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coords block should be updated with derived atom type

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This commit is contained in:
Ravindra Shinde 2021-02-25 15:12:35 +01:00
parent d5d2dd3c4a
commit c4aca92a66
3 changed files with 9 additions and 8 deletions
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13
src/iochamp.f90
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@ -200,23 +200,24 @@ PROGRAM iochamp
do while((fdf_bline(bfdf, pline))) do while((fdf_bline(bfdf, pline)))
if (pline%ntokens == 1) then if (pline%ntokens == 1) then
number_of_atoms = fdf_bintegers(pline, 1) natoms = fdf_bintegers(pline, 1)
write(*,*) "number of atoms", number_of_atoms write(*,*) "Number of atoms = ", natoms
endif endif
na = number_of_atoms
if (.not. allocated(cent)) allocate(cent(3,natoms))
if (pline%ntokens == 4) then if (pline%ntokens == 4) then
symbol(ia) = fdf_bnames(pline, 1) symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3 do i= 1, 3
xa(i,ia) = fdf_bvalues(pline, i) cent(i,ia) = fdf_bvalues(pline, i)
enddo enddo
ia = ia + 1 ia = ia + 1
endif endif
enddo enddo
endif endif
write(6,*) 'Coordinates from Molecule block: External file' write(6,*) 'Coordinates from Molecule block: External file'
do ia= 1, na do ia= 1, natoms
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3) write(6,'(A4,3F10.6)') symbol(ia), (cent(i,ia),i=1,3)
enddo enddo

2
src/test-champ.inp
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@ -4,7 +4,7 @@ pool ./pool
pseudopot BFD pseudopot BFD
basis BFD-T-normf0 basis BFD-T-normf0
# %include global.fdf %include global.fdf
%block molecule < caffeine.xyz %block molecule < caffeine.xyz
%block determinants < sample.det %block determinants < sample.det

2
src/test-champ.out
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@ -22,7 +22,7 @@ energy_tol 0.1000000000E-04
opt_method sr_n opt_method sr_n
multiple_adiag F multiple_adiag F
Debug T # default value Debug T # default value
ianalyt_lap 1 # default value ianalyt_lap 1
nspin1 1 # default value nspin1 1 # default value
nspin2 1 # default value nspin2 1 # default value
ifock 1 # default value ifock 1 # default value