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imom input option

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edoapra 2024-03-06 16:45:14 -08:00
parent 5e6e989ac1
commit ca3519ef50
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GPG key ID: 9E6A0B70826967BA
3 changed files with 1400 additions and 1384 deletions
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7
QA/tests/dft_boron_imom/dft_boron_imom.nw
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@ -20,20 +20,19 @@ end
task dft
dft
max_ovl
imom
mult 2
xc hfexch
vectors input boron_ground.mos swap alpha 8 3 output boron_imom.mos
convergence lshift 0. density 1d-9
end
set dft:imom t
task dft
dft
vectors input boron_ground.mos swap alpha 8 3 output boron_mom.mos
max_ovl
end
set dft:imom f
task dft
task dft

2760
QA/tests/dft_boron_imom/dft_boron_imom.out
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File diff suppressed because it is too large Load diff

17
src/nwdft/input_dft/dft_input.F
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@ -30,7 +30,7 @@ c
integer num_dirs ! No. of known directives
cc AJL/Begin/FDE
c parameter (num_dirs = 48)
parameter (num_dirs = 54)
parameter (num_dirs = 55)
cc AJL/End
character*12 dirs(num_dirs)
character*255 test
@ -96,7 +96,7 @@ c xps variables
$ 'frozemb', 'frozemb_xc', 'frozemb_ts',
$ 'cgmin','nocgmin','tol2e','ri-scf','lock',
$ 'rodft','fukui','maxiter','vspec','xps','xdm',
$ 'densmat','adft','freecdfit','end'/
$ 'densmat','adft','freecdfit','imom','end'/
c
c Qin / cdft
integer nconstr
@ -151,7 +151,7 @@ c
$ 2700, 2800, 2900, 3000, 3100, 3200, 3300, 3400,
$ 3500, 3520, 3530,
$ 3600, 3600, 3700, 3800, 3900, 4000, 4100, 4200, 4300,
$ 4400, 4500, 4600, 4700, 4800, 9999) ind
$ 4400, 4500, 4600, 4700, 4800, 4900, 9999) ind
call errquit('dft_input: unimplemented directive', ind,
& INPUT_ERR)
@ -274,6 +274,8 @@ c
1000 lmaxov = .true.
if (.not. rtdb_put(rtdb, 'dft:max_ovl', mt_log, 1, lmaxov))
& call errquit('dft_input: rtdb_put failed', 1000, RTDB_ERR)
if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .false.))
& call errquit('dft_input: rtdb_put failed',1001, RTDB_ERR)
c
goto 10
c
@ -1013,6 +1015,15 @@ c Only meaningful with a CD basis available
if (.not.rtdb_put(rtdb,'dft:freecdfit', mt_log, 1, .true.))
& call errquit('dft_input: rtdb_put failed',4800, RTDB_ERR)
goto 10
c
c IMOM aka max_ovl with initial M.O.s
c
4900 continue
if (.not.rtdb_put(rtdb,'dft:imom', mt_log, 1, .true.))
& call errquit('dft_input: rtdb_put failed',4900, RTDB_ERR)
if (.not.rtdb_put(rtdb,'dft:max_ovl', mt_log, 1, .true.))
& call errquit('dft_input: rtdb_put failed',4901, RTDB_ERR)
goto 10
c
9999 continue
c