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qcschema.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief The module to read/write QCSchema HDF5 files for interfacing CP2K with other programs
10 !> \par History
11 !> 10.2022 created [SB]
12 !> \author Stefano Battaglia
13 ! **************************************************************************************************
14 MODULE qcschema
15 
16  USE atomic_kind_types, ONLY: get_atomic_kind
17  USE basis_set_types, ONLY: gto_basis_set_type
18  USE cp2k_info, ONLY: cp2k_version
19  USE cp_control_types, ONLY: dft_control_type
20  USE cp_log_handling, ONLY: cp_get_default_logger, &
21  cp_logger_get_default_io_unit, &
22  cp_logger_type
23 #ifdef __HDF5
24  USE hdf5_wrapper, ONLY: &
25  h5aread_double_scalar, h5awrite_boolean, h5awrite_double_scalar, h5awrite_double_simple, &
26  h5awrite_fixlen_string, h5awrite_integer_scalar, h5awrite_integer_simple, &
27  h5awrite_string_simple, h5close, h5dread_double_simple, h5dwrite_double_simple, h5fclose, &
28  h5fcreate, h5fopen, h5gclose, h5gcreate, h5gopen, h5open, hdf5_id
29 #endif
30  USE input_section_types, ONLY: section_vals_get, &
31  section_vals_get_subs_vals, &
32  section_vals_type
33  USE kinds, ONLY: default_path_length, &
34  default_string_length, &
35  dp, &
36  int_8
37  USE mp2_types, ONLY: mp2_type
38  USE particle_types, ONLY: particle_type
39  USE periodic_table, ONLY: get_ptable_info
40  USE qs_active_space_types, ONLY: active_space_type
41  USE qs_active_space_utils, ONLY: eri_to_array, &
42  subspace_matrix_to_array
43  USE qs_energy_types, ONLY: qs_energy_type
44  USE qs_environment_types, ONLY: get_qs_env, &
45  qs_environment_type
46  USE qs_force_types, ONLY: qs_force_type
47  USE qs_kind_types, ONLY: get_qs_kind, &
48  qs_kind_type
49  USE qs_ks_types, ONLY: qs_ks_env_type
50  USE qs_scf_types, ONLY: qs_scf_env_type
51 #include "./base/base_uses.f90"
52 
53  IMPLICIT NONE
54 
55  PRIVATE
56 
57  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qcschema'
58 
59  PUBLIC :: qcschema_type
60  PUBLIC :: qcschema_env_create, qcschema_env_release, qcschema_to_hdf5
61 
62 ! **************************************************************************************************
63 !> \brief A derived type to store the program information that generated the QCSchema file.
64 !> For more information refer to:
65 !> https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#provenance
66 ! **************************************************************************************************
67  TYPE qcschema_provenance
68  CHARACTER(LEN=default_string_length) :: creator = "" ! The name of the creator of this object
69  CHARACTER(LEN=default_string_length) :: version = "" ! The version of the creator of this object
70  CHARACTER(LEN=default_string_length) :: routine = "" ! The routine that was used to create this object
71  END TYPE qcschema_provenance
72 
73 ! **************************************************************************************************
74 !> \brief A derived type to store the topological information of the physical system.
75 !> For more information refer to:
76 !> https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#topology
77 ! **************************************************************************************************
78  TYPE qcschema_topology
79  CHARACTER(LEN=default_string_length) :: name = "" ! of the molecule
80  CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: symbols ! of the atoms
81  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: geometry ! row major, in bohr
82  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: masses
83  INTEGER, DIMENSION(:), ALLOCATABLE :: atomic_numbers
84  INTEGER :: molecular_charge = 0
85  INTEGER :: molecular_multiplicity = 1
86  CHARACTER(LEN=default_string_length) :: schema_name = ""
87  INTEGER :: schema_version = 0
88  TYPE(qcschema_provenance) :: provenance = qcschema_provenance()
89  END TYPE qcschema_topology
90 
91 ! **************************************************************************************************
92 !> \brief A derived type to store the information of a single electron shell in a basis set.
93 !> For more information refer to:
94 !> https://github.com/MolSSI/QCSchema/blob/1d5ff3baa5/qcschema/dev/definitions.py#L43
95 ! **************************************************************************************************
96  TYPE qcschema_electron_shell
97  ! The angular momenta of this electron shell as a list of integers
98  INTEGER, DIMENSION(:), POINTER :: angular_momentum => null()
99  ! The type of this shell: spherical or cartesian
100  CHARACTER(LEN=9) :: harmonic_type = ""
101  ! The exponents of this contracted shell. The official spec stores these values as strings
102  REAL(KIND=dp), DIMENSION(:), POINTER :: exponents => null()
103  ! The general contraction coefficients of this contracted shell
104  REAL(KIND=dp), DIMENSION(:, :), POINTER :: coefficients => null()
105  END TYPE qcschema_electron_shell
106 
107 ! **************************************************************************************************
108 !> \brief A derived type to store the information of an ECP in a basis set.
109 !> For more information refer to:
110 !> https://github.com/MolSSI/QCSchema/blob/1d5ff3baa5/qcschema/dev/definitions.py#L90
111 ! **************************************************************************************************
112  TYPE qcschema_ecp
113  ! The type of this potential
114  CHARACTER(LEN=default_string_length) :: ecp_type = ""
115  ! The angular momenta of this potential as a list of integers
116  INTEGER, DIMENSION(:), POINTER :: angular_momentum => null()
117  ! The exponents of the r terms
118  INTEGER, DIMENSION(:), POINTER :: r_exponents => null()
119  ! The exponents of the Gaussian terms
120  REAL(KIND=dp), DIMENSION(:), POINTER :: gaussian_exponents => null()
121  ! The general contraction coefficients of this potential
122  REAL(KIND=dp), DIMENSION(:, :), POINTER :: coefficients => null()
123  END TYPE qcschema_ecp
124 
125 ! **************************************************************************************************
126 !> \brief A derived type to store the information of a single atom/center in the basis.
127 !> For more information refer to:
128 !> https://github.com/MolSSI/QCSchema/blob/1d5ff3baa5/qcschema/dev/definitions.py#L146
129 ! **************************************************************************************************
130  TYPE qcschema_center_basis
131  ! The list of electronic shells for this element
132  TYPE(qcschema_electron_shell), DIMENSION(:), POINTER :: electron_shells => null()
133  ! The list of effective core potentials for this element
134  TYPE(qcschema_ecp), DIMENSION(:), POINTER :: ecp_potentials => null()
135  ! The number of electrons replaced by an ECP
136  INTEGER :: ecp_electrons = 0
137  END TYPE qcschema_center_basis
138 
139 ! **************************************************************************************************
140 !> \brief A derived type to store the information of the basis set used in the calculation.
