/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_restart.F | 119 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 210 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 211 eig_read = 0.0_dp 214 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 215 eigenvalues(1:nmo) = eig_read(1:nmo) 224 DEALLOCATE (eig_read, occ_read)
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H A D | qs_loc_utils.F | 1047 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 1137 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 1138 eig_read = 0.0_dp 1140 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 1143 ALLOCATE (eig_read(nmo_read)) 1144 eig_read = 0.0_dp 1145 READ (rst_unit) eig_read(1:nmo_read) 1158 mos(ispin)%mo_set%eigenvalues(1:nmo) = eig_read(1:nmo) 1160 DEALLOCATE (eig_read, occ_read) 1162 evals(ispin)%array(1:nmo) = eig_read(1:nmo) [all …]
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H A D | qs_mo_io.F | 691 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 788 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 789 eig_read = 0.0_dp 802 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 803 mos(ispin)%mo_set%eigenvalues(1:nmo) = eig_read(1:nmo) 805 DEALLOCATE (eig_read, occ_read)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_restart.F | 119 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 210 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 211 eig_read = 0.0_dp 214 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 215 eigenvalues(1:nmo) = eig_read(1:nmo) 224 DEALLOCATE (eig_read, occ_read)
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H A D | qs_loc_utils.F | 1019 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 1109 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 1110 eig_read = 0.0_dp 1112 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 1115 ALLOCATE (eig_read(nmo_read)) 1116 eig_read = 0.0_dp 1117 READ (rst_unit) eig_read(1:nmo_read) 1130 mos(ispin)%mo_set%eigenvalues(1:nmo) = eig_read(1:nmo) 1132 DEALLOCATE (eig_read, occ_read) 1134 evals(ispin)%array(1:nmo) = eig_read(1:nmo) [all …]
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H A D | qs_mo_io.F | 691 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read local 788 ALLOCATE (eig_read(nmo_read), occ_read(nmo_read)) 789 eig_read = 0.0_dp 802 READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read) 803 mos(ispin)%mo_set%eigenvalues(1:nmo) = eig_read(1:nmo) 805 DEALLOCATE (eig_read, occ_read)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | io_epw.f90 | 120 USE epwcom, ONLY : nbndsub, vme, eig_read, etf_mem 181 IF (eig_read) OPEN(UNIT = iunksdata, FILE = 'ksdata.fmt') 203 IF (eig_read) WRITE (iunksdata,*) chw_ks(ibnd, jbnd, irk) 253 IF (eig_read) CLOSE(iunksdata) 267 USE epwcom, ONLY : nbndsub, vme, eig_read, etf_mem, lifc 334 IF (eig_read) OPEN(UNIT = iunksdata, FILE = 'ksdata.fmt', STATUS = 'old', IOSTAT = ios) 335 IF (eig_read .AND. ios /= 0) CALL errore ('epw_read', 'error opening ksdata.fmt', iunksdata) 377 IF (eig_read) READ(iunksdata,*) chw_ks(ibnd, jbnd, irk) 403 IF (eig_read) CALL mp_bcast(chw_ks, ionode_id, world_comm)
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H A D | ephblochkq.f90 | 30 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 141 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 312 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 479 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 647 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, &
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H A D | epwcom.f90 | 84 LOGICAL :: eig_read variable
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H A D | epw_readin.f90 | 34 num_iter, dis_froz_max, fsthick, dis_froz_min, eig_read, & 134 eig_read, wepexst, epexst, vme, & local 414 eig_read = .FALSE.
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H A D | ephwann_shuffle_mem.f90 | 34 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 418 IF (eig_read) THEN 687 IF (ABS(efnew - ef) * ryd2eV > 0.250d0 .AND. (.NOT. eig_read)) & 1178 IF (eig_read) THEN 1197 IF (eig_read) THEN
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H A D | elphon_shuffle_wrap.f90 | 49 nbndsub, iswitch, kmaps, eig_read, dvscf_dir, & 259 IF (eig_read) THEN 294 IF (eig_read) THEN
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H A D | bcast_epw_input.f90 | 23 eliashberg, elecselfen, eig_read, plselfen, & 106 CALL mp_bcast(eig_read , meta_ionode_id, world_comm)
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H A D | ephwann_shuffle.f90 | 30 vme, eig_read, ephwrite, nkf1, nkf2, nkf3, & 441 IF (eig_read) THEN 731 IF (ABS(efnew - ef) * ryd2eV > 0.250d0 .AND. (.NOT. eig_read)) & 1261 IF (eig_read) THEN 1280 IF (eig_read) THEN
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H A D | wan2bloch.f90 | 873 USE epwcom, ONLY : eig_read, use_ws 963 IF (eig_read) THEN 994 USE epwcom, ONLY : eig_read, use_ws 1188 IF (eig_read) THEN
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H A D | grid.f90 | 32 rand_k, rand_nk, mp_mesh_k, system_2d, eig_read, vme 292 IF (vme .AND. eig_read) THEN 346 rand_k, rand_nk, mp_mesh_k, system_2d, eig_read, vme 553 IF (vme .AND. eig_read) THEN
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H A D | pw2wan2epw.f90 | 772 USE epwcom, ONLY : eig_read 815 IF (eig_read) THEN
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