mirror of
https://github.com/TREX-CoE/fparser.git
synced 2024-08-24 22:21:45 +02:00
cofig fortran edited to incorporate changes
This commit is contained in:
parent
8e4a092b2e
commit
562bacb8a5
8
.gitignore
vendored
8
.gitignore
vendored
@ -8,3 +8,11 @@
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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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*.mod
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*.o
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test_m_config
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*.a
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example_1
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example_2
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1
config_fortran
Submodule
1
config_fortran
Submodule
@ -0,0 +1 @@
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Subproject commit 9c32706691e9a2747d99e26a8b916a8c5c90a649
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@ -1,5 +1,5 @@
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24
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1,3,7-Trimethylpurine-2,6-dione
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caffeine
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N 1.5808 0.7027 -0.2279
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C 1.7062 -0.7374 -0.2126
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N 0.5340 -1.5671 -0.3503
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137
src/iochamp.f90
137
src/iochamp.f90
@ -7,23 +7,27 @@ PROGRAM iochamp
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implicit none
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!--------------------------------------------------------------- Local Variables
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integer, parameter :: maxa = 100
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logical :: doit, debug, check, val
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character(len=72) :: fname, axis, status, filename, title, molecule_name, key
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logical :: doit, debug, check, val, logic(10)
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logical :: beginning, ending
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character(len=72) :: fname, axis, status, filename, title
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character(len=72) :: molecule_name, key, comment
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character(2) :: symbol(maxa)
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integer(sp) :: i, j, ia, na, external_entry
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character(len=20) :: chunks(10), subblock(10)
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character(len=30) :: keyword(5), argument(5)
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integer(sp) :: i, j, ia, na, external_entry, number_of_atoms
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integer(sp) :: isa(maxa)
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real(sp) :: wmix
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real(dp) :: cutoff, phonon_energy, factor
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real(dp) :: xa(3, maxa)
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real(dp) :: listr(maxa)
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type(block_fdf) :: bfdf
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type(parsed_line), pointer :: pline
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type(block_fdf) :: bfdf, bfdf2
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type(parsed_line), pointer :: pline, pline2
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!type(fdf_file) :: fdffile
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integer :: nextorb, nblk_max, nopt_iter, max_iteration, max_iter
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real(dp) :: energy_tol
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real(dp) :: sr_tau, sr_eps, sr_adiag
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character(len=15) :: real_format = '(A, T20, F8.5)'
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character(len=15) :: int_format = '(A, T20, I8)'
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character(len=20) :: real_format = '(A, T20, F8.5)'
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character(len=20) :: int_format = '(A, T20, I8)'
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!------------------------------------------------------------------------- BEGIN
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@ -53,16 +57,16 @@ PROGRAM iochamp
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! floats (keyword, default_value) variable is assigned default_value when keyword is not present
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sr_tau = fdf_double('sr_tau', 0.025d0)
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sr_tau = fdf_get('sr_tau', 0.025d0)
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write(6,fmt=real_format) 'sr_tau:', sr_tau
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sr_eps = fdf_double('sr_eps', 0.001d0)
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sr_eps = fdf_get('sr_eps', 0.001d0)
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write(6,fmt=real_format) 'sr_eps:', sr_eps
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sr_adiag = fdf_double('sr_adiag', 0.01d0)
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sr_adiag = fdf_get('sr_adiag', 0.01d0)
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write(6,fmt=real_format) 'sr_adiag:', sr_adiag
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energy_tol = fdf_double('sr_tau', 0.00001d0)
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energy_tol = fdf_get('energy_tol', 0.00001d0)
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write(6,fmt=real_format) 'energy_tol:', energy_tol
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! logical :: true, .true., yes, T, and TRUE are equivalent
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@ -80,35 +84,51 @@ PROGRAM iochamp
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! block containing other key-value pairs (currently not working)
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! if (fdf_block('optimization_flags', bfdf)) then
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! ia = 1
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! do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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! ! doit = fdf_bboolean(pline, 1)
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! doit = fdf_boolean("optimize_wavefunction", .true.)
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! write(6,*) 'optimize_wavefunction', doit
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if (fdf_block('optimization_flags', bfdf)) then
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write(*,*) "inside opt block"
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i = 1
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do while(fdf_bline(bfdf, pline))
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write(*,*) "some debug info pline" , pline%ntokens, pline%line
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keyword(i) = fdf_bnames(pline, 1)
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argument(i) = fdf_bnames(pline, 2)
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i = i + 1
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enddo
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endif
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! doit = fdf_boolean('optimize_ci', .true.)
