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failsafe mechanism added; new keywords added; beginning of the inline blocks

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This commit is contained in:
Ravindra Shinde 2021-03-04 12:14:57 +01:00
parent bfc4e951b7
commit d6cb6538e7
6 changed files with 103 additions and 144 deletions
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2
src/build.sh
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@ -1,5 +1,5 @@
#!/bin/bash
ifort -c periodic_table_m.f90
ifort -c periodic_table_m.F90
ifort -c keywords_m.F90
ifort iochamp.f90 keywords_m.o periodic_table_m.o /usr/local/lib/libfdf.a

164
src/iochamp.f90
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@ -5,7 +5,9 @@ PROGRAM iochamp
USE fdf
USE prec
USE parse
use io_fdf
USE io_fdf
USE utils
! Note the following two modules are being used to store and process the parsed data
use keywords
@ -33,6 +35,7 @@ PROGRAM iochamp
!type(fdf_file) :: fdffile
integer :: max_iteration, max_iter, linecount, argument(5)
real(dp) :: float_value
character(len=1) :: char1
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)'
@ -176,8 +179,18 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
! 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
@ -203,7 +216,7 @@ PROGRAM iochamp
ia = 1
open (unit=12,file=file_molecule, iostat=iostat, action='read' )
if (iostat .ne. 0) error stop "Problem in operning the molecule file"
if (iostat .ne. 0) error stop "Problem in opening the molecule file"
read(12,*) natoms
print*, "natoms ", natoms
if (.not. allocated(cent)) allocate(cent(3,natoms))
@ -237,8 +250,8 @@ PROGRAM iochamp
! write(*,*) "linecount", fdf_block_linecount("molecule")
do while((fdf_bline(bfdf, pline)))
if (pline%ntokens == 1) then
! get the integer from the first line
if ((pline%id(1) .eq. "i") .and. (pline%ntokens .eq. 1)) then ! check if it is the only integer present in a line
natoms = fdf_bintegers(pline, 1)
write(*,*) "Number of atoms = ", natoms
endif
@ -325,123 +338,40 @@ PROGRAM iochamp
write(6,*) '------------------------------------------------------'
! Determinants as a block. read directly from the input file
! under construction
if (fdf_block('determinants', bfdf)) then
ia = 1
do while(fdf_bline(bfdf, pline))
symbol(ia) = fdf_bnames(pline, 1)
do i= 1, 3
xa(i,ia) = fdf_bvalues(pline, i)
enddo
ia = ia + 1
enddo
na = ia - 1
! if (fdf_block('inline_xyz2', bfdf)) then
! ! Forward reading
! write(6,*) 'Reading an inline_xyz2 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 XYZ2 Coordinates block:'
! do ia= 1, na
! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
! enddo
! endif
! write(6,'(A)')
endif
! write(6,*) '------------------------------------------------------'
! if (fdf_block('molecule2', bfdf)) then
! ! External file reading
! write(6,*) 'beginning of external file coordinates block '
! ia = 1
! ! write(*,*) "linecount", fdf_block_linecount("molecule")
! 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
! endif
! write(6,*) 'Coordinates from Molecule2 block: External file'
! do ia= 1, na
! write(6,'(A4,3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
! enddo
! write(6,'(A)')
! write(6,*) '------------------------------------------------------'
if (fdf_block('Coordinates', bfdf)) then
write(6,*) 'Coordinates:'
do ia = 1, na
write(6,'(A, 4x, 3F10.6)') symbol(ia), (xa(i,ia),i=1,3)
enddo
endif
write(6,*) '------------------------------------------------------'
! if ( fdf_block('ListBlock',bfdf) ) then
! i = 0
! do while ( fdf_bline(bfdf,pline) )
! i = i + 1
! na = fdf_bnlists(pline)
! write(*,'(2(a,i0),a)') 'Listblock line: ',i,' has ',na,' lists'
! do ia = 1 , na
! j = -1
! call fdf_bilists(pline,ia,j,isa)
! write(*,'(tr5,2(a,i0),a)') 'list ',ia,' has ',j,' entries'
! call fdf_bilists(pline,ia,j,isa)
! write(*,'(tr5,a,1000(tr1,i0))') 'list: ',isa(1:j)
! end do
! end do
! end if
! if ( fdf_islreal('list_floats') .and. fdf_islist('list_floats') &
! .and. (.not. fdf_islinteger('list_floats')) ) then
! na = -1
! call fdf_list('list_floats',na,listr)
! write(*,'(tr1,a,i0,a)') 'list_floats has ',na,' entries'
! if ( na < 2 ) stop 1
! call fdf_list('list_floats',na,listr)
! write(*,'(tr5,a,1000(tr1,f12.8))') 'list_floats: ',listr(1:na)
! else
! write(*,*)'list_floats was not recognized'
! stop 1
! end if
! write(6,'(A)')
! write(6,*) '------------------------------------------------------'
write(6,'(A)') " Determinants Block"
write(6,*) '------------------------------------------------------'
if (.not. fdf_block('determinants', bfdf)) then
! External file reading
if ( fdf_load_defined('determinants') ) then
! External file reading
write(6,'(A)') " Determinants Block"
write(6,*) '------------------------------------------------------'
write(6,*) 'Reading the determinants block from an external file '
ia = 1
! call io_status()
@ -450,6 +380,7 @@ PROGRAM iochamp
! print*, "pline obtained", (fdf_bline(bfdf, pline))
open (unit=11,file=file_determinants, iostat=iostat, action='read' )
if (iostat .ne. 0) error stop "Problem in opening the determinant file"
read(11,*) temp1, temp2, nelectrons, temp3, nalpha
read(11,*) temp1, ndeterminants, nexcitation
@ -479,12 +410,11 @@ PROGRAM iochamp
read(11,*) temp1
if (temp1 == "end" ) write(*,*) "Determinant File read successfully "
close(11)
endif
endif ! condition if load determinant is present
endif ! condition determinant block not present
write(6,'(A)')

