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dump MP2 numerator & denominator

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using the print option dumpabij
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edoapra 2026-02-09 16:03:42 -08:00
parent f75be727ff
commit 7b213bbd45
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1 changed files with 17 additions and 0 deletions
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17
src/mp2_grad/mp2_make_tuhf.F
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@ -50,6 +50,7 @@ c
parameter (eps=1d-14)
c
logical otdebug
logical dumpabij
logical do_mirra,do_mirrb,do_mirr
integer g_ta_mirr,g_tb_mirr,g_ta_org,g_tb_org
logical util_mirrmat,tuhfreplicated
@ -58,12 +59,14 @@ c
external util_mirrmem
c
integer l_ia_uv, k_ia_uv, l_tmp, k_tmp, l_ia_jb, k_ia_jb
character*255 dumpabij_fn
double precision ddot
external ddot
c
#include "bitops.fh"
c
otdebug = util_print('tdebug',print_debug)
dumpabij = util_print('dumpabij',print_never)
c
eaa=0.0d0
eab=0.0d0
@ -133,6 +136,11 @@ c
endif
tunitptra=1
tunitptrb=1
if(dumpabij) then
call util_file_name('dumpabij',.false.,.true.,dumpabij_fn)
write(6,*)' dumpabij filename', dumpabij_fn
open(90, status='unknown', form='formatted', file=dumpabij_fn)
endif
do i=oseg_lo,oseg_hi
symi=irs_a(i)
call ga_zero(g_t_a)
@ -260,11 +268,16 @@ c
$ -eval_a(i)-eval_a(j)
t=dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))/denom
if(abs(t).lt.eps)t=0.0d0
if(dumpabij.and.t.gt.0d0)
D write(90,9012) i, j, a_a, b,
N t*denom,
D denom
c
eaa=eaa+t*t*denom
dbl_mb(counta+k_ia_jb+j-sym_lo_oa(symj))=t
enddo
counta=counta+(sym_hi_oa(symj)-sym_lo_oa(symj)+1)
9012 format(1x,4i6,2(1pe15.7))
endif
enddo
if(task.eq.'gradient' .and. counta.gt.0)then
@ -294,6 +307,10 @@ c
$ -eval_a(i)-eval_b(j)
t=dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))/denom
if(abs(t).lt.eps)t=0.0d0
if(dumpabij.and.t.gt.0d0)
D write(90,9012) i, j, a_a, b,
N t*denom,
D denom
eab=eab+t*t*denom
dbl_mb(countb+k_ia_jb+j-sym_lo_ob(symj))=t
enddo