
|
|
! call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read'
|
|
print*,'map1'
|
|
do i=0,ao_integrals_map%map_size
|
|
print*,i,ao_integrals_map%map(i)%value(:)
|
|
print*,i,ao_integrals_map%map(i)%key(:)
|
|
enddo
|
|
print*,'map2'
|
|
do i=0,ao_integrals_map_2%map_size
|
|
print*,i,ao_integrals_map_2%map(i)%value(:)
|
|
print*,i,ao_integrals_map_2%map(i)%key(:)
|
|
enddo
|
|
end
|