/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | et_coupling_types.F | 53 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 D | et_coupling.F | 137 … 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 D | cp_ddapc.F | 174 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 D | qs_energy_utils.F | 29 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 D | qs_environment_types.F | 273 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 D | qs_scf_post_gpw.F | 1274 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 D | qs_environment.F | 430 IF (do_et) CALL et_coupling_create(qs_env%et_coupling)
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | et_coupling_types.F | 53 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 D | et_coupling.F | 137 … 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 D | cp_ddapc.F | 174 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 D | qs_energy_utils.F | 29 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 D | qs_environment_types.F | 276 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 D | qs_scf_post_gpw.F | 1318 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 D | qs_environment.F | 446 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 D | TEST_FILES_RESET | 811 # bug fix in et_coupling.F (computation of Wda)
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/prettify/fprettify/fortran_tests/test_results/ |
H A D | expected_results | 1072 cp2k/src/et_coupling.F : 2b8c706ef40ed1af355a03aef446c9196229e96f5022b7009f7ac2436cb49e33
|