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reading the det file block
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Ravindra Shinde
parent
86c224105b
commit
3d304d79a2
1
.gitignore
vendored
1
.gitignore
vendored
@ -5,7 +5,6 @@
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*.lof
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*.log
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*.lot
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*.out
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*.toc
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auto/
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.DS_Store
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121
src/iochamp.f90
121
src/iochamp.f90
@ -5,6 +5,7 @@ PROGRAM iochamp
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USE fdf
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USE prec
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USE parse
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use io_fdf
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implicit none
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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@ -31,6 +32,11 @@ PROGRAM iochamp
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character(len=20) :: real_format = '(A, T20, F14.5)'
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character(len=20) :: int_format = '(A, T20, I8)'
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! for determinants sections
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integer :: nelectrons, nalpha, nbeta, ndeterminants, nexcitation, iostat
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integer, allocatable :: det_alpha(:), det_beta(:)
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real(dp), allocatable :: det_coeff(:)
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character(len=20) :: temp1, temp2, temp3, temp4, temp5
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!------------------------------------------------------------------------- BEGIN
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! Initialize
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@ -268,6 +274,43 @@ PROGRAM iochamp
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write(6,*) '------------------------------------------------------'
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if (fdf_block('molecule2', bfdf)) then
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! External file reading
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write(6,*) 'beginning of external file coordinates block '
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ia = 1
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! write(*,*) "linecount", fdf_block_linecount("molecule")
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do while((fdf_bline(bfdf, pline)))
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if (pline%ntokens == 1) then
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number_of_atoms = fdf_bintegers(pline, 1)
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write(*,*) "number of atoms", number_of_atoms
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endif
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na = number_of_atoms
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if (pline%ntokens == 4) then
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, 3
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xa(i,ia) = fdf_bvalues(pline, i)
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enddo
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ia = ia + 1
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endif
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enddo
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endif
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write(6,*) 'Coordinates from Molecule2 block: External file'
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do ia= 1, na
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write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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@ -303,6 +346,84 @@ PROGRAM iochamp
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stop 1
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end if
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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write(6,'(A)') " Determinants Block"
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write(6,*) '------------------------------------------------------'
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if (fdf_block('determinants', bfdf)) then
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! External file reading
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write(6,*) 'beginning of external file determinant block '
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ia = 1
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! call io_status()
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! call fdf_printfdf()
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print*, "printing label ", bfdf%label
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print*, "pline obtained", (fdf_bline(bfdf, pline))
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open (unit=11,file='TZ_1M_500.det', iostat=iostat, action='read' )
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read(11,*) temp1, temp2, nelectrons, temp3, nalpha
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! write(*,'(a,1x,i3,1x,i3)') "write after read1", nelectrons, nalpha
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read(11,*) temp1, ndeterminants, nexcitation
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! write(*,'(a,1x,i3, 1x, i3)') "write after read2", ndeterminants, nexcitation
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read(11,*) (det_coeff(i), i=1,ndeterminants)
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write(*,'(<ndeterminants>(f11.8,1x))') (det_coeff(i), i=1,ndeterminants)
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! write(*,'(<ndeterminants>(f10.8, 1x))') (det_coeff(i), i=1,ndeterminants)
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close(11)
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if(fdf_bsearch(pline, "&electrons")) then
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nelectrons = integers(pline, 1)
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nalpha = integers(pline, 2)
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nbeta = nelectrons - nalpha
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write(*,*) "total number of electrons ", nelectrons
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write(*,*) " number of alpha electrons ", nalpha
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write(*,*) " number of beta electrons ", nalpha
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if (.not. allocated(det_alpha)) allocate(det_alpha(nalpha))
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if (.not. allocated(det_beta)) allocate(det_beta(nbeta))
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endif
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if(fdf_bsearch(pline, "determinants")) then
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ndeterminants = fdf_bintegers(pline, 1)
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nexcitation = fdf_bintegers(pline, 2)
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write(*,*) "total number of determinants ", ndeterminants
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write(*,*) " number of excitations ", nexcitation
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if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
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endif
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na = nintegers(pline)
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write(*,'(2(a,i0),a)') 'number of integers: ', na, ' integers'
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write(*,'(tr5,a,<nalpha>(tr1,i0))') 'list: ', det_alpha(1:nalpha)
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! endif
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! enddo
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endif
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! write(6,*) 'Coordinates from Molecule block: External file'
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! do ia= 1, na
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! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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! enddo
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write(6,'(A)')
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write(6,*) '------------------------------------------------------'
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call fdf_shutdown()
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@ -68,7 +68,7 @@ H 3.750 -0.068 -9.293
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### Read molecule's geometry directly from the xyz file
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### Read molecule's geometry directly from the xyz file (filename should be given as is.)
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%block molecule < caffeine.xyz
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@ -76,7 +76,7 @@ H 3.750 -0.068 -9.293
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### Two blocks with the same name not supported. Ignored without warning
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%block molecule < "benzene.xyz"
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%block molecule2 < benzene.xyz %dump
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@ -94,3 +94,10 @@ H 3.750 -0.068 -9.293
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list_floats [ 0.94725807 -0.09274559 -0.05238276 -0.05238264 -0.04867531 -0.04162750 -0.04054186 -0.04017050 -0.04017045 -0.02963522 -0.02749165 -0.02351945 0.02056895 0.02056894 -0.01996166 0.01987062 0.01987060]
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### Read determinants directly from the .det file
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#%block determinants < TZ_1M_500.det # sample.det
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%block determinants < sample.det
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@ -84,6 +84,22 @@ optimize_orbitals F
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H 5.262 -0.118 -8.904
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H 5.167 1.714 -8.641
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%endblock inline_xyz2
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%block molecule2
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12
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benzene example
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C 0.00000 1.40272 0.00000
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H 0.00000 2.49029 0.00000
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C -1.21479 0.70136 0.00000
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H -2.15666 1.24515 0.00000
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C -1.21479 -0.70136 0.00000
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H -2.15666 -1.24515 0.00000
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C 0.00000 -1.40272 0.00000
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H 0.00000 -2.49029 0.00000
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C 1.21479 -0.70136 0.00000
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H 2.15666 -1.24515 0.00000
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C 1.21479 0.70136 0.00000
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H 2.15666 1.24515 0.00000
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%endblock molecule2
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%block ListBlock
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list_integers [1 to 6 7 9 10 ] [ 1 to 7 8 9 11 12 ]
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%endblock ListBlock
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@ -92,3 +108,5 @@ optimize_orbitals F
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#:linteger? list_floats F
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list_floats 17
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list_floats 17
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%block determinants
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&electrons nelec 22 nup 11
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