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integral testing

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This commit is contained in:
Kevin Gasperich 2020-01-30 11:16:04 -06:00
parent 0722e12882
commit a632b6af56
3 changed files with 17 additions and 11 deletions
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1
src/mo_basis/utils.irp.f
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@ -79,7 +79,6 @@ end
subroutine save_mos_truncated(n) subroutine save_mos_truncated(n)
implicit none implicit none
double precision, allocatable :: buffer(:,:),buffer_im(:,:) double precision, allocatable :: buffer(:,:),buffer_im(:,:)
double precision, allocatable :: buffer(:,:)
integer :: i,j,n integer :: i,j,n
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))

24
src/utils_periodic/export_integrals_ao_periodic.irp.f
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@ -130,8 +130,10 @@ provide ao_two_e_integrals_in_map
! 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(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_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") ! call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
complex*16 :: int2e_tmp1,int2e_tmp2,get_ao_two_e_integral_periodic_simple,get_ao_two_e_integral_periodic complex*16 :: int2e_tmp1,int2e_tmp2,get_ao_two_e_integral_periodic_simple,get_ao_two_e_integral_periodic, tmp_cmplx
double precision :: tmp3,tmp4,tmp5,tmp6 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_1(ao_num**3), buffer_values_1(ao_num**3))
allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3)) allocate(buffer_i_2(ao_num**3), buffer_values_2(ao_num**3))
iunit = getunitandopen('W.qp','r') iunit = getunitandopen('W.qp','r')
@ -141,26 +143,30 @@ provide ao_two_e_integrals_in_map
buffer_values_2 = 0.d0 buffer_values_2 = 0.d0
do do
read (iunit,*,end=13) i,j,k,l, tmp_re, tmp_im 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_periodic_simple(i,j,k,l,ao_integrals_map,ao_integrals_map_2) int2e_tmp1 = get_ao_two_e_integral_periodic_simple(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
int2e_tmp2 = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map,ao_integrals_map_2) int2e_tmp2 = get_ao_two_e_integral_periodic(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_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) ! print'(4(I4),3(E15.7))',i,j,k,l,tmp_im,imag(int2e_tmp1),imag(int2e_tmp2)
call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign) call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
print*,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,idx_tmp,tmp3)
call map_get(ao_integrals_map_2,idx_tmp,tmp4) 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,idx_tmp+1,tmp5)
call map_get(ao_integrals_map_2,idx_tmp+1,tmp6) call map_get(ao_integrals_map_2,idx_tmp+1,tmp6)
print*,tmp3,tmp4 ! print*,tmp3,tmp4
print*,tmp5,tmp6 ! 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*8 :: ii integer*8 :: ii
ii = l-ao_integrals_cache_min ii = l-ao_integrals_cache_min
ii = ior( shiftl(ii,6), k-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), j-ao_integrals_cache_min)
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min) ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
print*,'cache(pbc)=', ao_integrals_cache_periodic(ii) ! print*,'cache(pbc)=', ao_integrals_cache_periodic(ii)
print*,'cache(old)=', ao_integrals_cache(ii) ! print*,'cache(old)=', ao_integrals_cache(ii)
print* ! print*
! if (use_map1) then ! if (use_map1) then
! n_integrals_1 += 1 ! n_integrals_1 += 1
! buffer_i_1(n_integrals_1-1)=idx_tmp ! buffer_i_1(n_integrals_1-1)=idx_tmp

3
src/utils_periodic/import_mo_coef_periodic.irp.f
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@ -17,7 +17,8 @@ subroutine run
iunit = getunitandopen('C.qp','r') iunit = getunitandopen('C.qp','r')
do do
read (iunit,*,end=10) i,j, mo_coef(i,j), mo_coef_imag(i,j) read (iunit,*,end=10) i,j, int_re, int_im
mo_coef_complex(i,j) = dcmplx(int_re,int_im)
enddo enddo
10 continue 10 continue
close(iunit) close(iunit)