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Searched refs:xas_estate (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_restart.F173 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
302 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
336 WRITE (rst_unit) xas_estate
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
489 ic_max = xas_estate
499 IF (ic_max /= xas_estate) THEN
500 ir_max = xas_estate
501 xas_estate = ic_max
502 occupation_numbers(xas_estate) = occ_estate
507 iP_energy = eigenvalues(xas_estate)
[all …]
H A Dxas_env_types.F76 INTEGER :: nao, exc_state, xas_estate component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
190 INTEGER, INTENT(OUT), OPTIONAL :: xas_estate, nexc_atoms, nexc_search, & local
206 IF (PRESENT(xas_estate)) xas_estate = xas_env%xas_estate
257 xas_estate, xas_nelectron, homo_occ, scf_env, scf_control) argument
264 INTEGER, INTENT(IN), OPTIONAL :: xas_estate local
282 IF (PRESENT(xas_estate)) xas_env%xas_estate = xas_estate
H A Dqs_mo_occupation.F67 xas_estate local
94 xas_estate = -1
113 smear%electronic_temperature, 1._dp, xas_estate, occ_estate)
409 nomo, xas_estate local
430 xas_estate = -1
433 …xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=xas_estate)
438 IF (xas_estate > 0) mo_set%occupation_numbers(xas_estate) = occ_estate
548 i_first = xas_estate + 1
562 smear%electronic_temperature, mo_set%maxocc, xas_estate, occ_estate)
571 … smear%electronic_temperature, mo_set%maxocc, lengthscale, xas_estate, occ_estate)
H A Dxas_tp_scf.F406 nexc_search, nmo, nvirtual2, uno_iter, xas_estate local
459 nvirtual2=nvirtual2, xas_estate=xas_estate, &
545 xas_estate = my_state
549 CALL cp_fm_get_submatrix(mo_coeff, vecbuffer, 1, xas_estate, &
H A Dxas_methods.F350 CALL set_xas_env(xas_env=xas_env, xas_estate=-1, homo_occ=xas_control%xes_homo_occupation)
439 CALL set_xas_env(xas_env=xas_env, xas_estate=state_to_be_excited)
1042 nvirtual, output_unit, xas_estate local
1066 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, xas_estate=xas_estate, &
1087 sp_em, sp_ab, xas_estate, nvirtual, my_spin)
1098 sp_em, sp_ab, xas_estate, nvirtual, my_spin)
1106 CALL xas_write(sp_em, sp_ab, xas_estate, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_restart.F173 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
302 CALL get_xas_env(xas_env=xas_env, occ_estate=occ_estate, xas_estate=xas_estate, &
336 WRITE (rst_unit) xas_estate
467 xas_estate=xas_estate, occ_estate=occ_estate, spin_channel=my_spin)
489 ic_max = xas_estate
499 IF (ic_max /= xas_estate) THEN
500 ir_max = xas_estate
501 xas_estate = ic_max
502 occupation_numbers(xas_estate) = occ_estate
507 iP_energy = eigenvalues(xas_estate)
[all …]
H A Dxas_env_types.F76 INTEGER :: nao, exc_state, xas_estate component
159 … stogto_overlap, occ_estate, xas_nelectron, xas_estate, nexc_atoms, nexc_search, spin_channel, & argument
190 INTEGER, INTENT(OUT), OPTIONAL :: xas_estate, nexc_atoms, nexc_search, & local
206 IF (PRESENT(xas_estate)) xas_estate = xas_env%xas_estate
257 xas_estate, xas_nelectron, homo_occ, scf_env, scf_control) argument
264 INTEGER, INTENT(IN), OPTIONAL :: xas_estate local
282 IF (PRESENT(xas_estate)) xas_env%xas_estate = xas_estate
H A Dqs_mo_occupation.F67 xas_estate local
94 xas_estate = -1
113 smear%electronic_temperature, 1._dp, xas_estate, occ_estate)
365 xas_estate local
385 xas_estate = -1
388 …xas_env(xas_env=xas_env, xas_nelectron=xas_nelectron, occ_estate=occ_estate, xas_estate=xas_estate)
393 IF (xas_estate > 0) mo_set%occupation_numbers(xas_estate) = occ_estate
449 i_first = xas_estate + 1
463 smear%electronic_temperature, mo_set%maxocc, xas_estate, occ_estate)
472 … smear%electronic_temperature, mo_set%maxocc, lengthscale, xas_estate, occ_estate)
H A Dxas_tp_scf.F406 nexc_search, nmo, nvirtual2, uno_iter, xas_estate local
459 nvirtual2=nvirtual2, xas_estate=xas_estate, &
545 xas_estate = my_state
549 CALL cp_fm_get_submatrix(mo_coeff, vecbuffer, 1, xas_estate, &
H A Dxas_methods.F350 CALL set_xas_env(xas_env=xas_env, xas_estate=-1, homo_occ=xas_control%xes_homo_occupation)
439 CALL set_xas_env(xas_env=xas_env, xas_estate=state_to_be_excited)
1042 nvirtual, output_unit, xas_estate local
1066 CALL get_xas_env(xas_env=xas_env, all_vectors=all_vectors, xas_estate=xas_estate, &
1087 sp_em, sp_ab, xas_estate, nvirtual, my_spin)
1098 sp_em, sp_ab, xas_estate, nvirtual, my_spin)
1106 CALL xas_write(sp_em, sp_ab, xas_estate, &