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Searched refs:et_coupling (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Det_coupling_types.F53 SUBROUTINE et_coupling_create(et_coupling) argument
59 ALLOCATE (et_coupling)
61 NULLIFY (et_coupling%et_mo_coeff)
62 NULLIFY (et_coupling%rest_mat)
63 et_coupling%first_run = .TRUE.
64 et_coupling%keep_matrix = .FALSE.
65 ALLOCATE (et_coupling%rest_mat(2))
115 SUBROUTINE et_coupling_release(et_coupling) argument
127 DEALLOCATE (et_coupling%et_mo_coeff)
131 DEALLOCATE (et_coupling%rest_mat)
[all …]
H A Det_coupling.F137 … CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, qs_env%et_coupling%et_mo_coeff(i)%matrix, &
145 CALL cp_dbcsr_sm_fm_multiply(qs_env%et_coupling%rest_mat(1)%matrix, &
146 qs_env%et_coupling%et_mo_coeff(i)%matrix, &
155 CALL cp_dbcsr_sm_fm_multiply(qs_env%et_coupling%rest_mat(2)%matrix, &
160 qs_env%et_coupling%et_mo_coeff(i)%matrix, &
210 Waa = qs_env%et_coupling%order_p
241 W_mat(2, 2) = qs_env%et_coupling%energy
243 a(2) = (qs_env%et_coupling%energy + qs_env%et_coupling%e1*Waa)*Sda - qs_env%et_coupling%e1*Wda
252 … WRITE (iw, '(T3,A,T60,(3X,F12.6))') 'Strength of constraint A :', qs_env%et_coupling%e1
262 CALL dbcsr_deallocate_matrix_set(qs_env%et_coupling%rest_mat)
H A Dcp_ddapc.F174 IF (qs_env%et_coupling%keep_matrix) THEN
175 IF (qs_env%et_coupling%first_run) THEN
176 NULLIFY (qs_env%et_coupling%rest_mat(1)%matrix)
177 ALLOCATE (qs_env%et_coupling%rest_mat(1)%matrix)
180 CALL dbcsr_set(qs_env%et_coupling%rest_mat(1)%matrix, 0.0_dp)
182 hmat=qs_env%et_coupling%rest_mat(1), &
184 qs_env%et_coupling%order_p = &
187 qs_env%et_coupling%keep_matrix = .FALSE.
189 NULLIFY (qs_env%et_coupling%rest_mat(2)%matrix)
190 ALLOCATE (qs_env%et_coupling%rest_mat(2)%matrix)
[all …]
H A Dqs_energy_utils.F29 USE et_coupling, ONLY: calc_et_coupling
272 qs_env%et_coupling%energy = energy%total
273 qs_env%et_coupling%keep_matrix = .TRUE.
274 qs_env%et_coupling%first_run = .TRUE.
276 qs_env%et_coupling%first_run = .FALSE.
283 qs_env%et_coupling%keep_matrix = .TRUE.
H A Dqs_environment_types.F273 TYPE(et_coupling_type), POINTER :: et_coupling component
513 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
616 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling local
751 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
907 NULLIFY (qs_env%et_coupling)
1048 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, & argument
1098 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling local
1272 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1487 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1488 CALL et_coupling_release(qs_env%et_coupling)
H A Dqs_scf_post_gpw.F1274 IF (qs_env%et_coupling%first_run) THEN
1277 ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1286 CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
H A Dqs_environment.F430 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Det_coupling_types.F53 SUBROUTINE et_coupling_create(et_coupling) argument
59 ALLOCATE (et_coupling)
61 NULLIFY (et_coupling%et_mo_coeff)
62 NULLIFY (et_coupling%rest_mat)
63 et_coupling%first_run = .TRUE.
64 et_coupling%keep_matrix = .FALSE.
65 ALLOCATE (et_coupling%rest_mat(2))
115 SUBROUTINE et_coupling_release(et_coupling) argument
127 DEALLOCATE (et_coupling%et_mo_coeff)
131 DEALLOCATE (et_coupling%rest_mat)
[all …]
H A Det_coupling.F137 … CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, qs_env%et_coupling%et_mo_coeff(i)%matrix, &
145 CALL cp_dbcsr_sm_fm_multiply(qs_env%et_coupling%rest_mat(1)%matrix, &
146 qs_env%et_coupling%et_mo_coeff(i)%matrix, &
155 CALL cp_dbcsr_sm_fm_multiply(qs_env%et_coupling%rest_mat(2)%matrix, &
160 qs_env%et_coupling%et_mo_coeff(i)%matrix, &
210 Waa = qs_env%et_coupling%order_p
241 W_mat(2, 2) = qs_env%et_coupling%energy
243 a(2) = (qs_env%et_coupling%energy + qs_env%et_coupling%e1*Waa)*Sda - qs_env%et_coupling%e1*Wda
252 … WRITE (iw, '(T3,A,T60,(3X,F12.6))') 'Strength of constraint A :', qs_env%et_coupling%e1
262 CALL dbcsr_deallocate_matrix_set(qs_env%et_coupling%rest_mat)
H A Dcp_ddapc.F174 IF (qs_env%et_coupling%keep_matrix) THEN
175 IF (qs_env%et_coupling%first_run) THEN
176 NULLIFY (qs_env%et_coupling%rest_mat(1)%matrix)
177 ALLOCATE (qs_env%et_coupling%rest_mat(1)%matrix)
180 CALL dbcsr_set(qs_env%et_coupling%rest_mat(1)%matrix, 0.0_dp)
182 hmat=qs_env%et_coupling%rest_mat(1), &
184 qs_env%et_coupling%order_p = &
187 qs_env%et_coupling%keep_matrix = .FALSE.
189 NULLIFY (qs_env%et_coupling%rest_mat(2)%matrix)
190 ALLOCATE (qs_env%et_coupling%rest_mat(2)%matrix)
[all …]
H A Dqs_energy_utils.F29 USE et_coupling, ONLY: calc_et_coupling
272 qs_env%et_coupling%energy = energy%total
273 qs_env%et_coupling%keep_matrix = .TRUE.
274 qs_env%et_coupling%first_run = .TRUE.
276 qs_env%et_coupling%first_run = .FALSE.
283 qs_env%et_coupling%keep_matrix = .TRUE.
H A Dqs_environment_types.F276 TYPE(et_coupling_type), POINTER :: et_coupling component
525 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, &
629 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling local
771 IF (PRESENT(et_coupling)) et_coupling => qs_env%et_coupling
928 NULLIFY (qs_env%et_coupling)
1078 … outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, & argument
1129 TYPE(et_coupling_type), OPTIONAL, POINTER :: et_coupling local
1311 IF (PRESENT(et_coupling)) qs_env%et_coupling => et_coupling
1538 IF (ASSOCIATED(qs_env%et_coupling)) THEN
1539 CALL et_coupling_release(qs_env%et_coupling)
H A Dqs_scf_post_gpw.F1318 IF (qs_env%et_coupling%first_run) THEN
1321 ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1330 CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
H A Dqs_environment.F446 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-ot/
H A DTEST_FILES_RESET811 # bug fix in et_coupling.F (computation of Wda)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/prettify/fprettify/fortran_tests/test_results/
H A Dexpected_results1072 cp2k/src/et_coupling.F : 2b8c706ef40ed1af355a03aef446c9196229e96f5022b7009f7ac2436cb49e33