141 !> For more information refer to:
142 !> https://molssi-qc-schema.readthedocs.io/en/latest/auto_basis.html#basis-set-schema
143 ! **************************************************************************************************
144  TYPE qcschema_basis_set
145  ! The name of the basis set
146  CHARACTER(LEN=default_string_length) :: name = ""
147  ! A dictionary mapping the keys provided by `atom_map` to their basis center data
148  TYPE(qcschema_center_basis), DIMENSION(:), POINTER :: center_data => null()
149  ! The list of atomic kinds, indicating the keys used to store the basis in `center_data`
150  ! Not clear if this will be of the length of the basis set size, or rather just one
151  ! entry for atomic kind. E.g. only one entry for hydrogen even though there might be
152  ! many hydrogen atoms in the molecule. If this is the case, then we really need a
153  ! hash table for `center_data`
154  CHARACTER(LEN=2), DIMENSION(:), POINTER :: atom_map => null()
155  ! The version of this specific schema
156  INTEGER :: schema_version = -1
157  ! The name of this schema. This value is expected to be `qcschema_basis`
158  CHARACTER(LEN=default_string_length) :: schema_name = ""
159  ! A description of this basis set
160  CHARACTER(LEN=default_string_length) :: description = ""
161  END TYPE qcschema_basis_set
162 
163 ! **************************************************************************************************
164 !> \brief A derived type to store any additional computed wavefunction properties.
165 !> Matrix quantities are stored as flat, column-major arrays.
166 !> For more information refer to:
167 !> https://molssi-qc-schema.readthedocs.io/en/latest/auto_wf.html#wavefunction-schema
168 ! **************************************************************************************************
169  TYPE qcschema_wavefunction
170 
171  ! The name of the method used to obtain the wf
172  CHARACTER(LEN=default_string_length) :: method = ""
173 
174  ! The basis set used during the computation
175  TYPE(qcschema_basis_set) :: basis_set = qcschema_basis_set()
176 
177  ! SCF quantities in AO or MO basis
178  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_orbitals_a
179  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_orbitals_b
180  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eigenvalues_a
181  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eigenvalues_b
182  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_occupations_a
183  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_occupations_b
184  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_density_mo_a
185  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_density_mo_b
186  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_fock_mo_a
187  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_fock_mo_b
188 
189  ! Electron repulsion integrals
190  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eri
191  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eri_mo_aa
192  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eri_mo_ab
193  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: scf_eri_mo_bb
194 
195  ! Quantities with localized orbitals. All `nmo` orbitals are included,
196  ! even if only a subset were localized
197  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: localized_orbitals_a
198  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: localized_orbitals_b
199  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: localized_fock_a
200  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: localized_fock_b
201 
202  ! Whether the computation used restricted spin orbitals
203  LOGICAL :: restricted = .false.
204 
205  END TYPE qcschema_wavefunction
206 
207 ! **************************************************************************************************
208 !> \brief A derived type to store the computed properties of the original calculation.
209 !> For more information refer to:
210 !> https://molssi-qc-schema.readthedocs.io/en/latest/auto_props.html#properties-schema
211 ! **************************************************************************************************
212  TYPE qcschema_properties
213 
214  REAL(KIND=dp) :: return_energy = 0.0_dp
215 
216  INTEGER :: calcinfo_nbasis = 0 ! AO basis size
217  INTEGER :: calcinfo_nmo = 0 ! MO basis size
218  INTEGER :: calcinfo_nalpha = 0 ! # of alpha electrons
219  INTEGER :: calcinfo_nbeta = 0 ! # of beta electrons
220  INTEGER :: calcinfo_natom = 0
221 
222  ! SCF results
223  INTEGER :: scf_iterations = 0
224  REAL(KIND=dp) :: scf_one_electron_energy = 0.0_dp
225  REAL(KIND=dp) :: scf_two_electron_energy = 0.0_dp
226  REAL(KIND=dp) :: nuclear_repulsion_energy = 0.0_dp
227  REAL(KIND=dp) :: scf_vv10_energy = 0.0_dp
228  REAL(KIND=dp) :: scf_xc_energy = 0.0_dp
229  REAL(KIND=dp) :: scf_dispersion_correction_energy = 0.0_dp
230  REAL(KIND=dp) :: scf_total_energy = 0.0_dp
231  ! the dipole moment is calculated on the fly and not stored
232  REAL(KIND=dp), DIMENSION(3) :: scf_dipole_moment = 0.0_dp
233 
234  ! MP2 results
235  REAL(KIND=dp) :: mp2_same_spin_correlation_energy = 0.0_dp
236  REAL(KIND=dp) :: mp2_opposite_spin_correlation_energy = 0.0_dp
237  REAL(KIND=dp) :: mp2_singles_energy = 0.0_dp
238  REAL(KIND=dp) :: mp2_doubles_energy = 0.0_dp
239  ! these are the only two that are saved
240  REAL(KIND=dp) :: mp2_correlation_energy = 0.0_dp
241  REAL(KIND=dp) :: mp2_total_energy = 0.0_dp
242 
243  ! internal flags to know the type of calculation
244  LOGICAL :: mp2 = .false.
245 
246  END TYPE qcschema_properties
247 
248 ! **************************************************************************************************
249 !> \brief The full QCSchema output type.
250 !> For more information refer to:
251 !> https://molssi-qc-schema.readthedocs.io/en/latest/spec_components.html#output-components
252 ! **************************************************************************************************
