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support FREEZE directive

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This commit is contained in:
Robert Harrison 1997-07-29 21:00:19 +00:00
parent 33d5642216
commit ee89e1d7c3
2 changed files with 33 additions and 16 deletions
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22
src/ccsd/ccsd_driver.F
View file

@ -1,5 +1,5 @@
subroutine ccsd_driver( rtdb, geom, basis, movecs_in )
C $Id: ccsd_driver.F,v 2.19 1997-07-29 17:19:01 d3g681 Exp $
C $Id: ccsd_driver.F,v 2.20 1997-07-29 21:00:18 d3g681 Exp $
implicit none
#include "mafdecls.fh"
#include "global.fh"
@ -145,10 +145,22 @@ c
c
c Get frozen core & virtual offsets
c
if (.not.rtdb_get(rtdb,'occ_frozen',MT_INT,1,occ_frozen))
$ occ_frozen = 0
if (.not.rtdb_get(rtdb,'vir_frozen',MT_INT,1,vir_frozen))
$ vir_frozen = 0
if (rtdb_get(rtdb,'ccsd:frozen core:freeze by atoms',mt_log, 1,
$ status)) then
if (.not. geom_num_core(geom,occ_frozen))
$ call errquit('ccsd: geom_num_core?',0)
else if (rtdb_get(rtdb, 'ccsd:frozen core', MT_INT, 1,
$ occ_frozen)) then
else
if (.not.rtdb_get(rtdb,'occ_frozen',MT_INT,1,occ_frozen))
$ occ_frozen = 0
occ_frozen = 0
endif
if (.not.rtdb_get(rtdb, 'ccsd:frozen virtual', MT_INT, 1,
$ vir_frozen)) then
if (.not.rtdb_get(rtdb,'vir_frozen',MT_INT,1,vir_frozen))
$ vir_frozen = 0
endif
c
c Set index ranges
c

27
src/ccsd/ccsd_input.F
View file

@ -1,5 +1,5 @@
subroutine ccsd_input(rtdb)
C $Id: ccsd_input.F,v 2.5 1997-06-05 17:45:40 gg502 Exp $
C $Id: ccsd_input.F,v 2.6 1997-07-29 21:00:19 d3g681 Exp $
implicit none
#include "inp.fh"
#include "mafdecls.fh"
@ -14,7 +14,7 @@ c
c
integer ind ! Index of matched directive
integer num_dirs ! No. of known directives
parameter (num_dirs = 15)
parameter (num_dirs = 16)
character*8 dirs(num_dirs)
character*255 test
integer maxit, iprt, MaxDIIS
@ -26,7 +26,7 @@ C
data dirs /'maxiter','thresh','tol2e','iprt',
$ 'print','noprint',
$ 'doa', 'dob', 'dog', 'doh', 'dojk', 'dos', 'dod',
$ 'diisbas', 'end'/
$ 'diisbas', 'freeze', 'end'/
c
10 if (.not. inp_read()) call errquit
$ ('ccsd_input: inp_read failed', 0)
@ -36,7 +36,7 @@ c
$ call errquit('ccsd_input: unknown directive', 0)
c
goto (100, 200, 300, 400, 500, 600,
$ 700, 705, 710, 715, 720, 725, 730, 800, 9999) ind
$ 700, 800, 900, 1000, 1100, 1200, 1300, 1400, 1500, 9999) ind
call errquit('ccsd_input: unimplemented directive', ind)
c
c Maximum iterations
@ -88,7 +88,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:doa', MT_Int, NGiven,
$ IList)) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
705 Continue ! dob
800 Continue ! dob
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -96,7 +96,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:dob', MT_Int, NGiven,
$ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
710 Continue ! dog
900 Continue ! dog
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -104,7 +104,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:dog', MT_Int, NGiven,
$ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
715 Continue ! doh
1000 Continue ! doh
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -112,7 +112,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:doh', MT_Int, NGiven,
$ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
720 Continue ! dojk
1100 Continue ! dojk
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -120,7 +120,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:dojk', MT_Int, NGiven,
$ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
725 Continue ! dos
1200 Continue ! dos
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -128,7 +128,7 @@ C
If ( .NOT. RTDB_Put( RTDB, 'ccsd:dos', MT_Int, NGiven,
$ IList) ) Call ErrQuit('ccsd: rtdb_put failed', 0)
Goto 10
730 Continue ! dod
1300 Continue ! dod
if ( .not. Inp_IList(LenDbg, IList, Ngiven) ) Call ErrQuit(
$ 'ccsd: bad format for debugging term switch', 0)
If ( NGiven .ne. LenDbg ) Call ErrQuit(
@ -139,12 +139,17 @@ C
C
C Maximum size of DIIS basis
C
800 if (.not. inp_i(maxdiis)) call errquit
1400 if (.not. inp_i(maxdiis)) call errquit
$ ('ccsd_input: failed reading maxdiis', 0)
if (.not. rtdb_put(rtdb, 'ccsd:maxdiis', mt_int, 1, maxdiis))
$ call errquit('ccsd-input: rtdb_put failed', 0)
goto 10
c
c Freeze
c
1500 call freeze_input(rtdb,'ccsd')
goto 10
c
c end
c
9999 continue