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better fix for 7fe65a69ae

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edoapra 2018-07-19 23:31:37 -07:00
parent d2ab61de3a
commit 921d5d0556
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GPG key ID: 79CA3F28FF1B91CE
3 changed files with 18 additions and 32 deletions
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16
src/ddscf/rohf_hessv2.F
View file

@ -44,10 +44,8 @@ c
ihi(2) = icol
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": g_x = ")')
+ __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ icol,dnrm
write(LuOut,'(1x,a,": g_x = ",i4,f24.8)')
+ 'rohf_hessv2',icol,dnrm
endif
enddo
endif
@ -77,10 +75,8 @@ c
ihi(2) = icol
call nga_normf_patch(g_ax,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": g_ax = ")')
F __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ icol,dnrm
write(LuOut,'(1x,a,": g_ax = ",i4,f24.8)')
+ 'rohf_hessv2',icol,dnrm
endif
enddo
endif
@ -101,7 +97,7 @@ c
integer basis, geom
integer nbf, nmo, nclosed, nopen
integer pflg
integer g_movecs
integer g_movecs(*)
logical oskel, noskew
integer g_fcv, g_fpv, g_fcp
double precision acc
@ -149,7 +145,7 @@ c
integer basis, geom ! basis & geom handle
integer nbf, nclosed, nopen ! Basis size and occupation
integer nmo ! No. of linearly dependent MOs
integer g_movec ! MO coefficients
integer g_movec(*) ! MO coefficients
logical oskel
integer g_x ! Argument
double precision acc ! Accuracy of "Fock" construction

10
src/ddscf/uhf_hessv2_ext.F
View file

@ -88,10 +88,8 @@ c Check dimensions
ihi(2) = ivec
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x," g_x = ")')
F __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ ivec,dnrm
write(LuOut,'(1x," g_x = ",i4,f24.8)')
+ 'uhf_hessv3',ivec,dnrm
endif
enddo
endif
@ -235,8 +233,8 @@ c ============== debug g_ax ==================== END
ihi(2) = ivec
call nga_normf_patch(g_ax,ilo,ihi,dnrm)
if (olprint) then
c write(LuOut,'(1x,a,": g_ax = ",i4,f24.8)')
c + __FILE__,ivec,dnrm
write(LuOut,'(1x,a,": g_ax = ",i4,f24.8)')
+ 'uhf_hessv3',ivec,dnrm
endif
enddo
endif

24
src/ddscf/uhf_precond_ext.F
View file

@ -60,10 +60,8 @@ c shift = lshift + omega ! FA-03-13-14
ihi(2) = ivec
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": in g_x = ")')
+ __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ ivec,dnrm
write(LuOut,'(1x,a,": in g_x = ",i4,f24.8)')
+ 'uhf_hessv_precond3',ivec,dnrm
endif
enddo
endif
@ -114,10 +112,8 @@ c dbl_mb(k_x+j-1)=2.0d0* dbl_mb(k_x+j-1)/denominator ! FA-03-1
ihi(2) = ivec
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": out g_x = ")')
+ __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ ivec,dnrm
write(LuOut,'(1x,a,": out g_x = ",i4,f24.8)')
+ 'uhf_hessv_precond3',ivec,dnrm
endif
enddo
endif
@ -220,10 +216,8 @@ c include factors of 2
ihi(2) = ivec
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": in g_x = ")')
+ __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ ivec,dnrm
write(LuOut,'(1x,a,": in g_x = ",i4,f24.8)')
+ 'uhf_hessv_precond3_damp',ivec,dnrm
endif
enddo
endif
@ -288,10 +282,8 @@ c factor_im = 2.0d0*gamwidth/den
ihi(2) = ivec
call nga_normf_patch(g_x,ilo,ihi,dnrm)
if (olprint) then
write(LuOut,'(1x,a,": out g_x = ")')
+ __FILE__
write(LuOut,'(1x,i4,f24.8)')
+ ivec,dnrm
write(LuOut,'(1x,a,": out g_x = ",i4,f24.8)')
+ 'uhf_hessv_precond3_damp',ivec,dnrm
endif
enddo
endif