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edoapra 2023-07-14 23:15:51 -07:00
parent 898ac9dd03
commit d1dee0de6d
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1 changed files with 19 additions and 9 deletions
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28
src/ddscf/fock_xc.F
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@ -182,7 +182,8 @@ c
dims(1) = 2*nfock_xc+2
endif
if (.not.MA_alloc_Get(MT_int,dims(1),'XCDens',lgxcd,igxcd))
& call errquit('fock_xc: cannot allocate xcdens',0, MA_ERR)
& call errquit('fock_xc: cannot allocate xcdens',0, MA_ERR)
#ifdef GXCD
c
c alpha bit
c
@ -207,6 +208,7 @@ c
N nbf_ao,geom,ao_bas_han)
enddo
endif
#endif
c Daniel (1-10-13): We will need to do things differently for TDDFT
c gradients because we are (possibly) feeding in density matrices for
c many excited states.
@ -242,7 +244,7 @@ c -----------------------
D nbf_ao,geom,ao_bas_han,nfock_xc,ndens)
g_dens_save(1)=g_dens(1)
g_dens(1)=g_dens_3d
#ifdef DEBUG
#ifdef DEBUG
alo(1) = 1
ahi(1) = nbf_ao
blo(1) = nfock_xc+1
@ -260,6 +262,11 @@ c -----------------------
call dft_3dmtest(g_dens_3d,
N ndens,nfock_xc,
N nbf_ao,geom,ao_bas_han)
do i=1,dims(1)
if (.not. ga_destroy(int_mb(igxcd+i-1)))
& call errquit('fock_xc: could not destroy g_dens_xc',0,
& GA_ERR)
enddo
#endif
c Daniel (1-10-13): The SCF density matrix is stored differently than
c it is for calc_type = 1, 3, or 4
@ -338,7 +345,6 @@ cold & int_mb(igxcd),
else
call grid_quadv0_gen(rtdb,
& int_mb(igxcd),
& g_dens,
& g_xc, nexc,
& rho_n_dum, Exc,
& nfock_xc, calc_type, tdum, l3d, triplet)
@ -453,13 +459,15 @@ c
c 2-d GA dens1
c
#ifdef DEBUG
if(ga_nodeid().eq.0) then
if(ga_nodeid().eq.0) then
call nga_inquire(g_dens, ityp, ndim, dims)
write(6,*) ' ndim ',ndim,' dims ',dims
1 format(a,i8,i8,i8)
2 format(a,i8,a,i8,i8,i8)
write(6,2) 'npatch ndim ',ndim,' dims ',dims
call nga_distribution(g_dens,
. ga_nodeid(), alo, ahi)
write(6,*) ' alo ',alo
write(6,*) ' ahi ',ahi
write(6,1) 'npatch alo ',alo
write(6,1) 'npatch ahi ',ahi
call util_flush(6)
endif
#endif
@ -501,8 +509,10 @@ c call nga_inquire(g_dens, ityp, ndim, dims)
ndim=3
dims(1)=ndens*(nfock_xc+1)
#ifdef DEBUG
write(6,*) ' dm3d nfock_xc ndens ',nfock_xc,ndens
write(6,*) ' ndim ',ndim,' dims ',dims
write(6,1) ' dm3d nfock_xc ndens ',nfock_xc,ndens
write(6,2) ' dm3d ndim ',ndim,' dims ',dims(1)
1 format(a,i8,i8)
2 format(a,i8,a,i8)
#endif
dft_dm3d=ga_create3d_atom_blocked(geom, basis,
S 'xcdm3d', dims(1))