253  TYPE qcschema_type
254  TYPE(qcschema_topology) :: topology = qcschema_topology()
255  TYPE(qcschema_provenance) :: provenance = qcschema_provenance()
256  TYPE(qcschema_properties) :: properties = qcschema_properties()
257  TYPE(qcschema_wavefunction) :: wavefunction = qcschema_wavefunction()
258  TYPE(qcschema_basis_set) :: basis = qcschema_basis_set()
259  REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: return_result
260  CHARACTER(LEN=default_string_length) :: driver = ""
261  LOGICAL :: success = .false.
262  END TYPE qcschema_type
263 
264 CONTAINS
265 
266 ! **************************************************************************************************
267 !> \brief Create and initialize a qcschema object from a quickstep environment
268 !> \param qcschema_env the qcschema environment to populate
269 !> \param qs_env the qs environment with all the info of the computation
270 ! **************************************************************************************************
271  SUBROUTINE qcschema_env_create(qcschema_env, qs_env)
272  TYPE(qcschema_type), INTENT(INOUT) :: qcschema_env
273  TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
274 
275  CHARACTER(LEN=*), PARAMETER :: routinen = 'qcschema_env_create'
276 
277  CHARACTER(LEN=2) :: atomic_symbol
278  CHARACTER(LEN=default_string_length) :: basis_set_name, method
279  INTEGER :: atomic_number, handle, i, i_glb, iatom, &
280  ikind, nalpha, nao, natoms, nbeta, &
281  nel, nmo, nspins, output_unit
282  LOGICAL :: do_hfx
283  REAL(kind=dp) :: dispersion, mass, one_el_en, two_el_en
284  TYPE(active_space_type), POINTER :: active_space_env
285  TYPE(cp_logger_type), POINTER :: logger
286  TYPE(dft_control_type), POINTER :: dft_control
287  TYPE(gto_basis_set_type), POINTER :: basis_set
288  TYPE(mp2_type), POINTER :: mp2_env
289  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
290  TYPE(qs_energy_type), POINTER :: energy
291  TYPE(qs_force_type), DIMENSION(:), POINTER :: force
292  TYPE(qs_kind_type), DIMENSION(:), POINTER :: kind_set
293  TYPE(qs_ks_env_type), POINTER :: ks_env
294  TYPE(qs_scf_env_type), POINTER :: scf_env
295  TYPE(section_vals_type), POINTER :: hfx_sections, input
296 
297  CALL timeset(routinen, handle)
298 
299  logger => cp_get_default_logger()
300  output_unit = cp_logger_get_default_io_unit(logger)
301 
302  ! reset everything
303  CALL qcschema_env_release(qcschema_env)
304 
305  ! collect environment info
306  IF (ASSOCIATED(qs_env)) THEN
307  CALL get_qs_env(qs_env, ks_env=ks_env, energy=energy, &
308  dft_control=dft_control, force=force, &
309  particle_set=particle_set, &
310  scf_env=scf_env, mp2_env=mp2_env, &
311  input=input, qs_kind_set=kind_set, &
312  active_space=active_space_env)
313  ELSE
314  cpabort("QS environment not associated, QCSchema interface quitting")
315  END IF
316 
317  ! we need the AS environemnt to get all the SCF data
318  IF (.NOT. ASSOCIATED(active_space_env)) THEN
319  cpabort("Active space environment not associated, QCSchema interface quitting")
320  END IF
321 
322  !========================================================================================!
323  ! *** QCSchema provenance ***
324  !========================================================================================!
325 
326  qcschema_env%provenance%creator = 'CP2K'
327  qcschema_env%provenance%version = cp2k_version
328  qcschema_env%provenance%routine = routinen
329 
330  !========================================================================================!
331  ! *** QCSchema topology ***
332  !========================================================================================!
333 
334  qcschema_env%topology%schema_name = 'qcschema'
335  qcschema_env%topology%schema_version = 3
336 
337  natoms = SIZE(particle_set)
338 
339  ALLOCATE (qcschema_env%topology%geometry(3*natoms))
340  ALLOCATE (qcschema_env%topology%symbols(natoms))
341  ALLOCATE (qcschema_env%topology%atomic_numbers(natoms))
342  ALLOCATE (qcschema_env%topology%masses(natoms))
343 
344  DO iatom = 1, natoms
345  ! set the geometry as a flat array
346  qcschema_env%topology%geometry((iatom - 1)*3 + 1:(iatom)*3) = particle_set(iatom)%r(1:3)
347 
348  ! set the atomic symbols
349  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, element_symbol=atomic_symbol)
350  qcschema_env%topology%symbols(iatom) = atomic_symbol
351 
352  ! set the atomic numbers and masses
353  CALL get_ptable_info(atomic_symbol, number=atomic_number, amass=mass)
354  qcschema_env%topology%atomic_numbers(iatom) = atomic_number
355  qcschema_env%topology%masses(iatom) = mass
356  END DO
357 
358  qcschema_env%topology%molecular_charge = dft_control%charge
359  qcschema_env%topology%molecular_multiplicity = dft_control%multiplicity
360 
361  !========================================================================================!
362  ! *** QCSchema properties ***
363  !========================================================================================!
364 
365  nspins = active_space_env%nspins
366 
367  nao = active_space_env%mos_active(1)%nao
368  nmo = active_space_env%nmo_active
369  nel = active_space_env%nelec_active
370 
371  IF (nspins == 1) THEN
372  nalpha = active_space_env%nelec_active/2
373  nbeta = nalpha
374  ELSE
375  nalpha = (active_space_env%nelec_active + active_space_env%multiplicity - 1)/2
376  nbeta = (active_space_env%nelec_active - active_space_env%multiplicity + 1)/2
377  END IF
378 
379  qcschema_env%properties%calcinfo_natom = natoms
380  qcschema_env%properties%calcinfo_nbasis = nao
381  qcschema_env%properties%calcinfo_nmo = nmo
382  qcschema_env%properties%calcinfo_nalpha = nalpha
383  qcschema_env%properties%calcinfo_nbeta = nbeta
384 
385  ! energy results
386  qcschema_env%properties%return_energy = energy%total
387  qcschema_env%properties%scf_total_energy = energy%total
388  ! here we abuse the nuclear repulsion energy to store the inactive energy
389  qcschema_env%properties%nuclear_repulsion_energy = active_space_env%energy_inactive
390  ! SCF info
391  qcschema_env%properties%scf_iterations = scf_env%iter_count
392  ! one-electron energy is the sum of all core terms
393  one_el_en = energy%core_overlap + energy%core_self + energy%core
394  qcschema_env%properties%scf_two_electron_energy = one_el_en
395  ! two-electron energy is the sum of hartree and exact exchange (if there)
396  two_el_en = energy%hartree + energy%ex + energy%hartree_1c
397  qcschema_env%properties%scf_one_electron_energy = two_el_en
398  ! xc energy
399  qcschema_env%properties%scf_xc_energy = &
400  energy%exc + energy%exc_aux_fit + energy%exc1 + energy%exc1_aux_fit
401  ! dispersion energy
402  dispersion = energy%dispersion + energy%gcp
403  qcschema_env%properties%scf_dispersion_correction_energy = dispersion
404 
405  ! Some methods of CP2K are not supported by QCSchema, let's warn the user
406  IF (dft_control%smear) cpabort('WARNING: smearing not supported in QCSchema')
407  IF (dft_control%dft_plus_u) cpabort('WARNING: DFT+U not supported in QCSchema')
408  IF (dft_control%do_sccs) cpabort('WARNING: SCCS not supported in QCSchema')
409  IF (qs_env%qmmm) cpabort('WARNING: QM/MM not supported in QCSchema')
410  IF (dft_control%qs_control%mulliken_restraint) &
411  cpabort('WARNING: Mulliken restrains not supported in QCSchema')
412  IF (dft_control%qs_control%semi_empirical) &
413  cpabort('WARNING: semi_empirical methods not supported in QCSchema')
414  IF (dft_control%qs_control%dftb) cpabort('WARNING: DFTB not supported in QCSchema')
415  IF (dft_control%qs_control%xtb) cpabort('WARNING: xTB not supported in QCSchema')
416 
417  ! MP2 info
418  IF (ASSOCIATED(qs_env%mp2_env)) THEN
419  qcschema_env%properties%mp2 = .true.
