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Merge pull request #1050 from edoapra/compilers-august-2024

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fix for bsse and so-dft
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NWChem: Open Source High-Performance Computational Chemistry 2024-11-22 20:30:24 -08:00 • committed by GitHub
commit 0723d20b01
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3 changed files with 28 additions and 3 deletions
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2
QA/doqmtests.mpi
View file

@ -728,6 +728,8 @@ let "myexit+=$?"
let "myexit+=$?"
./runtests.mpi.unix procs $np p2ta-vem
let "myexit+=$?"
./runtests.mpi.unix procs $np bsse_sodft
let "myexit+=$?"
if [[ "$what" != "flaky" ]]; then
echo
echo "the number of failed tests is" $myexit

16
src/nwdft/util/dft_genutils.F
View file

@ -42,7 +42,7 @@ C
$ pname//" only valid for double precision matricies", 0, 0)
if (n1 .ne. n2)
$ call errquit (pname//"n1 must equal n2")
$ call errquit (pname//"n1 must equal n2",0,0)
C
C Do all work on processor 0.
C
@ -131,7 +131,7 @@ C
$ pname//" only valid for double precision matricies", 0, 0)
C
if (n1 .ne. n2)
$ call errquit (pname//"n1 must equal n2")
$ call errquit (pname//"n1 must equal n2",0,0)
C
C Do all work on processor 0.
C
@ -238,3 +238,15 @@ c
return
end
c $Id$
subroutine dft_forceatomic(rtdb)
implicit none
integer rtdb
#include "cdft.fh"
#include "rtdb.fh"
#include "errquit.fh"
movecs_in='atomic'
if (.not. rtdb_cput(rtdb, 'dft:input vectors', 1, movecs_in))
$ call errquit(' dft_forceatomic: rtdb_cput',0,RTDB_ERR)
write(6,*) ' force mos in ',movecs_in
return
end

13
src/task/task_bsse.F
View file

@ -434,6 +434,7 @@ c
c: multiplicity
c: density methods
if ( theory(1:lentheo).eq.'dft' .or.
$ theory(1:lentheo).eq.'sodft'.or.
$ theory(1:lentheo).eq.'tddft') then
if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, mult))
$ call errquit('bsse_param: rtdb_put of mult failed',
@ -441,6 +442,7 @@ c: density methods
c: wavefuntion methods
elseif( theory(1:lentheo).ne.'dft' .and.
$ theory(1:lentheo).ne.'sodft'.and.
$ theory(1:lentheo).ne.'tddft') then
if (.not. rtdb_put(rtdb,'scf:nopen', MT_INT, 1, mult-1))
$ call errquit('bsse_param: rtdb_put of nopen failed',
@ -905,6 +907,7 @@ c: take supermolecule total charge
c: multiplicity
c: density methods
if ( theory(1:lentheo).eq.'dft' .or.
$ theory(1:lentheo).eq.'sodft'.or.
$ theory(1:lentheo).eq.'tddft') then
if (.not. rtdb_get(rtdb, 'dft:mult', mt_int, 1, m_spr))
$ call errquit('bsse_energy: rtdb_get of mult failed',
@ -912,6 +915,7 @@ c: density methods
c: wavefuntion methods
elseif( theory(1:lentheo).ne.'dft' .and.
$ theory(1:lentheo).ne.'sodft'.and.
$ theory(1:lentheo).ne.'tddft') then
if (.not. rtdb_get(rtdb,'scf:nopen', MT_INT, 1, m_spr))
$ call errquit('bsse_energy: rtdb_get of nopen failed',
@ -921,7 +925,11 @@ c: wavefuntion methods
c
c: name of the original movecs
if(theory(1:lentheo).eq.'dft' .or.
if(theory(1:lentheo).eq.'sodft') then
vec_dbo= 'dft:output vectors'
vec_dbi= 'atomic'
call dft_forceatomic(rtdb)
elseif(theory(1:lentheo).eq.'dft' .or.
$ theory(1:lentheo).eq.'tddft') then
vec_dbo= 'dft:output vectors'
vec_dbi= 'dft:input vectors'
@ -966,6 +974,7 @@ c
call bsse_param(rtdb, mmon(j), qmon(j), j_mon_name, input(i),
$ theory)
c
if(theory(1:lentheo).eq.'sodft') call dft_forceatomic(rtdb)
c:evaluate energy
if (.not. task_energy_doit(rtdb,theory, mon_energy(i)))
$ call
@ -1028,6 +1037,7 @@ c: multiplicity
c: density methods
if ( theory(1:lentheo).eq.'dft' .or.
$ theory(1:lentheo).eq.'sodft'.or.
$ theory(1:lentheo).eq.'tddft') then
if (.not. rtdb_put(rtdb, 'dft:mult', mt_int, 1, m_spr))
@ -1037,6 +1047,7 @@ c: density methods
c: wavefuntion methods
elseif( theory(1:lentheo).ne.'dft' .and.
$ theory(1:lentheo).ne.'sodft'.and.
$ theory(1:lentheo).ne.'tddft') then
if (.not. rtdb_put(rtdb,'scf:nopen', MT_INT, 1, m_spr))