Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Versioned Gaussian-basis snapshots for cross-geometry topology overlaps.
10 : !> Atomic units, full contraction coefficients, CP2K periodic atom images.
11 : ! **************************************************************************************************
12 : MODULE topology_state_io
13 : USE atomic_kind_types, ONLY: get_atomic_kind
14 : USE basis_set_types, ONLY: gto_basis_set_type
15 : USE cell_types, ONLY: cell_type,&
16 : pbc
17 : USE cp_files, ONLY: open_file
18 : USE kinds, ONLY: dp
19 : USE message_passing, ONLY: mp_para_env_type
20 : USE orbital_pointers, ONLY: indco,&
21 : ncoset
22 : USE particle_types, ONLY: particle_type
23 : USE qs_environment_types, ONLY: get_qs_env,&
24 : qs_environment_type
25 : USE qs_kind_types, ONLY: get_qs_kind,&
26 : qs_kind_type
27 : #include "./base/base_uses.f90"
28 :
29 : IMPLICIT NONE
30 : PRIVATE
31 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'topology_state_io'
32 : PUBLIC :: topology_state_begin, topology_state_point
33 : CONTAINS
34 :
35 : ! **************************************************************************************************
36 : !> \brief Write basis metadata; all ranks call, only the source writes.
37 : !> \param qs_env electronic structure environment
38 : !> \param filename snapshot file
39 : !> \param nao number of AO functions
40 : !> \param nband retained states
41 : !> \param npoint k-points
42 : !> \param nspin spinor components, one for a selected collinear channel
43 : !> \param ntotal all computed eigenvalues
44 : !> \param spin_channel collinear channel label
45 : !> \param bands retained band indices
46 : !> \param unit source output unit, -1 on other ranks
47 : ! **************************************************************************************************
48 4 : SUBROUTINE topology_state_begin(qs_env, filename, nao, nband, npoint, nspin, ntotal, spin_channel, bands, unit)
49 : TYPE(qs_environment_type), POINTER :: qs_env
50 : CHARACTER(len=*), INTENT(IN) :: filename
51 : INTEGER, INTENT(IN) :: nao, nband, npoint, nspin, ntotal, &
52 : spin_channel, bands(:)
53 : INTEGER, INTENT(OUT) :: unit
54 :
55 : INTEGER :: count_ao, first, ia, ic, ik, ip, iset, &
56 : j, ncart, ns, row
57 : TYPE(cell_type), POINTER :: cell
58 : TYPE(gto_basis_set_type), POINTER :: basis
59 : TYPE(mp_para_env_type), POINTER :: para_env
60 4 : TYPE(particle_type), POINTER :: particles(:)
61 4 : TYPE(qs_kind_type), POINTER :: kinds_set(:)
62 :
63 4 : CALL get_qs_env(qs_env, cell=cell, particle_set=particles, qs_kind_set=kinds_set, para_env=para_env)
64 4 : unit = -1
65 4 : IF (.NOT. para_env%is_source()) RETURN
66 2 : CALL open_file(filename, unit_number=unit, file_status="UNKNOWN", file_action="WRITE")
67 2 : WRITE (unit, '(A)') 'CP2K_TOPOLOGY_STATE 1'
68 2 : WRITE (unit, '(7I12)') SIZE(particles), nao, nband, npoint, nspin, ntotal, spin_channel
69 2 : WRITE (unit, '(*(I12))') bands
70 8 : DO j = 1, 3
71 26 : WRITE (unit, '(3ES26.17)') cell%hmat(:, j)
72 : END DO
73 8 : WRITE (unit, '(3I12)') cell%perd
74 2 : count_ao = 0
75 4 : DO ia = 1, SIZE(particles)
76 2 : CALL get_atomic_kind(particles(ia)%atomic_kind, kind_number=ik)
77 2 : CALL get_qs_kind(kinds_set(ik), basis_set=basis)
78 2 : IF (.NOT. ASSOCIATED(basis)) THEN
79 0 : CPABORT("STATE_EXPORT requires a Gaussian orbital basis on every atom.")
80 : END IF
81 2 : WRITE (unit, '(4I12)') ia, ik, basis%nset, basis%nsgf
82 8 : WRITE (unit, '(3ES26.17)') pbc(particles(ia)%r, cell)
83 6 : DO iset = 1, basis%nset
84 4 : first = basis%first_sgf(1, iset)
85 4 : ns = basis%nsgf_set(iset)
86 4 : ncart = ncoset(basis%lmax(iset))
87 4 : WRITE (unit, '(5I12,ES26.17)') first, ns, basis%npgf(iset), ncart, basis%lmin(iset), &
88 8 : basis%set_radius(iset)
89 30 : DO ip = 1, basis%npgf(iset)
90 24 : WRITE (unit, '(2ES26.17)') basis%zet(ip, iset), basis%pgf_radius(ip, iset)
91 76 : DO ic = 1, ncart
92 48 : row = (ip - 1)*ncart + ic
93 200 : WRITE (unit, '(3I5,*(ES26.17))') indco(:, ic), basis%sphi(row, first:first + ns - 1)
94 : END DO
95 : END DO
96 : END DO
97 6 : count_ao = count_ao + basis%nsgf
98 : END DO
99 2 : IF (count_ao /= nao) CPABORT("STATE_EXPORT: inconsistent atom/AO dimensions.")
100 4 : END SUBROUTINE topology_state_begin
101 :
102 : ! **************************************************************************************************
103 : !> \brief Write one point with eigenvalues in Hartree and physical AO coefficients.
104 : !> \param unit snapshot output unit, -1 skips output
105 : !> \param point one-based point index
106 : !> \param k fractional reciprocal coordinates
107 : !> \param eigenvalues all computed eigenvalues, including excluded states
108 : !> \param coefficients selected states; spinor components are stacked by AO
109 : ! **************************************************************************************************
110 136 : SUBROUTINE topology_state_point(unit, point, k, eigenvalues, coefficients)
111 : INTEGER, INTENT(IN) :: unit, point
112 : REAL(KIND=dp), INTENT(IN) :: k(3), eigenvalues(:)
113 : COMPLEX(KIND=dp), INTENT(IN) :: coefficients(:, :)
114 :
115 : INTEGER :: i, j
116 :
117 136 : IF (unit < 0) RETURN
118 52 : WRITE (unit, '(I12,3ES26.17)') point, k
119 52 : WRITE (unit, '(*(ES26.17))') eigenvalues
120 104 : DO j = 1, SIZE(coefficients, 2)
121 364 : DO i = 1, SIZE(coefficients, 1)
122 312 : WRITE (unit, '(2ES26.17)') REAL(coefficients(i, j), dp), AIMAG(coefficients(i, j))
123 : END DO
124 : END DO
125 : END SUBROUTINE topology_state_point
126 : END MODULE topology_state_io
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