420  ! this info is computed on the fly, but not stored!
421  ! qcschema_env%properties%mp2_same_spin_correlation_energy
422  ! qcschema_env%properties%mp2_opposite_spin_correlation_energy
423 
424  qcschema_env%properties%mp2_correlation_energy = energy%mp2
425  qcschema_env%properties%mp2_total_energy = energy%total
426 
427  ! update the scf energy
428  qcschema_env%properties%scf_total_energy = energy%total - energy%mp2
429  END IF
430 
431  !========================================================================================!
432  ! *** QCSchema wavefunction ***
433  !========================================================================================!
434 
435  IF (nspins == 1) THEN
436  qcschema_env%wavefunction%restricted = .true.
437  ELSE
438  qcschema_env%wavefunction%restricted = .false.
439  END IF
440 
441  ! alpha MO energies
442  ALLOCATE (qcschema_env%wavefunction%scf_eigenvalues_a(nmo))
443  DO i = 1, nmo
444  i_glb = active_space_env%active_orbitals(i, 1)
445  qcschema_env%wavefunction%scf_eigenvalues_a(i) = &
446  active_space_env%mos_active(1)%eigenvalues(i_glb)
447  END DO
448 
449  ! alpha MO occupations
450  ALLOCATE (qcschema_env%wavefunction%scf_occupations_a(nmo))
451  DO i = 1, nmo
452  i_glb = active_space_env%active_orbitals(i, 1)
453  qcschema_env%wavefunction%scf_occupations_a(i) = &
454  active_space_env%mos_active(1)%occupation_numbers(i_glb)
455  END DO
456 
457  ! alpha Fock matrix
458  ALLOCATE (qcschema_env%wavefunction%scf_fock_mo_a(nmo*nmo))
459  CALL subspace_matrix_to_array(active_space_env%fock_sub(1), &
460  qcschema_env%wavefunction%scf_fock_mo_a, &
461  active_space_env%active_orbitals(:, 1), &
462  active_space_env%active_orbitals(:, 1))
463 
464  ! alpha density matrix
465  ALLOCATE (qcschema_env%wavefunction%scf_density_mo_a(nmo*nmo))
466  CALL subspace_matrix_to_array(active_space_env%p_active(1), &
467  qcschema_env%wavefunction%scf_density_mo_a, &
468  active_space_env%active_orbitals(:, 1), &
469  active_space_env%active_orbitals(:, 1))
470 
471  ! alpha MOs coefficients
472  ALLOCATE (qcschema_env%wavefunction%scf_orbitals_a(nao*nmo))
473  CALL subspace_matrix_to_array(active_space_env%mos_active(1)%mo_coeff, &
474  qcschema_env%wavefunction%scf_orbitals_a, &
475  (/(i, i=1, nao)/), active_space_env%active_orbitals(:, 1))
476 
477  IF (nspins == 2) THEN
478  ! beta MO energies
479  ALLOCATE (qcschema_env%wavefunction%scf_eigenvalues_b(nmo))
480  DO i = 1, nmo
481  i_glb = active_space_env%active_orbitals(i, 2)
482  qcschema_env%wavefunction%scf_eigenvalues_b(i) = &
483  active_space_env%mos_active(2)%eigenvalues(i_glb)
484  END DO
485 
486  ! beta MO occupations
487  ALLOCATE (qcschema_env%wavefunction%scf_occupations_b(nmo))
488  DO i = 1, nmo
489  i_glb = active_space_env%active_orbitals(i, 2)
490  qcschema_env%wavefunction%scf_occupations_b(i) = &
491  active_space_env%mos_active(2)%occupation_numbers(i_glb)
492  END DO
493 
494  ! beta Fock matrix
495  ALLOCATE (qcschema_env%wavefunction%scf_fock_mo_b(nmo*nmo))
496  CALL subspace_matrix_to_array(active_space_env%fock_sub(2), &
497  qcschema_env%wavefunction%scf_fock_mo_b, &
498  active_space_env%active_orbitals(:, 2), &
499  active_space_env%active_orbitals(:, 2))
500 
501  ! beta density matrix
502  ALLOCATE (qcschema_env%wavefunction%scf_density_mo_b(nmo*nmo))
503  CALL subspace_matrix_to_array(active_space_env%p_active(2), &
504  qcschema_env%wavefunction%scf_density_mo_b, &
505  active_space_env%active_orbitals(:, 2), &
506  active_space_env%active_orbitals(:, 2))
507 
508  ! beta MOs coefficients
509  ALLOCATE (qcschema_env%wavefunction%scf_orbitals_b(nao*nmo))
510  CALL subspace_matrix_to_array(active_space_env%mos_active(2)%mo_coeff, &
511  qcschema_env%wavefunction%scf_orbitals_b, &
512  (/(i, i=1, nao)/), active_space_env%active_orbitals(:, 2))
513  END IF
514 
515  ! get the alpha-alpha eri
516  ALLOCATE (qcschema_env%wavefunction%scf_eri_mo_aa(nmo**4))
517  CALL eri_to_array(active_space_env%eri, qcschema_env%wavefunction%scf_eri_mo_aa, &
518  active_space_env%active_orbitals, 1, 1)
519 
520  IF (nspins == 2) THEN
521  ! get the alpha-beta eri
522  ALLOCATE (qcschema_env%wavefunction%scf_eri_mo_ab(nmo**4))
523  CALL eri_to_array(active_space_env%eri, qcschema_env%wavefunction%scf_eri_mo_ab, &
524  active_space_env%active_orbitals, 1, 2)
525 
526  ! get the beta-beta eri
527  ALLOCATE (qcschema_env%wavefunction%scf_eri_mo_bb(nmo**4))
528  CALL eri_to_array(active_space_env%eri, qcschema_env%wavefunction%scf_eri_mo_bb, &
529  active_space_env%active_orbitals, 2, 2)
530  END IF
531 
532  !========================================================================================!
