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integral testing
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0722e12882
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@ -79,7 +79,6 @@ end
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subroutine save_mos_truncated(n)
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subroutine save_mos_truncated(n)
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implicit none
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implicit none
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double precision, allocatable :: buffer(:,:),buffer_im(:,:)
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double precision, allocatable :: buffer(:,:),buffer_im(:,:)
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double precision, allocatable :: buffer(:,:)
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integer :: i,j,n
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integer :: i,j,n
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call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
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call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
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@ -130,8 +130,10 @@ provide ao_two_e_integrals_in_map
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! call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
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! call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A(1:ao_num, 1:ao_num))
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! call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num))
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! call ezfio_set_ao_one_e_ints_ao_integrals_n_e_imag(B(1:ao_num, 1:ao_num))
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! call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
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! call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
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complex*16 :: int2e_tmp1,int2e_tmp2,get_ao_two_e_integral_periodic_simple,get_ao_two_e_integral_periodic
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complex*16 :: int2e_tmp1,int2e_tmp2,get_ao_two_e_integral_periodic_simple,get_ao_two_e_integral_periodic, tmp_cmplx
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double precision :: tmp3,tmp4,tmp5,tmp6
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double precision :: tmp3,tmp4,tmp5,tmp6
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double precision :: thr0
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thr0 = 1.d-10
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allocate(buffer_i_1(ao_num**3), buffer_values_1(ao_num**3))
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allocate(buffer_i_1(ao_num**3), buffer_values_1(ao_num**3))
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allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3))
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allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3))
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iunit = getunitandopen('W.qp','r')
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iunit = getunitandopen('W.qp','r')
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@ -141,26 +143,30 @@ provide ao_two_e_integrals_in_map
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buffer_values_2 = 0.d0
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buffer_values_2 = 0.d0
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do
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do
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read (iunit,*,end=13) i,j,k,l, tmp_re, tmp_im
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read (iunit,*,end=13) i,j,k,l, tmp_re, tmp_im
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tmp_cmplx = dcmplx(tmp_re,tmp_im)
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int2e_tmp1 = get_ao_two_e_integral_periodic_simple(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
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int2e_tmp1 = get_ao_two_e_integral_periodic_simple(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
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int2e_tmp2 = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
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int2e_tmp2 = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
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print'(4(I4),3(E15.7))',i,j,k,l,tmp_re,real(int2e_tmp1),real(int2e_tmp2)
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! print'(4(I4),3(E15.7))',i,j,k,l,tmp_re,real(int2e_tmp1),real(int2e_tmp2)
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print'(4(I4),3(E15.7))',i,j,k,l,tmp_im,imag(int2e_tmp1),imag(int2e_tmp2)
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! print'(4(I4),3(E15.7))',i,j,k,l,tmp_im,imag(int2e_tmp1),imag(int2e_tmp2)
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
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call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
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print*,use_map1,idx_tmp,sign
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! print*,use_map1,idx_tmp,sign
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call map_get(ao_integrals_map,idx_tmp,tmp3)
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call map_get(ao_integrals_map,idx_tmp,tmp3)
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call map_get(ao_integrals_map_2,idx_tmp,tmp4)
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call map_get(ao_integrals_map_2,idx_tmp,tmp4)
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call map_get(ao_integrals_map,idx_tmp+1,tmp5)
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call map_get(ao_integrals_map,idx_tmp+1,tmp5)
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call map_get(ao_integrals_map_2,idx_tmp+1,tmp6)
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call map_get(ao_integrals_map_2,idx_tmp+1,tmp6)
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print*,tmp3,tmp4
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! print*,tmp3,tmp4
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print*,tmp5,tmp6
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! print*,tmp5,tmp6
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if (cdabs(tmp_cmplx-int2e_tmp1).gt.thr0) then
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print'(4(I4),4(E15.7))',i,j,k,l,tmp_cmplx,int2e_tmp1
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endif
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integer*8 :: ii
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integer*8 :: ii
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ii = l-ao_integrals_cache_min
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
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print*,'cache(pbc)=', ao_integrals_cache_periodic(ii)
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! print*,'cache(pbc)=', ao_integrals_cache_periodic(ii)
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print*,'cache(old)=', ao_integrals_cache(ii)
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! print*,'cache(old)=', ao_integrals_cache(ii)
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print*
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! print*
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! if (use_map1) then
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! if (use_map1) then
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! n_integrals_1 += 1
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! n_integrals_1 += 1
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! buffer_i_1(n_integrals_1-1)=idx_tmp
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! buffer_i_1(n_integrals_1-1)=idx_tmp
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@ -17,7 +17,8 @@ subroutine run
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iunit = getunitandopen('C.qp','r')
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iunit = getunitandopen('C.qp','r')
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do
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do
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read (iunit,*,end=10) i,j, mo_coef(i,j), mo_coef_imag(i,j)
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read (iunit,*,end=10) i,j, int_re, int_im
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mo_coef_complex(i,j) = dcmplx(int_re,int_im)
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enddo
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enddo
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10 continue
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10 continue
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close(iunit)
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close(iunit)
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