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X to spaces in output messages
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aoterodelaroza committed Oct 31, 2024
1 parent 97e7a38 commit b2f7f92
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Showing 6 changed files with 16 additions and 16 deletions.
2 changes: 1 addition & 1 deletion VERSION
Original file line number Diff line number Diff line change
@@ -1 +1 @@
1.2.319
1.2.320
16 changes: 8 additions & 8 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -5338,26 +5338,26 @@ module subroutine report(seed)

write (uout,'("## species (",A,")")') string(seed%nspc)
do i = 1, seed%nspc
write (uout,'(99(A,X))') string(seed%spc(i)%z), string(seed%name)
write (uout,'(99(A," "))') string(seed%spc(i)%z), string(seed%name)
end do
write (uout,*)

write (uout,'("## atomic positions (",A,")")') string(seed%nat)
do i = 1, seed%nat
write (uout,'(99(A,X))') string(seed%is(i)), &
write (uout,'(99(A," "))') string(seed%is(i)), &
(string(seed%x(j,i),'f',decimal=10),j=1,3)
end do
write (uout,*)

write (uout,'("## cell")')
write (uout,'("useabr = ",A)') string(seed%useabr)
if (seed%useabr == 1) then
write (uout,'("aa = ",3(A,X))') (string(seed%aa(i),'f',decimal=8),i=1,3)
write (uout,'("bb = ",3(A,X))') (string(seed%bb(i),'f',decimal=5),i=1,3)
write (uout,'("aa = ",3(A," "))') (string(seed%aa(i),'f',decimal=8),i=1,3)
write (uout,'("bb = ",3(A," "))') (string(seed%bb(i),'f',decimal=5),i=1,3)
else
write (uout,'("x2c = ",3(A,X))') (string(seed%m_x2c(1,i),'f',decimal=8),i=1,3)
write (uout,'("x2c = ",3(A,X))') (string(seed%m_x2c(2,i),'f',decimal=8),i=1,3)
write (uout,'("x2c = ",3(A,X))') (string(seed%m_x2c(3,i),'f',decimal=8),i=1,3)
write (uout,'("x2c = ",3(A," "))') (string(seed%m_x2c(1,i),'f',decimal=8),i=1,3)
write (uout,'("x2c = ",3(A," "))') (string(seed%m_x2c(2,i),'f',decimal=8),i=1,3)
write (uout,'("x2c = ",3(A," "))') (string(seed%m_x2c(3,i),'f',decimal=8),i=1,3)
end if
write (uout,*)

Expand All @@ -5374,7 +5374,7 @@ module subroutine report(seed)
write (uout,'("cubic = ",A)') string(seed%cubic)
write (uout,'("border = ",A)') string(seed%border,'f',decimal=4)
write (uout,'("havex0 = ",A)') string(seed%havex0)
write (uout,'("molx0 = ",3(A,X))') (string(seed%molx0(i),'f',decimal=4),i=1,3)
write (uout,'("molx0 = ",3(A," "))') (string(seed%molx0(i),'f',decimal=4),i=1,3)
write (uout,'("energy = ",A)') string(seed%energy,'e',decimal=10)
write (uout,'("pressure = ",A)') string(seed%pressure,'e',decimal=2)