533  ! *** QCSchema model ***
534  !========================================================================================!
535 
536  DO iatom = 1, natoms
537  CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
538  CALL get_qs_kind(kind_set(ikind), basis_set=basis_set)
539 
540  basis_set_name = basis_set%name
541 
542  ! make sure that we do not run a mixed basis set
543  IF (iatom > 1) THEN
544  cpassert(basis_set_name == basis_set%name)
545  END IF
546  END DO
547  qcschema_env%wavefunction%basis_set%name = basis_set_name
548 
549  ! figure out which method was used for the calculation
550  IF (dft_control%uks) THEN
551  method = 'U'
552  ELSE IF (dft_control%roks) THEN
553  method = 'RO'
554  ELSE
555  method = 'R'
556  END IF
557 
558  hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
559  CALL section_vals_get(hfx_sections, explicit=do_hfx)
560 
561  IF (do_hfx) THEN
562  method = trim(method)//'HF'
563  ELSE IF (qcschema_env%properties%mp2) THEN
564  method = trim(method)//'MP2'
565  ELSE
566  method = trim(method)//'KS'
567  END IF
568 
569  qcschema_env%wavefunction%method = trim(method)
570 
571  !========================================================================================!
572  ! *** QCSchema root ***
573  !========================================================================================!
574 
575  ! driver
576  IF (ASSOCIATED(force)) THEN
577  qcschema_env%driver = 'gradient'
578  ELSE
579  qcschema_env%driver = 'energy'
580  END IF
581 
582  ! success
583  ! TODO: how to check if the calculation was succesful?
584  qcschema_env%success = .true.
585 
586  ! return result
587  IF (qcschema_env%success) THEN
588  IF (qcschema_env%driver == 'energy') THEN
589  ALLOCATE (qcschema_env%return_result(1))
590  qcschema_env%return_result(1) = energy%total
591  ELSE
592  ALLOCATE (qcschema_env%return_result(3*SIZE(particle_set)))
593  ! TODO: populate with forces!!
594  qcschema_env%return_result = 0.0_dp
595  END IF
596  ELSE
597  cpabort("The calculation to build the AS is unsuccessful")
598  END IF
599 
600  CALL timestop(handle)
601 
602  END SUBROUTINE qcschema_env_create
603 
604 ! **************************************************************************************************
605 !> \brief Releases the allocated memory of a qcschema environment
606 !> \param qcschema_env the qcschema environment to release
607 ! **************************************************************************************************
608  SUBROUTINE qcschema_env_release(qcschema_env)
609  TYPE(qcschema_type), INTENT(INOUT) :: qcschema_env
610 
611  IF (ALLOCATED(qcschema_env%return_result)) THEN
612  DEALLOCATE (qcschema_env%return_result)
613  END IF
614 
615  IF (ALLOCATED(qcschema_env%topology%atomic_numbers)) THEN
616  DEALLOCATE (qcschema_env%topology%atomic_numbers)
617  END IF
618 
619  IF (ALLOCATED(qcschema_env%topology%masses)) THEN
620  DEALLOCATE (qcschema_env%topology%masses)
621  END IF
622 
623  IF (ALLOCATED(qcschema_env%topology%geometry)) THEN
624  DEALLOCATE (qcschema_env%topology%geometry)
625  END IF
626 
627  IF (ALLOCATED(qcschema_env%topology%symbols)) THEN
628  DEALLOCATE (qcschema_env%topology%symbols)
629  END IF
630 
631  IF (ALLOCATED(qcschema_env%wavefunction%scf_density_mo_a)) THEN
632  DEALLOCATE (qcschema_env%wavefunction%scf_density_mo_a)
633  END IF
634 
635  IF (ALLOCATED(qcschema_env%wavefunction%scf_density_mo_b)) THEN
636  DEALLOCATE (qcschema_env%wavefunction%scf_density_mo_b)
637  END IF
638 
639  IF (ALLOCATED(qcschema_env%wavefunction%scf_fock_mo_a)) THEN
640  DEALLOCATE (qcschema_env%wavefunction%scf_fock_mo_a)
641  END IF
642 
643  IF (ALLOCATED(qcschema_env%wavefunction%scf_fock_mo_b)) THEN
644  DEALLOCATE (qcschema_env%wavefunction%scf_fock_mo_b)
645  END IF
646 
647  IF (ALLOCATED(qcschema_env%wavefunction%scf_orbitals_a)) THEN
648  DEALLOCATE (qcschema_env%wavefunction%scf_orbitals_a)
649  END IF
650 
651  IF (ALLOCATED(qcschema_env%wavefunction%scf_orbitals_b)) THEN
652  DEALLOCATE (qcschema_env%wavefunction%scf_orbitals_b)
653  END IF
654 
655  IF (ALLOCATED(qcschema_env%wavefunction%scf_eigenvalues_a)) THEN
656  DEALLOCATE (qcschema_env%wavefunction%scf_eigenvalues_a)
657  END IF
658 
659  IF (ALLOCATED(qcschema_env%wavefunction%scf_eigenvalues_b)) THEN
660  DEALLOCATE (qcschema_env%wavefunction%scf_eigenvalues_b)
661  END IF
662 
663  IF (ALLOCATED(qcschema_env%wavefunction%scf_occupations_a)) THEN
664  DEALLOCATE (qcschema_env%wavefunction%scf_occupations_a)
665  END IF
666 
667  IF (ALLOCATED(qcschema_env%wavefunction%scf_occupations_b)) THEN
668  DEALLOCATE (qcschema_env%wavefunction%scf_occupations_b)
669  END IF
670 
671  IF (ALLOCATED(qcschema_env%wavefunction%scf_eri)) THEN
672  DEALLOCATE (qcschema_env%wavefunction%scf_eri)
673  END IF
674 
675  IF (ALLOCATED(qcschema_env%wavefunction%scf_eri_mo_aa)) THEN
676  DEALLOCATE (qcschema_env%wavefunction%scf_eri_mo_aa)
677  END IF
678 
679  IF (ALLOCATED(qcschema_env%wavefunction%scf_eri_mo_bb)) THEN
680  DEALLOCATE (qcschema_env%wavefunction%scf_eri_mo_bb)
681  END IF
682 
683  IF (ALLOCATED(qcschema_env%wavefunction%scf_eri_mo_ab)) THEN
684  DEALLOCATE (qcschema_env%wavefunction%scf_eri_mo_ab)
685  END IF
686 
687  IF (ALLOCATED(qcschema_env%wavefunction%localized_orbitals_a)) THEN
688  DEALLOCATE (qcschema_env%wavefunction%localized_orbitals_a)
689  END IF
690 
691  IF (ALLOCATED(qcschema_env%wavefunction%localized_orbitals_b)) THEN
692  DEALLOCATE (qcschema_env%wavefunction%localized_orbitals_b)
693  END IF
694 
695  IF (ALLOCATED(qcschema_env%wavefunction%localized_fock_a)) THEN
696  DEALLOCATE (qcschema_env%wavefunction%localized_fock_a)
