/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_restart.F | 173 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 …]
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H A D | xas_env_types.F | 76 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
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H A D | qs_mo_occupation.F | 67 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)
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H A D | xas_tp_scf.F | 406 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, &
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H A D | xas_methods.F | 350 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_restart.F | 173 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 …]
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H A D | xas_env_types.F | 76 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
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H A D | qs_mo_occupation.F | 67 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)
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H A D | xas_tp_scf.F | 406 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, &
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H A D | xas_methods.F | 350 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, &
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