Searched refs:density_guess (Results 1 – 10 of 10) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_initial_guess.F | 243 density_guess = scf_control%density_guess 262 IF (density_guess == atomic_guess) density_guess = mopac_guess 267 IF (density_guess == atomic_guess) density_guess = mopac_guess 270 IF (density_guess == atomic_guess) density_guess = core_guess 292 IF (density_guess == restart_guess) THEN 338 density_guess = restart_guess 495 IF (density_guess == random_guess) THEN 529 IF (density_guess == core_guess) THEN 615 IF (density_guess == atomic_guess) THEN 1005 IF (density_guess == mopac_guess) THEN [all …]
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H A D | scf_control_types.F | 129 INTEGER :: density_guess, mixing_method component 169 scf_control%density_guess = atomic_guess 375 CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess) 614 "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
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H A D | qs_scf_diagonalization.F | 180 ((scf_control%density_guess == core_guess) .OR. & 930 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1))) 1161 ((scf_control%density_guess == core_guess) .OR. & 1162 (scf_control%density_guess == restart_guess) .OR. & 1170 (scf_control%density_guess == core_guess) .OR. & 1171 (scf_control%density_guess == restart_guess)) THEN
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H A D | qs_scf.F | 225 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN 266 ((scf_control%density_guess .NE. history_guess) .OR. & 279 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_initial_guess.F | 229 density_guess = scf_control%density_guess 234 IF (density_guess == atomic_guess) density_guess = mopac_guess 239 IF (density_guess == atomic_guess) density_guess = mopac_guess 242 IF (density_guess == atomic_guess) density_guess = core_guess 264 IF (density_guess == restart_guess) THEN 310 density_guess = restart_guess 444 IF (density_guess == random_guess) THEN 478 IF (density_guess == core_guess) THEN 564 IF (density_guess == atomic_guess) THEN 917 IF (density_guess == mopac_guess) THEN [all …]
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H A D | scf_control_types.F | 129 INTEGER :: density_guess, mixing_method component 169 scf_control%density_guess = atomic_guess 375 CALL section_vals_val_get(scf_section, "SCF_GUESS", i_val=scf_control%density_guess) 614 "Density guess: ", ADJUSTR(TRIM(enum_i2c(enum, scf_control%density_guess))), &
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H A D | qs_scf_diagonalization.F | 180 ((scf_control%density_guess == core_guess) .OR. & 921 ((scf_control%density_guess == core_guess) .OR. (scf_env%iter_count > 1))) 1152 ((scf_control%density_guess == core_guess) .OR. & 1153 (scf_control%density_guess == restart_guess) .OR. & 1161 (scf_control%density_guess == core_guess) .OR. & 1162 (scf_control%density_guess == restart_guess)) THEN
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H A D | qs_scf.F | 224 IF ((scf_control%density_guess .EQ. history_guess) .AND. (first_step_flag)) THEN 265 ((scf_control%density_guess .NE. history_guess) .OR. & 278 ELSE IF ((scf_control%density_guess .EQ. history_guess) .AND. &
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/ |
H A D | test_dftengine.cc | 190 BOOST_AUTO_TEST_CASE(density_guess) { in BOOST_AUTO_TEST_CASE() argument
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
H A D | test_dftengine.cc | 190 BOOST_AUTO_TEST_CASE(density_guess) {
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