phase_update_function

The objectives of this function are multiple:

• remove phase when fraction < 0.0

• add phase when df < 0.0 and sum_xi > 1.0 (for solution phase only)

• swap phase when n_phase = n_oxides and df < 0.0

• make sure pure phase polymorph are correctly accounted for

• update phase fraction when adding/removing phase using least square optimization

The core of the function revolves around book-keeping and the informations stored in PP_flags and SS_flags arrays

Those arrays store the state of the phases:

PP & SS_flags

SS/PP	IN	CSD	HLD	RMV	CYC	REIN
[0]	0/1	0/1	0/1	0/1	0/n	0/1
[1]	0/1	0/1	0/1	0/1	0/n	0/1
[2]	0/1	0/1	0/1	0/1	0/n	0/1
.	0/1	0/1	0/1	0/1	0/n	0/1
[m/n]	0/1	0/1	0/1	0/1	0/n	0/1

• IN: allowed phase (satisfying bulk rock constraints)

• CSD: considered phase (part of the active set of phases)

• HLD: on hold (not in the active set but still scanned at every iteration)

• RMV: removed (not considered anymore)

• CYC: number of cycle

• REIN: phase reintroduced

NOTES: 22/06/2021 -> This function should be reworked to make it more efficient/readable

int cmp_dbl(const void *a, const void *b)

compare double function

int cmp_int(const void *a, const void *b)

compare int function

global_variable check_PC(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

check PC driving force and add phase if below hyperplane

global_variable check_PC_driving_force(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

checks if the pseudocompounds generated during the levelling stage yield a negative driving force

global_variable phase_merge_function(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

Merge solution phase routine

global_variable phase_act2hold(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

from active to hold function

global_variable phase_hold2rmv(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

from active to hold function

global_variable phase_hold2act(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

from active to hold function

global_variable phase_update_function(bulk_info z_b, global_variable gv, PP_ref *PP_ref_db, SS_ref *SS_ref_db, csd_phase_set *cp)

main phase update routine