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creating minimal example

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This commit is contained in:
Ravindra Shinde 2021-03-25 14:21:38 +01:00
parent f45ab6db3d
commit 255096fc3b
7 changed files with 31063 additions and 143 deletions
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15473
src/TZ_1M_15k.det Normal file
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src/a.out Executable file
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148
src/iochamp.f90
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@ -33,6 +33,7 @@ PROGRAM iochamp
character(len=20) :: real_format = '(A, T20, F14.8)'
character(len=20) :: int_format = '(A, T20, I8)'
character(len=80) :: string_format = '(A, T40, A)'
character(len=80) :: logical_format = '(A, T40, L)'
! for determinants sections
integer :: nelectrons, nexcitation, iostat
@ -44,116 +45,63 @@ PROGRAM iochamp
! Initialize
call fdf_init('test-champ.inp', 'test-champ.out')
write(6,*) '------------------------------------------------------'
! strings/characters
title = fdf_string('title', 'Default title')
write(6,'(A)') 'Title of the calculation :: ', title
! Get the directory where the pooled data is kept
! Get the directory where the pooled data is kept
path_pool = fdf_string('pool', './')
write(6,fmt=string_format) 'pool directory location :: ', path_pool
! Get all the filenames from which the data is to be read
file_molecule = fdf_load_filename('molecule', 'default.xyz')
write(6,fmt=string_format) 'filename molecule :: ', trim(file_molecule)
write(6,*) '------------------------------------------------------'
file_pseudo = fdf_load_filename('pseudopot', 'default.psp')
write(6,fmt=string_format) 'filename pseuodpotential :: ', trim(file_pseudo)
file_basis = fdf_load_filename('basis', 'default.bas')
! Get all the filenames from which the data is to be read
file_basis = fdf_load_filename('basis', 'default.gbs')
write(6,fmt=string_format) 'filename basis :: ', trim(file_basis)
file_determinants = fdf_load_filename('determinants', 'default.det')
write(6,fmt=string_format) 'filename determinants :: ', trim(file_determinants)
file_orbitals = fdf_load_filename('orbitals', 'default.orb')
write(6,fmt=string_format) 'filename orbitals :: ', trim(file_orbitals)
file_jastrow = fdf_load_filename('jastrow', 'default.jas')
write(6,fmt=string_format) 'filename jastrow :: ',trim(file_jastrow)
write(6,*) '------------------------------------------------------'
file_jastrow_deriv = fdf_load_filename('jastrow_deriv', 'default.jasder')
write(6,fmt=string_format) 'filename jastrow derivatives :: ', trim(file_jastrow_deriv)
! &optwf ioptwf 1 ioptci 1 ioptjas 1 ioptorb 1
! Logical variables
optimize_wavefunction = fdf_boolean("optimize_wavefunction", .false.)
write(6,*) ' optimize_wavefunction = ', optimize_wavefunction
optimize_ci = fdf_boolean('optimize_ci', .false.)
write(6,*) ' optimize_ci = ', optimize_ci
! Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
optimize_jastrow = fdf_boolean('optimize_jastrow', .false.)
write(6,*) ' optimize_jastrow = ', optimize_jastrow
optimize_orbitals = fdf_boolean('optimize_orbitals', .false.)
write(6,*) ' optimize_orbitals = ', optimize_orbitals
write(6,'(A)')
write(6,*) '------------------------------------------------------'
!Integer numbers (keyword, default_value). The variable is assigned default_value when keyword is not present
! &optwf ncore 0 nextorb 280 no_active 0
! &optwf nblk_max 200 nopt_iter 2
ncore = fdf_integer('ncore', 0)
write(6,fmt=int_format) 'NCore =', ncore
nextorb = fdf_integer('nextorb', 0)
write(6,fmt=int_format) 'Next Orb =', nextorb
no_active = fdf_integer('no_active', 0)
write(6,fmt=int_format) 'no_active =', no_active
nblk_max = fdf_integer('nblk_max', 0)
write(6,fmt=int_format) 'nblk max =', nblk_max
nopt_iter = fdf_integer('nopt_iter', 0)
write(6,fmt=int_format) 'nopt_iter =', nopt_iter
! floats (keyword, default_value) variable is assigned default_value when keyword is not present
! &optwf sr_tau 0.025 sr_eps 0.001 sr_adiag 0.01
! &optwf isample_cmat 0 energy_tol 0.0
sr_eps = fdf_double('sr_eps', 0.025d0)
write(6,fmt=real_format) 'sr_eps:', sr_eps
! logical :: true, .true., yes, T, 1, and TRUE are equivalent
debug = fdf_boolean('Debug', .TRUE.)
write(6,'(A, L2)') 'Debug:', debug
! floats/integers/strings/boolean can be parsed generically using fdf_get
sr_tau = fdf_get('sr_tau', 0.025d0)
write(6,fmt=real_format) 'sr_tau:', sr_tau
sr_eps = fdf_get('sr_eps', 0.001d0)
write(6,fmt=real_format) 'sr_eps:', sr_eps
sr_adiag = fdf_get('sr_adiag', 0.01d0)
write(6,fmt=real_format) 'sr_adiag:', sr_adiag
nspin1 = fdf_get('nspin1', 1)
write(6,fmt=int_format) 'nspin1 from global.fdf ', nspin1
energy_tol = fdf_get('energy_tol', 0.00001d0)
write(6,fmt=real_format) 'energy_tol:', energy_tol
! &optwf method sr_n multiple_adiag 0
opt_method = fdf_get('opt_method', "sr_n")
write(6,*) 'Optimization method ', opt_method
write(6,fmt=string_format) 'Optimization method ', opt_method
multiple_adiag = fdf_get('multiple_adiag', .false.)
write(6,*) 'multiple_adiag:', multiple_adiag
! logical :: true, .true., yes, T, and TRUE are equivalent
debug = fdf_boolean('Debug', .TRUE.)
write(6,'(A, L2)') 'Debug:', debug
! ianalyt_lap 1 isc 2 nspin1 1 nspin2 1 ifock 0
analytic_laplacian = fdf_get('ianalyt_lap', 1)
write(6,*) 'analytic laplacian from global.fdf pointer explained ', ianalyt_lap
nspin1 = fdf_get('nspin1', 1)
write(6,*) 'nspin1 from global.fdf ', nspin1
nspin2 = fdf_get('nspin2', 1)
write(6,*) 'nspin2 from global.fdf ', nspin2
ifock = fdf_get('ifock', 1)
write(6,*) 'ifock from global.fdf ', ifock
write(6,fmt=logical_format) 'multiple_adiag:', multiple_adiag
! mixed types in one line (for example, reading a number with units)
@ -169,17 +117,6 @@ PROGRAM iochamp
! Additional keywords. check if they clash with existing
excess_charge = fdf_integer('excess_charge', 0)
write(6,fmt=int_format) 'Excess charges =', excess_charge
multiplicity = fdf_integer('multiplicity', 1) ! default multiplicity singlet. An assertion is needed
write(6,fmt=int_format) 'multiplicity =', multiplicity
! write(6,'(A,4X)') 'optimize_wavefunction using bline', (subblock(i), i = 1, 4)
if (fdf_block('general', bfdf)) then
@ -231,9 +168,8 @@ PROGRAM iochamp
if (fdf_block('molecule', bfdf)) then
! External file reading
write(6,*) 'beginning of external file coordinates block '
write(6,*) 'Beginning of external file coordinates block '
ia = 1
! write(*,*) "linecount", fdf_block_linecount("molecule")
do while((fdf_bline(bfdf, pline)))
! get the integer from the first line
@ -284,37 +220,9 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
if (fdf_block('inline_xyz', bfdf)) then
! Forward reading
write(6,*) 'Reading an inline_xyz block '
ia = 1
do while((fdf_bline(bfdf, pline)))
if (pline%ntokens == 1) then
number_of_atoms = fdf_bintegers(pline, 1)
write(*,*) "Number of atoms", number_of_atoms
endif
na = number_of_atoms
if (pline%ntokens == 4) then
symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3
xa(i,ia) = fdf_bvalues(pline, i)
enddo
ia = ia + 1
endif
enddo
write(6,*) 'Inline XYZ Coordinates block:'
do ia= 1, na
write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
enddo
endif
write(6,'(A)')
write(6,*) '------------------------------------------------------'
! Determinants as a block. read directly from the input file
@ -361,18 +269,20 @@ PROGRAM iochamp
if (.not. allocated(det_coeff)) allocate(det_coeff(ndeterminants))
read(11,*) (det_coeff(i), i=1,ndeterminants)
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
write(*,fmt) (det_coeff(i), i=1,ndeterminants)
! write(*,'(<ndeterminants>(f11.8, 1x))') (det_coeff(i), i=1,ndeterminants) ! for Intel Fortran
nbeta = nelectrons - nalpha
! allocate the orbital mapping array
if (.not. allocated(iworbd)) allocate(iworbd(nelectrons, ndeterminants))
write(*,*) "total number of electrons ", nelectrons
write(*,*) " number of alpha electrons ", nalpha
write(*,*) " number of beta electrons ", nbeta
write(fmt,*) '(', ndeterminants, '(f11.8,1x))'
write(*,fmt) (det_coeff(i), i=1,ndeterminants)
! allocate the orbital mapping array
if (.not. allocated(iworbd)) allocate(iworbd(nelectrons, ndeterminants))
do i = 1, ndeterminants
read(11,*) (iworbd(j,i), j=1,nelectrons)
enddo