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4 changes: 2 additions & 2 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -2708,7 +2708,7 @@ subroutine calc_di3_wannier(res,nmo,nbnd,nlat,nattr,nspin,atom1,atom2)
! do iat_a = iat_a_ini, iat_a_end
! do iat_b = iat_b_ini, iat_b_end
! do rat_b = rat_b_ini, rat_b_end
! write (*,'(I3,X,I3,X,I3,X,4(F20.12,X))') iat_a, iat_b, rat_b,&
! write (*,'(I3," ",I3," ",I3," ",4(F20.12," "))') iat_a, iat_b, rat_b,&
! abs(res%fa(iat_a,iat_b,rat_b,is)-sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))),&
! abs(res%fa(iat_a,iat_b,rat_b,is)/sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))),&
! abs(res%fa(iat_a,iat_b,rat_b,is)),sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))
Expand Down Expand Up @@ -2945,7 +2945,7 @@ subroutine calc_di3_psink(res,nmo,nbnd,nlat,nattr,nspin,kpt,occ,atom1,atom2)
! do iat_a = iat_a_ini, iat_a_end
! do iat_b = iat_b_ini, iat_b_end
! do rat_b = rat_b_ini, rat_b_end
! write (*,'(I3,X,I3,X,I3,X,4(F20.12,X))') iat_a, iat_b, rat_b,&
! write (*,'(I3," ",I3," ",I3," ",4(F20.12," "))') iat_a, iat_b, rat_b,&
! abs(res%fa(iat_a,iat_b,rat_b,is)-sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))),&
! abs(res%fa(iat_a,iat_b,rat_b,is)/sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))),&
! abs(res%fa(iat_a,iat_b,rat_b,is)),sum(res%fa3(iat_a,iat_b,rat_b,:,:,is))
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4 changes: 2 additions & 2 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -543,7 +543,7 @@ module subroutine c2_profile_background(xyfile,xyback,xyclean,nknot) bind(c,name
lu = fopen_write(fname)
write (lu,'("## x ybackground")')
do i = 1, n
write (lu,'(4(A,X))') string(x(i),'f',decimal=10),&
write (lu,'(4(A," "))') string(x(i),'f',decimal=10),&
string(yout(i),'e',decimal=10)
end do
call fclose(lu)
Expand All @@ -557,7 +557,7 @@ module subroutine c2_profile_background(xyfile,xyback,xyclean,nknot) bind(c,name
lu = fopen_write(fname)
write (lu,'("## x yclean")')
do i = 1, n
write (lu,'(4(A,X))') string(x(i),'f',decimal=10),&
write (lu,'(4(A," "))') string(x(i),'f',decimal=10),&
string(y(i)-yout(i),'e',decimal=10)
end do
call fclose(lu)
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4 changes: 2 additions & 2 deletions src/[email protected]
Original file line number Diff line number Diff line change
Expand Up @@ -3437,7 +3437,7 @@ module subroutine struct_newcell(s,line,verbose)
write (uout,'("# newcell transformation = use these parameters in a NEWCELL command to obtain this cell")')
write (uout,'("#n rmax niceness -- NEWCELL transformation --")')
do i = 1, inice
write (uout,'(3(A,X),X,3(3(A,X),X))') string(i,3,ioj_left),&
write (uout,'(3(A," ")," ",3(3(A," ")," "))') string(i,3,ioj_left),&
string(rmax(i)*dunit0(iunit),'f',7,3), string(8d0 * rmax(i)**3 / (i*s%c%omega),'f',7,5),&
((string(nint(mmax(j,k,i)),length=2,justify=ioj_right),j=1,3),k=1,3)
end do
Expand Down Expand Up @@ -4894,7 +4894,7 @@ module subroutine struct_xrpd(line0)
lu = fopen_write(file)
write (lu,'("## x yobs-ybackground ybackground yobs")')
do i = 1, n
write (lu,'(4(A,X))') string(x(i),'f',decimal=10),&
write (lu,'(4(A," "))') string(x(i),'f',decimal=10),&
string(y(i)-yout(i),'e',decimal=10), string(yout(i),'e',decimal=10),&
string(y(i),'e',decimal=10)
end do
Expand Down
2 changes: 1 addition & 1 deletion src/tricks.F90
Original file line number Diff line number Diff line change
Expand Up @@ -2369,7 +2369,7 @@ subroutine trick_compare_deformed(line)
write (uout,'("+ Niggli lattice vectors (",A,")")') iunitname0(iunit)
if (usexy) then
write (uout,'("# Structure 1 (input diffraction pattern):")')
write (uout,'(" Using cell lengths (ang) and angles: ",6(A,X))') &
write (uout,'(" Using cell lengths (ang) and angles: ",6(A," "))') &
(string(cellaa(j)*bohrtoa,'f',decimal=4),j=1,3), (string(cellbb(j),'f',decimal=2),j=1,3)
else
write (uout,'("# Structure 1 (",A,"):")') trim(c1%file)
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