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https://github.com/QuantumPackage/qp2.git
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160 lines
4.7 KiB
Fortran
160 lines
4.7 KiB
Fortran
program import_ao_integrals_complex
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call run
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end
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subroutine run
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use map_module
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implicit none
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integer :: iunit
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integer :: getunitandopen
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integer ::i,j,k,l
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double precision :: integral
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complex*16, allocatable :: C(:,:)
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double precision :: tmp_re, tmp_im
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integer :: n_integrals_1, n_integrals_2
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integer(key_kind), allocatable :: buffer_i_1(:), buffer_i_2(:)
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real(integral_kind), allocatable :: buffer_values_1(:), buffer_values_2(:)
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logical :: use_map1
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integer(key_kind) :: idx_tmp
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double precision :: sign
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! call ezfio_set_ao_basis_ao_num(ao_num)
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allocate (C(ao_num,ao_num))
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integral = huge(1.d0)
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iunit = getunitandopen('E.qp','r')
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read (iunit,*,end=9) integral
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9 continue
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close(iunit)
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if (integral /= huge(1.d0)) then
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call ezfio_set_nuclei_nuclear_repulsion(integral)
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call ezfio_set_nuclei_io_nuclear_repulsion("Read")
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endif
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C = (0.d0,0.d0)
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iunit = getunitandopen('T.qp','r')
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do
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read (iunit,*,end=10) i,j, tmp_re, tmp_im
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C(i,j) = dcmplx(tmp_re,tmp_im)
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if (i.ne.j) then
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C(j,i) = dcmplx(tmp_re,-tmp_im)
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endif
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enddo
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10 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_kinetic_complex(C)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic("Read")
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C = (0.d0,0.d0)
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iunit = getunitandopen('S.qp','r')
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do
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read (iunit,*,end=11) i,j, tmp_re, tmp_im
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C(i,j) = dcmplx(tmp_re,tmp_im)
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if (i.ne.j) then
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C(j,i) = dcmplx(tmp_re,-tmp_im)
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endif
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enddo
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11 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_overlap_complex(C)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap("Read")
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C = (0.d0,0.d0)
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iunit = getunitandopen('P.qp','r')
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do
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read (iunit,*,end=14) i,j, tmp_re, tmp_im
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C(i,j) = dcmplx(tmp_re,tmp_im)
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if (i.ne.j) then
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C(j,i) = dcmplx(tmp_re,-tmp_im)
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endif
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enddo
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14 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_pseudo_complex(C)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo("Read")
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C = (0.d0,0.d0)
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iunit = getunitandopen('V.qp','r')
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do
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read (iunit,*,end=12) i,j, tmp_re, tmp_im
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C(i,j) = dcmplx(tmp_re,tmp_im)
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if (i.ne.j) then
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C(j,i) = dcmplx(tmp_re,-tmp_im)
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endif
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enddo
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12 continue
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close(iunit)
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call ezfio_set_ao_one_e_ints_ao_integrals_n_e_complex(C)
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call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e("Read")
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deallocate(C)
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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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iunit = getunitandopen('W.qp','r')
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n_integrals_1=0
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n_integrals_2=0
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buffer_values_1 = 0.d0
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buffer_values_2 = 0.d0
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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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call ao_two_e_integral_complex_map_idx_sign(i,j,k,l,use_map1,idx_tmp,sign)
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print'(4(I4),(L3),(I6),(F7.1))',i,j,k,l,use_map1,idx_tmp,sign
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if (use_map1) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp
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buffer_values_1(n_integrals_1)=tmp_re
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print'(A,4(I4),(I6),(E15.7))','map1',i,j,k,l,idx_tmp,tmp_re
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if (sign.ne.0.d0) then
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n_integrals_1 += 1
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buffer_i_1(n_integrals_1)=idx_tmp+1
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buffer_values_1(n_integrals_1)=tmp_im*sign
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print'(A,4(I4),(I6),(E15.7))','map1',i,j,k,l,idx_tmp+1,tmp_im*sign
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endif
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if (n_integrals_1 >= size(buffer_i_1)-1) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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n_integrals_1 = 0
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endif
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else
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp
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buffer_values_2(n_integrals_2)=tmp_re
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print'(A,4(I4),(I6),(E15.7))','map2',i,j,k,l,idx_tmp,tmp_re
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if (sign.ne.0.d0) then
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n_integrals_2 += 1
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buffer_i_2(n_integrals_2)=idx_tmp+1
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buffer_values_2(n_integrals_2)=tmp_im*sign
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print'(A,4(I4),(I6),(E15.7))','map2',i,j,k,l,idx_tmp+1,tmp_im*sign
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endif
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if (n_integrals_2 >= size(buffer_i_2)-1) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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n_integrals_2 = 0
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endif
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endif
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enddo
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13 continue
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close(iunit)
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if (n_integrals_1 > 0) then
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call insert_into_ao_integrals_map(n_integrals_1,buffer_i_1,buffer_values_1)
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endif
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if (n_integrals_2 > 0) then
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call insert_into_ao_integrals_map_2(n_integrals_2,buffer_i_2,buffer_values_2)
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endif
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_sort(ao_integrals_map_2)
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call map_unique(ao_integrals_map_2)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_1',ao_integrals_map)
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call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_complex_2',ao_integrals_map_2)
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call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
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end
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