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Print1e.patch
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Index: src/ddscf/print_1eints.F
===================================================================
--- src/ddscf/print_1eints.F (revision 24242)
+++ src/ddscf/print_1eints.F (working copy)
@@ -11,12 +11,6 @@
#include "cscfps.fh"
#include "sym.fh"
#include "geom.fh"
-c#include "util.fh"
-c#include "stdio.fh"
-c#include "tcgmsg.fh"
-c#include "crohf.fh"
-c#include "cscf.fh"
-c#include "bas.fh"
c
c This is the original routine of print_1eints. It is still needed by the
c Douglas-Kroll routines to avoid recursive routine calling.
@@ -112,16 +106,16 @@
c
odbug=.false.
osome=.false.
- osome=osome.or.odbug
+ osome=osome.or.odbug ! allways false!? (Hubert)
odbug=odbug.and.(ga_nodeid().eq.0)
- osome=osome.and.(ga_nodeid().eq.0)
- if(osome) then
+ osome=osome.and.(ga_nodeid().eq.0) ! than this is false as well (Hubert)
+ if(osome) then ! never reached! (Hubert)
write(6,*) 'in -int_1e_oldga- ... integ_type = ',
$ integ_type,ga_nodeid()
call util_flush(6)
endif
c
- call ga_sync()
+ call ga_sync() ! here, oscfps, oskel are set!? (Hubert)
if (oscfps) call pstat_on(ps_int_1e)
c
if (oskel) then
@@ -130,7 +124,7 @@
& BASIS_ERR)
end if
c
- if (inp_compare(.false., integ_type, 'kinetic')) then
+ if (inp_compare(.false., integ_type, 'kinetic')) then ! look at inp_compare as well! (Hubert)
type = 1
else if (inp_compare(.false., integ_type, 'potential')) then
type = 2
@@ -235,13 +229,14 @@
call print_1e_init_cartbf(cartbf)
c
c
+ if(iproc.eq.0) then
do jshell = 1, nshell_j
do ishell = 1, nshell_i
c
- if (mod(ijshell, nproc) .eq. iproc) then
+cprog if (mod(ijshell, nproc) .eq. iproc) then
odoit = .true.
if (oskel) odoit = sym_shell_pair(ibas,ishell,jshell,q2)
- if (odoit) then
+cnosym if (odoit) then
if (.not. bas_cn2bfr(ibas, ishell, ilo, ihi))
$ call errquit('print_1eints: bas_cn2bfr',ibas,BASIS_ERR)
if (.not. bas_cn2bfr(jbas, jshell, jlo, jhi))
@@ -310,8 +305,8 @@
$ mem1, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
else if (type .eq. 3) then
inttitle = '1eov'
- call int_1eov (jbas, jshell, ibas, ishell,
- $ mem1, dbl_mb(k_scr), max1e, dbl_mb(k_buf))
+ call int_1eov (jbas, jshell, ibas, ishell, ! This could be interesting! (Hubert)
+ $ mem1, dbl_mb(k_scr), max1e, dbl_mb(k_buf)) ! defitition in NWints/api/int_1estv.F, l. 400 ff
else if (type .eq. 4) then
inttitle = '1epvpe'
call int_1epvpe (jbas, jshell, ibas, ishell,
@@ -340,7 +335,7 @@
c
c Print the integrals
c
- more_printing = .true.
+ more_printing = .true. ! here, interesting part starts for output (Hubert)
if (.not.more_printing) then
call print_1e_buf(ilo, ihi,jlo,jhi,
& dbl_mb(k_buf),inttitle)
@@ -348,7 +343,7 @@
c
c Printing atomic basis set information
c
- call print_1e_buf_more(ilo,ihi,jlo,jhi,
+ call print_1e_buf_more(ilo,ihi,jlo,jhi, ! this is always the case (Hubert)
& dbl_mb(k_buf),inttitle,ishell,jshell,
& iatom,jatom,isymbol,jsymbol,itype,jtype,
& icbf,jcbf)
@@ -356,11 +351,12 @@
c The end
c
endif
- end if
- endif
+cnosym end if
+c endif !proc
ijshell = ijshell + 1
end do
end do
+ endif ! iproc.eq.0
c
c chop stack at first item allocated
c
@@ -397,9 +393,9 @@
c
do j = jlo, jhi
do i = ilo, ihi
- if (abs(buf(i,j)).gt.1d-8) then
+ if (abs(buf(i,j)).gt.0) then ! changed it (Hubert) before: .gt.1e-8
write(6,1) inttitle,i,j,buf(i,j)
- 1 format(A,2i5,f20.8)
+ 1 format(A,2i5,E20.10) ! changed it (Hubert) before: f10.8
endif
enddo
enddo
@@ -430,11 +426,11 @@
c
c
- call print_1e_init_cartbf(cartbf)
+ call print_1e_init_cartbf(cartbf) ! here, cartbf() is set (Hubert). But where is it needed??
c
do j = jlo, jhi
do i = ilo, ihi
- if (abs(buf(i,j)).gt.1d-8) then
+ if (abs(buf(i,j)).gt.0) then ! changed this to print all. before: .gt. 1d-8 (Hubert)
c write(6,*) 'ishell = ',ishell
c write(6,*) 'jshell = ',jshell
c write(6,*) 'iatom = ',iatom
@@ -450,15 +446,15 @@
write(6,1) title,i,isymbol,shtypes(itype),
& j,jsymbol,shtypes(jtype),buf(i,j)
1 format(A,i5,3x,a2,1x,a1,1x,
- & i5,3x,a2,1x,a1,1x,f20.8)
+ & i5,3x,a2,1x,a1,1x,e20.10) ! changed; from ,f20,8 (Hubert)
endif
enddo
enddo
c
end
c
- subroutine print_1e_init_cartbf(cartbf)
- implicit none
+ subroutine print_1e_init_cartbf(cartbf) ! conversion from numbers to letters. (Hubert)
+ implicit none ! How is this done?
c
character*8 cartbf(-1:7,1:36)
c