697  END IF
698 
699  IF (ALLOCATED(qcschema_env%wavefunction%localized_fock_b)) THEN
700  DEALLOCATE (qcschema_env%wavefunction%localized_fock_b)
701  END IF
702 
703  END SUBROUTINE qcschema_env_release
704 
705 ! **************************************************************************************************
706 !> \brief Updates the Fock matrix and the inactive energy in a qcschema object
707 !> \param qcschema_env the qcschema environment
708 !> \param active_space_env the active space environment with the updated data
709 ! **************************************************************************************************
710  SUBROUTINE qcschema_update_fock(qcschema_env, active_space_env)
711  TYPE(qcschema_type), INTENT(INOUT) :: qcschema_env
712  TYPE(active_space_type), INTENT(IN), POINTER :: active_space_env
713 
714  ! alpha Fock matrix
715  CALL subspace_matrix_to_array(active_space_env%fock_sub(1), &
716  qcschema_env%wavefunction%scf_fock_mo_a, &
717  active_space_env%active_orbitals(:, 1), &
718  active_space_env%active_orbitals(:, 1))
719 
720  ! beta Fock matrix
721  IF (active_space_env%nspins == 2) THEN
722  CALL subspace_matrix_to_array(active_space_env%fock_sub(2), &
723  qcschema_env%wavefunction%scf_fock_mo_b, &
724  active_space_env%active_orbitals(:, 2), &
725  active_space_env%active_orbitals(:, 2))
726  END IF
727 
728  ! update inactive energy
729  qcschema_env%properties%nuclear_repulsion_energy = active_space_env%energy_inactive
730 
731  END SUBROUTINE qcschema_update_fock
732 
733 ! **************************************************************************************************
734 !> \brief Writes a qcschema object to an hdf5 file
735 !> \param qcschema_env the qcschema environment to write to file
736 !> \param filename ...
737 ! **************************************************************************************************
738  SUBROUTINE qcschema_to_hdf5(qcschema_env, filename)
739  TYPE(qcschema_type), INTENT(IN) :: qcschema_env
740  CHARACTER(LEN=default_path_length), INTENT(IN) :: filename
741 #ifndef __HDF5
742  cpabort("CP2K was compiled without the HDF5 library")
743  mark_used(filename)
744  mark_used(qcschema_env)
745 #else
746  INTEGER :: output_unit
747  INTEGER(KIND=hdf5_id) :: file_id, group_id
748  INTEGER(KIND=int_8) :: nresult
749  TYPE(cp_logger_type), POINTER :: logger
750 
751  logger => cp_get_default_logger()
752  output_unit = cp_logger_get_default_io_unit(logger)
753 
754  ! initialize HDF5 Fortran API
755  CALL h5open()
756 
757  ! create qcschema hdf5 file
758  ! filename = TRIM(logger%iter_info%project_name) // 'hdf5'
759  CALL h5fcreate(trim(filename), file_id)
760 
761  ! !===========================================================================!
762  ! *** Root group ***
763  ! !===========================================================================!
764  ! driver
765  CALL h5awrite_fixlen_string(file_id, 'driver', trim(qcschema_env%driver))
766  ! return result
767  nresult = SIZE(qcschema_env%return_result)
768  IF (SIZE(qcschema_env%return_result) == 1) THEN
769  CALL h5awrite_double_scalar(file_id, 'return_result', qcschema_env%return_result(1))
770  ELSE
771  CALL h5awrite_double_simple(file_id, 'return_result', qcschema_env%return_result)
772  END IF
773  ! schema name
774  CALL h5awrite_fixlen_string(file_id, 'schema_name', trim(qcschema_env%topology%schema_name))
775  ! schema version
776  CALL h5awrite_integer_scalar(file_id, 'schema_version', qcschema_env%topology%schema_version)
777  ! success
778  CALL h5awrite_boolean(file_id, 'success', qcschema_env%success)
779 
780  !========================================================================================!
781  ! *** QCSchema provenance ***
782  !========================================================================================!
783  ! create the provenance group
784  CALL h5gcreate(file_id, 'provenance', group_id)
785  ! populate provenance
786  CALL h5awrite_fixlen_string(group_id, 'creator', trim(qcschema_env%provenance%creator))
787  CALL h5awrite_fixlen_string(group_id, 'routine', trim(qcschema_env%provenance%routine))
788  CALL h5awrite_fixlen_string(group_id, 'version', trim(qcschema_env%provenance%version))
789  ! close provenance group
790  CALL h5gclose(group_id)
791 
792  !========================================================================================!
793  ! *** QCSchema molecule ***
794  !========================================================================================!
795  ! create the molecule group
796  CALL h5gcreate(file_id, 'molecule', group_id)
797  ! populate molecule
798  CALL h5awrite_double_simple(group_id, 'geometry', qcschema_env%topology%geometry)
799  CALL h5awrite_integer_simple(group_id, 'atomic_numbers', qcschema_env%topology%atomic_numbers)
800  CALL h5awrite_double_simple(group_id, 'masses', qcschema_env%topology%masses)
801  CALL h5awrite_integer_scalar(group_id, 'molecular_charge', qcschema_env%topology%molecular_charge)
802  CALL h5awrite_integer_scalar(group_id, 'molecular_multiplicity', qcschema_env%topology%molecular_multiplicity)
803  CALL h5awrite_string_simple(group_id, 'symbols', qcschema_env%topology%symbols)
804 
805  CALL h5awrite_fixlen_string(group_id, 'schema_name', 'qcschema_molecule')
806  CALL h5awrite_integer_scalar(group_id, 'schema_version', 2)
807  ! close molecule group
808  CALL h5gclose(group_id)
809 
810  !========================================================================================!
811  ! *** QCSchema properties ***
812  !========================================================================================!
