1@SET RESTART_WFN          TRUE
2@SET WFN_FILE_1           He2-cdft-alphabeta-diag-1-1_0.wfn
3@SET WFN_FILE_2           He2-cdft-alphabeta-diag-2-1_0.wfn
4@SET PROJECT_NAME         He2-mixed-cdft-alphabeta-diag-1
5@SET NAME                 ${PROJECT_NAME}
6
7@SET WRITE_WFN            0
8@SET CHARGE               1
9@SET WRITE_CUBE           FALSE
10@SET XYZFILE              He2.xyz
11
12@SET BECKE_ACTIVE         TRUE
13@SET BECKE_FRAGMENT       FALSE
14@SET MAX_SCF              200
15! He+ H
16@SET BECKE_TARGET_1       0.0
17@SET BECKE_STR_1          -0.430774801634
18@SET BECKE_TARGET_1_2     1.0
19@SET BECKE_STR_1_2        -90.000002664862
20! He H+
21@SET BECKE_TARGET_2       0.0
22@SET BECKE_STR_2          0.430774801634
23@SET BECKE_TARGET_2_2     -1.0
24@SET BECKE_STR_2_2        89.999997335137
25
26@SET BECKE_GLOBAL_CUTOFF  TRUE
27@SET BECKE_CUTOFF_ELEMENT FALSE
28
29@SET BECKE_ADJUST_SIZE    FALSE
30
31@SET BECKE_ATOMIC_CHARGES TRUE
32
33@SET BECKE_CAVITY_CONFINE TRUE
34@SET BECKE_CAVITY_SHAPE   VDW
35@SET BECKE_CAVITY_PRINT   FALSE
36
37@SET BECKE_SHOULD_SKIP    TRUE
38
39@SET BECKE_IN_MEMORY      TRUE
40
41@SET NGROUPS              1
42
43@SET OPTIMIZER            NEWTON
44@SET JACOBIAN_TYPE        FD1
45@SET JACOBIAN_FREQ_1      2
46@SET JACOBIAN_FREQ_2      1
47@SET BROYDEN_TYPE         BT1
48
49@SET RESTART_JACOBIAN     TRUE
50@SET JACOB_VEC1           +120000000.0
51@SET JACOB_VEC2           0.0
52@SET JACOB_VEC3           0.0
53@SET JACOB_VEC4           -90.0
54
55&GLOBAL
56  PROJECT ${PROJECT_NAME}
57  RUN_TYPE ENERGY
58  PRINT_LEVEL MEDIUM
59&END GLOBAL
60
61&MULTIPLE_FORCE_EVALS
62  FORCE_EVAL_ORDER 2 3
63  MULTIPLE_SUBSYS F
64&END
65
66&FORCE_EVAL
67  METHOD MIXED
68  &MIXED
69    MIXING_TYPE MIXED_CDFT
70    NGROUPS  ${NGROUPS}
71    &MIXED_CDFT
72      LAMBDA 1.0
73      COUPLING 1
74      LOWDIN TRUE
75      ! Threshold for determining which MOs to include in coupling calculation
76      EPS_OCCUPIED 1.0E-2
77      ! Use SVD to invert MO overlap matrix. This is recommended with fractionally occupied MOs
78      ! because it allows nearly orthogonal MOs to be removed from the coupling calculation
79      ! (i.e. we calculate the pseudoinverse)
80      EPS_SVD 1.0E-8
81      ! By default, MOs get scaled with occupation numbers before coupling calculation
82      ! SCALE_WITH_OCCUPATION_NUMBERS FALSE
83      &PRINT
84        &PROGRAM_RUN_INFO
85          ! Print MO overlap eigenvalues/singular values
86          ! Useful for determing how changing the values of EPS_OCCUPIED/SVD
87          ! and SCALE_WITH_OCCUPATION_NUMBERS affect the value of the MO overlap
88          MO_OVERLAP_EIGENVALUES
89        &END
90      &END PRINT
91    &END MIXED_CDFT
92    &PRINT
93      &PROGRAM_RUN_INFO
94      &END
95    &END PRINT
96  &END MIXED
97  @include subsys.inc
98&END FORCE_EVAL
99
100&FORCE_EVAL
101  METHOD QS
102  @SET BECKE_STR    ${BECKE_STR_1}
103  @SET BECKE_STR2   ${BECKE_STR_1_2}
104  @SET BECKE_TARGET ${BECKE_TARGET_1}
105  @SET BECKE_TARGET2 ${BECKE_TARGET_1_2}
106  @SET PROJECT_NAME ${NAME}-state1
107  @SET WFN_FILE     ${WFN_FILE_1}
108  @include dft-common-params-alphabeta.inc
109&END FORCE_EVAL
110
111
112&FORCE_EVAL
113  METHOD QS
114  @SET BECKE_STR    ${BECKE_STR_2}
115  @SET BECKE_STR2   ${BECKE_STR_2_2}
116  @SET BECKE_TARGET ${BECKE_TARGET_2}
117  @SET BECKE_TARGET2 ${BECKE_TARGET_2_2}
118  @SET PROJECT_NAME ${NAME}-state2
119  @SET WFN_FILE     ${WFN_FILE_2}
120  @include dft-common-params-alphabeta.inc
121&END FORCE_EVAL
122