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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_initial_guess.F243 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 …]
H A Dscf_control_types.F129 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))), &
H A Dqs_scf_diagonalization.F180 ((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
H A Dqs_scf.F225 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. &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_initial_guess.F229 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 …]
H A Dscf_control_types.F129 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))), &
H A Dqs_scf_diagonalization.F180 ((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
H A Dqs_scf.F224 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. &
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/
H A Dtest_dftengine.cc190 BOOST_AUTO_TEST_CASE(density_guess) { in BOOST_AUTO_TEST_CASE() argument
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/
H A Dtest_dftengine.cc190 BOOST_AUTO_TEST_CASE(density_guess) {