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src/sample.det Normal file
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@ -0,0 +1,4 @@
&electrons nelec 22 nup 11
determinants 12 1
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
end

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src/test-champ.inp
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@ -3,7 +3,6 @@
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
pool ./pool
pseudopot BFD
basis BFD-T-normf0
%endmodule

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src/test-champ.out
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@ -1,37 +1,19 @@
title A Sample QMC input file parsed by libfdf interfaced to CHAMP
pool ./pool
molecule default.xyz # default value
pseudopot default.psp # default value
basis BFD-T-normf0.bas
determinants TZ_1M_500.det
orbitals default.orb # default value
jastrow default.jas # default value
jastrow_deriv default.jasder # default value
optimize_wavefunction T
optimize_ci F
optimize_jastrow T
optimize_orbitals T
ncore 0
nextorb 280
no_active 0 # default value
nblk_max 0 # default value
nopt_iter 2
sr_tau 0.2500000000E-01
sr_eps 0.1000000000E-02
sr_adiag 0.1000000000E-01
Debug T # default value
sr_tau 0.2500000000E-01
nspin1 1 # default value
energy_tol 0.1000000000E-04
opt_method sr_n
multiple_adiag F
Debug T # default value
ianalyt_lap 1
nspin1 1 # default value
nspin2 1 # default value
ifock 1 # default value
tau 0.3999999911E-01
etrial -408.1744362 eV
# above item originally: etrial -15.00000000 Ha
excess_charge 0 # default value
multiplicity 1 # default value
%block molecule
%block molecule
24