813  ! create the properties group
814  CALL h5gcreate(file_id, 'properties', group_id)
815  ! populate properties
816  CALL h5awrite_integer_scalar(group_id, 'calcinfo_natom', qcschema_env%properties%calcinfo_natom)
817  CALL h5awrite_integer_scalar(group_id, 'calcinfo_nbasis', qcschema_env%properties%calcinfo_nbasis)
818  CALL h5awrite_integer_scalar(group_id, 'calcinfo_nmo', qcschema_env%properties%calcinfo_nmo)
819  CALL h5awrite_integer_scalar(group_id, 'calcinfo_nalpha', qcschema_env%properties%calcinfo_nalpha)
820  CALL h5awrite_integer_scalar(group_id, 'calcinfo_nbeta', qcschema_env%properties%calcinfo_nbeta)
821 
822  ! CALL h5dwrite_double_simple(group_id, 'scf_dipole_moment', &
823  ! qcschema_env%properties%scf_dipole_moment)
824 
825  ! energies, scf, mp2, ...
826  CALL h5awrite_double_scalar(group_id, 'return_energy', qcschema_env%properties%return_energy)
827  CALL h5awrite_double_scalar(group_id, 'scf_total_energy', qcschema_env%properties%scf_total_energy)
828  CALL h5awrite_double_scalar(group_id, 'nuclear_repulsion_energy', &
829  qcschema_env%properties%nuclear_repulsion_energy)
830 
831  IF (qcschema_env%properties%scf_iterations /= 0) THEN
832  CALL h5awrite_integer_scalar(group_id, 'scf_iterations', qcschema_env%properties%scf_iterations)
833  END IF
834 
835  IF (qcschema_env%properties%scf_one_electron_energy /= 0.0_dp) THEN
836  CALL h5awrite_double_scalar(group_id, 'scf_one_electron_energy', &
837  qcschema_env%properties%scf_one_electron_energy)
838  END IF
839 
840  IF (qcschema_env%properties%scf_two_electron_energy /= 0.0_dp) THEN
841  CALL h5awrite_double_scalar(group_id, 'scf_two_electron_energy', &
842  qcschema_env%properties%scf_two_electron_energy)
843  END IF
844 
845  IF (qcschema_env%properties%scf_xc_energy /= 0.0_dp) THEN
846  CALL h5awrite_double_scalar(group_id, 'scf_xc_energy', &
847  qcschema_env%properties%scf_xc_energy)
848  END IF
849 
850  IF (qcschema_env%properties%scf_dispersion_correction_energy /= 0.0_dp) THEN
851  CALL h5awrite_double_scalar(group_id, 'scf_dispersion_correction_energy', &
852  qcschema_env%properties%scf_dispersion_correction_energy)
853  END IF
854 
855  IF (qcschema_env%properties%mp2) THEN
856  CALL h5awrite_double_scalar(group_id, 'mp2_correlation_energy', &
857  qcschema_env%properties%mp2_correlation_energy)
858  END IF
859 
860  ! close properties group
861  CALL h5gclose(group_id)
862 
863  !========================================================================================!
864  ! *** QCSchema wavefunction ***
865  !========================================================================================!
866  ! create the wavefunction group
867  CALL h5gcreate(file_id, 'wavefunction', group_id)
868 
869  CALL h5awrite_fixlen_string(group_id, 'basis', trim(qcschema_env%wavefunction%basis_set%name))
870 
871  CALL h5dwrite_double_simple(group_id, 'scf_orbitals_a', &
872  qcschema_env%wavefunction%scf_orbitals_a)
873 
874  CALL h5dwrite_double_simple(group_id, 'scf_eigenvalues_a', &
875  qcschema_env%wavefunction%scf_eigenvalues_a)
876 
877  CALL h5dwrite_double_simple(group_id, 'scf_occupations_a', &
878  qcschema_env%wavefunction%scf_occupations_a)
879 
880  CALL h5dwrite_double_simple(group_id, 'scf_fock_mo_a', &
881  qcschema_env%wavefunction%scf_fock_mo_a)
882 
883  CALL h5dwrite_double_simple(group_id, 'scf_density_mo_a', &
884  qcschema_env%wavefunction%scf_density_mo_a)
885 
886  CALL h5dwrite_double_simple(group_id, 'scf_eri_mo_aa', &
887  qcschema_env%wavefunction%scf_eri_mo_aa)
888 
889  IF (.NOT. qcschema_env%wavefunction%restricted) THEN
890  CALL h5dwrite_double_simple(group_id, 'scf_orbitals_b', &
891  qcschema_env%wavefunction%scf_orbitals_b)
892 
893  CALL h5dwrite_double_simple(group_id, 'scf_eigenvalues_b', &
894  qcschema_env%wavefunction%scf_eigenvalues_b)
895 
896  CALL h5dwrite_double_simple(group_id, 'scf_occupations_b', &
897  qcschema_env%wavefunction%scf_occupations_b)
898 
899  CALL h5dwrite_double_simple(group_id, 'scf_fock_mo_b', &
900  qcschema_env%wavefunction%scf_fock_mo_b)
901 
902  CALL h5dwrite_double_simple(group_id, 'scf_density_mo_b', &
903  qcschema_env%wavefunction%scf_density_mo_b)
904 
905  CALL h5dwrite_double_simple(group_id, 'scf_eri_mo_bb', &
906  qcschema_env%wavefunction%scf_eri_mo_bb)
907 
908  CALL h5dwrite_double_simple(group_id, 'scf_eri_mo_ba', &
909  qcschema_env%wavefunction%scf_eri_mo_ab)
910 
911  END IF
912 
913  ! close wavefunction group
914  CALL h5gclose(group_id)
915 
916  !========================================================================================!
917  ! *** QCSchema model ***
918  !========================================================================================!
