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set initial value of no. integral and triples passes

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Edoardo Apra 2020-05-06 18:55:41 -07:00
parent 60fba49b54
commit ce4c8cd79c
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1 changed files with 6 additions and 1 deletions
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7
src/ccsd/aoccsd2.F
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@ -123,6 +123,7 @@ c gradient
integer memlimit
integer MSG_MIN_LOCAL_MEM
parameter(MSG_MIN_LOCAL_MEM=1971)
integer nkpass0
external ccsd_createg
Logical Do_Z,ccsd_createg
#ifdef USE_F90INTERFACE
@ -757,8 +758,12 @@ c we can hack the mem available (in MB)
call ga_igop(msg_cc_mem, mem_avail, 1, 'min')
c
nvpass = 1
if (.not.rtdb_get(rtdb,'ccsd:nkpass',mt_int,1,nkpass0))
& nkpass0=1
if (.not.rtdb_get(rtdb,'ccsd:nvpass',mt_int,1,nvpass))
& nvpass=1
c
7651 nkpass = 1
7651 nkpass = nkpass0
7652 kchunk = (nocc - 1)/nkpass + 1
vchunk = (nvir - 1)/nvpass + 1
c