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188 lines
4.6 KiB
Fortran
188 lines
4.6 KiB
Fortran
program tc_bi_ortho
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BEGIN_DOC
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! TODO
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END_DOC
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implicit none
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call ERI_dump()
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call KMat_tilde_dump()
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call LMat_tilde_dump()
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end
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! ---
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subroutine KMat_tilde_dump()
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implicit none
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integer :: i, j, k, l
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integer :: isym, ms2, st, iii
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character(16) :: corb
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double precision :: t1, t2
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integer, allocatable :: orbsym(:)
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print *, ' generating FCIDUMP'
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call wall_time(t1)
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PROVIDE mo_bi_ortho_tc_two_e_chemist
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PROVIDE mo_bi_ortho_tc_one_e
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isym = 1
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ms2 = elec_alpha_num - elec_beta_num
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st = 0
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iii = 0
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allocate(orbsym(mo_num))
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orbsym(1:mo_num) = 1
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open(33, file='FCIDUMP', action='write')
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write(33,'("&",a)') 'FCI'
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write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
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write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
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write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
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write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
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write(corb,'(i0)') mo_num
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write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
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write(33,'(1x,a,"=",i0,",")') 'ST', st
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write(33,'(1x,a,"=",i0,",")') 'III', iii
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write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
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write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
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write(33,'(1x,"/")')
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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! TCHint convention
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write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
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enddo
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enddo
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enddo
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enddo
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do j = 1, mo_num
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do i = 1, mo_num
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! TCHint convention
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write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
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enddo
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enddo
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close(33)
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deallocate(orbsym)
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call wall_time(t2)
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print *, ' end after (min)', (t2-t1)/60.d0
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return
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end subroutine KMat_tilde_dump
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! ---
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subroutine ERI_dump()
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implicit none
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integer :: i, j, k, l
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double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
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PROVIDE mo_r_coef mo_l_coef
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allocate(a2(ao_num,ao_num,ao_num,mo_num))
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call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
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, ao_two_e_coul(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
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allocate(a1(ao_num,ao_num,mo_num,mo_num))
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call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
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, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
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, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
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deallocate(a2)
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allocate(a2(ao_num,mo_num,mo_num,mo_num))
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call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
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, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
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, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
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deallocate(a1)
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allocate(a1(mo_num,mo_num,mo_num,mo_num))
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call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
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, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
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, 0.d0, a1(1,1,1,1), mo_num*mo_num*mo_num)
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deallocate(a2)
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open(33, file='ERI.dat', action='write')
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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write(33, '(4(I4, 2X), 4X, ES15.7)') i, j, k, l, a1(i,j,k,l)
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enddo
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enddo
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enddo
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enddo
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close(33)
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deallocate(a1)
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return
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end subroutine ERI_dump
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! ---
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subroutine LMat_tilde_dump()
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implicit none
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integer :: i, j, k, l, m, n
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double precision :: integral
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double precision :: t1, t2
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print *, ' generating TCDUMP'
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call wall_time(t1)
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PROVIDE mo_l_coef mo_r_coef
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open(33, file='TCDUMP', action='write')
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write(33, '(4X, I4)') mo_num
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do n = 1, mo_num
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do m = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do i = 1, mo_num
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! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
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call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
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!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
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! TCHint convention
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if(dabs(integral).gt.1d-10) then
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write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
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!write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
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endif
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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close(33)
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call wall_time(t2)
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print *, ' end after (min)', (t2-t1)/60.d0
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return
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end subroutine LMat_tilde_dump
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! ---
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