919  ! create the model group
920  CALL h5gcreate(file_id, 'model', group_id)
921  CALL h5awrite_fixlen_string(group_id, 'basis', trim(qcschema_env%wavefunction%basis_set%name))
922  CALL h5awrite_fixlen_string(group_id, 'method', trim(qcschema_env%wavefunction%method))
923  ! close model group
924  CALL h5gclose(group_id)
925 
926  ! create the keywords group
927  CALL h5gcreate(file_id, 'keywords', group_id)
928  ! close keywords group
929  CALL h5gclose(group_id)
930 
931  CALL h5fclose(file_id)
932  CALL h5close()
933 #endif
934 
935  END SUBROUTINE qcschema_to_hdf5
936 
937 #ifdef __HDF5
938 ! **************************************************************************************************
939 !> \brief Reads the electron density from a qcschema hdf5 file
940 !> \param filename the path to the qcschema hdf5 file
941 !> \param qcschema_env the qcschema environment onto which it writes the density
942 ! **************************************************************************************************
943  SUBROUTINE read_pmat_from_hdf5(filename, qcschema_env)
944  CHARACTER(LEN=default_path_length), INTENT(IN) :: filename
945  TYPE(qcschema_type), INTENT(INOUT) :: qcschema_env
946 
947  INTEGER :: nmo
948  INTEGER(KIND=hdf5_id) :: file_id, group_id
949 
950  ! initialize HDF5 Fortran API
951  CALL h5open()
952 
953  ! open qcschema hdf5 file
954  CALL h5fopen(trim(filename), file_id)
955 
956  ! open the wave function group
957  CALL h5gopen(file_id, 'wavefunction', group_id)
958 
959  ! allocate the space for the array containing the density
960  nmo = qcschema_env%properties%calcinfo_nmo
961  IF (.NOT. ALLOCATED(qcschema_env%wavefunction%scf_density_mo_a)) THEN
962  ALLOCATE (qcschema_env%wavefunction%scf_density_mo_a(nmo*nmo))
963  END IF
964 
965  ! read the alpha density
966  CALL h5dread_double_simple(group_id, 'scf_density_mo_a', qcschema_env%wavefunction%scf_density_mo_a)
967 
968  IF (.NOT. qcschema_env%wavefunction%restricted) THEN
969  IF (.NOT. ALLOCATED(qcschema_env%wavefunction%scf_density_mo_b)) THEN
970  ALLOCATE (qcschema_env%wavefunction%scf_density_mo_b(nmo*nmo))
971  END IF
972  ! read the beta density
973  CALL h5dread_double_simple(group_id, 'scf_density_mo_b', qcschema_env%wavefunction%scf_density_mo_b)
974  END IF
975 
976  ! close everything
977  CALL h5gclose(group_id)
978  CALL h5fclose(file_id)
979  CALL h5close()
980 
981  END SUBROUTINE read_pmat_from_hdf5
982 
983 ! **************************************************************************************************
984 !> \brief Reads the return energy from a qcschema hdf5 file
985 !> \param filename the path to the qcschema hdf5 file
986 !> \param qcschema_env the qcschema environment onto which it writes the energy
987 ! **************************************************************************************************
988  SUBROUTINE read_return_energy_from_hdf5(filename, qcschema_env)
989  CHARACTER(LEN=default_path_length), INTENT(IN) :: filename
990  TYPE(qcschema_type), INTENT(INOUT) :: qcschema_env
991 
992  INTEGER(KIND=hdf5_id) :: file_id, group_id
993 
994  ! initialize HDF5 Fortran API
995  CALL h5open()
996 
997  ! open qcschema hdf5 file
998  CALL h5fopen(trim(filename), file_id)
999 
1000  ! open the properties group
1001  CALL h5gopen(file_id, 'properties', group_id)
1002 
1003  ! read the return energy
1004  CALL h5aread_double_scalar(group_id, 'return_energy', qcschema_env%properties%return_energy)
1005 
1006  ! close everything
1007  CALL h5gclose(group_id)
1008  CALL h5fclose(file_id)
1009  CALL h5close()
1010 
1011  END SUBROUTINE read_return_energy_from_hdf5
1012 
1013 ! **************************************************************************************************
1014 !> \brief Reads the active space energy from a qcschema file and stores it in active_space_env
1015 !> \param active_space_env ...
1016 !> \param qcschema_env ...
1017 !> \author Stefano Battaglia
1018 ! **************************************************************************************************
1019  SUBROUTINE read_active_energy_from_hdf5(active_space_env, qcschema_env)
1020  TYPE(active_space_type), POINTER :: active_space_env
1021  TYPE(qcschema_type) :: qcschema_env
1022 
1023  CHARACTER(LEN=default_path_length) :: qcschema_filename
1024 
1025  ! File name
1026  qcschema_filename = active_space_env%qcschema_filename
1027  ! read active space energy
1028  CALL read_return_energy_from_hdf5(qcschema_filename, qcschema_env)
1029 
1030  active_space_env%energy_active = qcschema_env%properties%return_energy
1031  active_space_env%energy_total = active_space_env%energy_inactive + active_space_env%energy_active
1032 
1033  END SUBROUTINE read_active_energy_from_hdf5
1034 #endif
1035 
1036 END MODULE qcschema
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition: atomic_kind_types.F:138
basis_set_types
Definition: basis_set_types.F:15
cp2k_info
some minimal info about CP2K, including its version and license
Definition: cp2k_info.F:16
cp2k_info::cp2k_version
character(len= *), parameter, public cp2k_version
Definition: cp2k_info.F:40
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition: cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
hdf5_wrapper
A wrapper around the HDF5 Fortran API.
Definition: hdf5_wrapper.F:14
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition: kinds.F:54
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
mp2_types
Types needed for MP2 calculations.
Definition: mp2_types.F:14
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
periodic_table
Periodic Table related data definitions.
Definition: periodic_table.F:28
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition: periodic_table.F:85
qcschema
The module to read/write QCSchema HDF5 files for interfacing CP2K with other programs.
Definition: qcschema.F:14
qcschema::qcschema_env_release
subroutine, public qcschema_env_release(qcschema_env)
Releases the allocated memory of a qcschema environment.
Definition: qcschema.F:609
qcschema::qcschema_env_create
subroutine, public qcschema_env_create(qcschema_env, qs_env)
Create and initialize a qcschema object from a quickstep environment.
Definition: qcschema.F:272
qcschema::qcschema_to_hdf5
subroutine, public qcschema_to_hdf5(qcschema_env, filename)
Writes a qcschema object to an hdf5 file.
Definition: qcschema.F:739
qs_active_space_types
The types needed for the calculation of active space Hamiltonians.
Definition: qs_active_space_types.F:14
qs_active_space_utils
Contains utility routines for the active space module.
Definition: qs_active_space_utils.F:14
qs_active_space_utils::eri_to_array
subroutine, public eri_to_array(eri_env, array, active_orbitals, spin1, spin2)
Copy the eri tensor for spins isp1 and isp2 to a standard 1D Fortran array.
Definition: qs_active_space_utils.F:86
qs_active_space_utils::subspace_matrix_to_array
subroutine, public subspace_matrix_to_array(source_matrix, target_array, row_index, col_index)
Copy a (square portion) of a cp_fm_type matrix to a standard 1D Fortran array.
Definition: qs_active_space_utils.F:46
qs_energy_types
Definition: qs_energy_types.F:14
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_force_types
Definition: qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_ks_types
Definition: qs_ks_types.F:15
qs_scf_types
module that contains the definitions of the scf types
Definition: qs_scf_types.F:14