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! write(6,*) 'optimize_ci', doit
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! doit = fdf_boolean('optimize_jastrow', .true.)
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! write(6,*) 'optimize_jastrow:', doit
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write(6,'(A,4X)') 'keywords', (keyword(i), i = 1, 4)
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write(6,'(A,4X)') 'arguments', (argument(i), i = 1, 4)
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! doit = fdf_boolean('optimize_orbitals', .true.)
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! write(6,*) 'optimize_orbitals:', doit
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! enddo
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! endif
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do i = 1, 4
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write(*,*) "conversion" , fdf_boolean(argument(i), .false.)
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enddo
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! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4)
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doit = fdf_boolean("opt.optimize_wavefunction", .true.)
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write(6,*) 'optimize_wavefunction', doit
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if (fdf_block('general', bfdf)) then
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write(*,*) "inside general block"
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i = 1
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do while(fdf_bline(bfdf, pline))
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doit = fdf_bsearch(pline, "pool")
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write(*,*) "pool found", doit
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i = i + 1
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enddo
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endif
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doit = fdf_boolean('opt.optimize_ci', .true.)
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write(6,*) 'optimize_ci', doit
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doit = fdf_boolean('opt.optimize_jastrow', .true.)
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write(6,*) 'optimize_jastrow:', doit
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doit = fdf_boolean('opt.optimize_orbitals', .true.)
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write(6,*) 'optimize_orbitals:', doit
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doit = fdf_get("opt.optimize_wavefunction", .true.)
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write(6,*) 'outside optimize_wavefunction', doit
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doit = fdf_get('opt.optimize_ci', .true.)
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write(6,*) 'outside optimize_ci', doit
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doit = fdf_get('opt.optimize_jastrow', .true.)
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write(6,*) 'outside optimize_jastrow:', doit
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doit = fdf_get('opt.optimize_orbitals', .true.)
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write(6,*) 'outside optimize_orbitals:', doit
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@ -119,22 +139,26 @@ PROGRAM iochamp
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if (fdf_defined('molecule')) then
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write(6,*) "molecule block has been defined :: molecule's geometry in angstrom units"
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molecule_name = fdf_string('molecule', 'h2o.xyz')
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write(6,*) 'Name of xyz file:', molecule_name
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ia = 1
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do while(fdf_bline(bfdf, pline))
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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_breals(pline, i)
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! molecule_name = fdf_string('molecule', 'h2o.xyz')
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! write(6,*) 'Name of xyz file:', molecule_name
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na = 24 ! debug
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if (fdf_block('molecule', bfdf)) then
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ia = 1
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do while(fdf_bline(bfdf, pline))
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! na = fdf_bintegers(pline, 1)
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! write(*,*) na
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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_breals(pline, i)
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enddo
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ia = ia + 1
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enddo
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ia = ia + 1
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enddo
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na = ia - 1
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na = ia - 1
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endif
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endif
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write(6,*) 'Coordinates from an external file:'
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do ia = 1, na
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do ia = 1, 24
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write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
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enddo
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@ -165,14 +189,25 @@ PROGRAM iochamp
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if (fdf_block('Other-Block', bfdf)) then
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! Forward reading
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! Forward reading
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write(6,*) 'beginning of other block '
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ia = 1
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write(*,*) "linecount", fdf_block_linecount("Other-Block")
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do while((fdf_bline(bfdf, pline)) .and. (ia .le. na))
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symbol(ia) = fdf_bnames(pline, 1)
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do i= 1, na
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xa(i,ia) = fdf_breals(pline, i)
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enddo
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ia = ia + 1
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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 = 3
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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, na
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xa(i,ia) = fdf_breals(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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write(6,*) 'Other-Block (Forward):'
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sr_tau 1.023
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sr_eps 0.001
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sr_adiag 0.05
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energy_tol 0.0
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opt.optimize_wavefunction no
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opt.optimize_ci No
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opt.optimize_jastrow yes
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opt.optimize_orbitals False
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energy_tol 0.004
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%block optimization_flags
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optimize_wavefunction no
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optimize_ci No
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optimize_jastrow yes
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optimize_orbitals False
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%endblock
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# The sub blocks currently does not parse.
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@ -35,7 +35,16 @@ opt.optimize_orbitals False
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# Read molecule's geometry directly from the xyz file
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# molecule caffeine.xyz
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%block molecule < "caffeine.xyz"
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%block Other-Block
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99
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Nh 1.500000 1.108000 -3.000000
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Ox 0.333000 0.000000 45.000000
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Pd -1.431000 -1.108000 20.000000
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%endblock Other-Block
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# An alternative way to provide coordinates
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