mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 13:43:40 +02:00
commit
9c0350ef35
@ -22,10 +22,15 @@ let of_string ~units s =
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}
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| [ name; x; y; z ] ->
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let e = Element.of_string name in
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{ element = e ;
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charge = Element.to_charge e;
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coord = Point3d.of_string ~units (String.concat " " [x; y; z])
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}
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begin
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try
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{ element = e ;
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charge = Element.to_charge e;
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coord = Point3d.of_string ~units (String.concat " " [x; y; z])
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}
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with
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| err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
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end
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| _ -> raise (AtomError s)
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@ -142,13 +142,21 @@ let of_xyz_string
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result
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let regexp_r = Str.regexp {|
|}
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let regexp_t = Str.regexp {| |}
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let of_xyz_file
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?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
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?(units=Units.Angstrom)
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filename =
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let lines =
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match Io_ext.input_lines filename with
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Io_ext.input_lines filename
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|> List.map (fun s -> Str.global_replace regexp_r "" s)
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|> List.map (fun s -> Str.global_replace regexp_t " " s)
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in
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let lines =
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match lines with
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| natoms :: title :: rest ->
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let natoms =
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try
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@ -173,6 +181,8 @@ let of_zmt_file
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?(units=Units.Angstrom)
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filename =
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Io_ext.read_all filename
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|> Str.global_replace regexp_r ""
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|> Str.global_replace regexp_t " "
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|> Zmatrix.of_string
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|> Zmatrix.to_xyz_string
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|> of_xyz_string ~charge ~multiplicity ~units
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@ -24,7 +24,9 @@ let of_string ~units s =
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let l = s
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|> String_ext.split ~on:' '
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|> List.filter (fun x -> x <> "")
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|> list_map float_of_string
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|> list_map (fun x ->
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try float_of_string x with
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| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
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|> Array.of_list
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in
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{ x = l.(0) *. f ;
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@ -3,3 +3,4 @@ hamiltonian
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jastrow
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ao_tc_eff_map
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bi_ortho_mos
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trexio
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@ -35,32 +35,59 @@ subroutine print_aos()
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PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
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write(1000, *) n_points_final_grid
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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write(1000, '(3(f15.7, 3X))') r
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enddo
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double precision :: accu_vgl(5)
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double precision :: accu_vgl_nrm(5)
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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write(1010, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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r(:) = final_grid_points(:,ipoint)
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do i = 1, mo_num
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mo_val = mos_in_r_array (i,ipoint)
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mo_der(:) = mos_grad_in_r_array(i,ipoint,:)
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mo_lap = mos_lapl_in_r_array(i,ipoint,1) + mos_lapl_in_r_array(i,ipoint,2) + mos_lapl_in_r_array(i,ipoint,3)
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write(2010, '(5(f15.7, 3X))') mo_val, mo_der, mo_lap
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write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
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write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
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enddo
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enddo
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accu_vgl = 0.d0
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accu_vgl_nrm = 0.d0
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do ipoint = 1, n_points_final_grid
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do i = 1, ao_num
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ao_val = aos_in_r_array (i,ipoint)
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ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
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ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
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accu_vgl_nrm(1) += dabs(ao_val)
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accu_vgl_nrm(2) += dabs(ao_der(1))
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accu_vgl_nrm(3) += dabs(ao_der(2))
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accu_vgl_nrm(4) += dabs(ao_der(3))
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accu_vgl_nrm(5) += dabs(ao_lap)
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ao_val -= aos_in_r_array_qmckl (i,ipoint)
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ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
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ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
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accu_vgl(1) += dabs(ao_val)
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accu_vgl(2) += dabs(ao_der(1))
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accu_vgl(3) += dabs(ao_der(2))
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accu_vgl(4) += dabs(ao_der(3))
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accu_vgl(5) += dabs(ao_lap)
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enddo
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enddo
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accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
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print *, accu_vgl
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return
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end
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@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! AOS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(ao_num,5,n_points_final_grid))
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rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_ao_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,ao_num
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aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
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&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
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&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
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implicit none
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BEGIN_DOC
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! moS computed with qmckl
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END_DOC
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use qmckl
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integer*8 :: qmckl_ctx
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integer(qmckl_exit_code) :: rc
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in read_trexio'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in set_electron_point'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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double precision, allocatable :: vgl(:,:,:)
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allocate( vgl(mo_num,5,n_points_final_grid))
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rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
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if (rc /= QMCKL_SUCCESS) then
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print *, irp_here, 'qmckl error in get_mo_vgl'
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rc = qmckl_check(qmckl_ctx, rc)
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stop -1
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endif
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integer :: i,k
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do k=1,n_points_final_grid
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do i=1,mo_num
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mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
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mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
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mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
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mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
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mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
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enddo
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enddo
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END_PROVIDER
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@ -100,7 +100,7 @@ doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[symetric_fock_tc]
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[symmetric_fock_tc]
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type: logical
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doc: If |true|, using F+F^t as Fock TC
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interface: ezfio,provider,ocaml
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@ -1,2 +1,2 @@
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file=$1
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grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
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grep "Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc
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@ -319,7 +319,7 @@ call omp_set_max_active_levels(4)
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! \end{equation}
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! We need a vector to use the gradient. Here the gradient is a
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! antisymetric matrix so we can transform it in a vector of length
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! antisymmetric matrix so we can transform it in a vector of length
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! mo_num*(mo_num-1)/2.
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! Here we do these two things at the same time.
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@ -284,7 +284,7 @@ call omp_set_max_active_levels(4)
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! \end{equation}
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! We need a vector to use the gradient. Here the gradient is a
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! antisymetric matrix so we can transform it in a vector of length
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! antisymmetric matrix so we can transform it in a vector of length
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! mo_num*(mo_num-1)/2.
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! Here we do these two things at the same time.
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@ -217,7 +217,7 @@ END_DOC
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do while (i<mo_num)
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j=i
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m=1
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do while ( (j<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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do while ( (j+1<mo_num).and.(fock_matrix_diag_mo(j+1)-fock_matrix_diag_mo(i) < 1.d-8) )
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j += 1
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m += 1
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enddo
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@ -327,12 +327,12 @@ subroutine wall_time(t)
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end
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BEGIN_PROVIDER [ integer, nproc ]
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use omp_lib
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implicit none
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BEGIN_DOC
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! Number of current OpenMP threads
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END_DOC
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integer, external :: omp_get_num_threads
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nproc = 1
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!$OMP PARALLEL
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!$OMP MASTER
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