10
src/keywords_m.F90
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@ -136,6 +136,12 @@ MODULE keywords
public :: opt_method
public :: multiple_adiag
! public :: nvalence
public :: excess_charge
public :: multiplicity
! Following not yet added
! rlobx(y) Lobachevsky parameters for Fock expansion
! ipq,iacc_rej,icross,icuspg,idiv_v
@ -326,4 +332,8 @@ MODULE keywords
character(len=20) :: opt_method
! integer :: nvalence
integer :: multiplicity
integer :: excess_charge
end module

38
src/periodic_table_m.f90 → src/periodic_table_m.F90
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@ -18,6 +18,8 @@ module periodic_table
character(len=20) :: name
character(len=3) :: symbol
integer(kind=i1) :: znuclear
integer(kind=i1) :: core
integer(kind=i1) :: nvalence
integer(kind=i1) :: isotope = 1 ! currently supports only the most abundant
! future plans
! covalent_radii
@ -36,75 +38,75 @@ module periodic_table
select case(sym)
case("hydrogen", "Hydrogen", "H", "1")
atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.007825, znuclear=1)
atom = atom_t(name="hydrogen", symbol="H", atomic_mass=1.007825, znuclear=1, core=0, nvalence=1)
case("helium", "Helium", "He", "2")
atom = atom_t(name="helium", symbol="He", atomic_mass=4.00260, znuclear=2)
atom = atom_t(name="helium", symbol="He", atomic_mass=4.00260, znuclear=2, core=0, nvalence=2)
case("lithium", "Lithium", "Li", "3")
atom = atom_t(name="lithium", symbol="Li", atomic_mass=7.016003, znuclear=3)
atom = atom_t(name="lithium", symbol="Li", atomic_mass=7.016003, znuclear=3, core=2, nvalence=1)
case("beryllium", "Beryllium", "Be", "4")
atom = atom_t(name="beryllium", symbol="Be", atomic_mass=9.012182, znuclear=4)
atom = atom_t(name="beryllium", symbol="Be", atomic_mass=9.012182, znuclear=4, core=2, nvalence=2)
case("boron", "Boron", "B", "5")
atom = atom_t(name="boron", symbol="B", atomic_mass=11.009305, znuclear=5)
atom = atom_t(name="boron", symbol="B", atomic_mass=11.009305, znuclear=5, core=2, nvalence=3)
case("carbon", "Carbon", "C", "6")
atom = atom_t(name="carbon", symbol="C", atomic_mass=12.000000, znuclear=6)
atom = atom_t(name="carbon", symbol="C", atomic_mass=12.000000, znuclear=6, core=2, nvalence=4)
case("nitrogen", "Nitrogen", "N", "7")
atom = atom_t(name="nitrogen", symbol="N", atomic_mass=14.003074, znuclear=7)
atom = atom_t(name="nitrogen", symbol="N", atomic_mass=14.003074, znuclear=7, core=2, nvalence=5)
case("oxygen", "Oxygen", "O", "8")
atom = atom_t(name="oxygen", symbol="O", atomic_mass=15.994915, znuclear=8)
atom = atom_t(name="oxygen", symbol="O", atomic_mass=15.994915, znuclear=8, core=2, nvalence=6)
case("fluorine", "Fluorine", "F", "9")
atom = atom_t(name="fluorine", symbol="F", atomic_mass=18.9984032, znuclear=9)
atom = atom_t(name="fluorine", symbol="F", atomic_mass=18.9984032, znuclear=9, core=2, nvalence=7)
case("neon", "Neon", "Ne", "10")
atom = atom_t(name="neon", symbol="Ne", atomic_mass=19.992435, znuclear=10)
atom = atom_t(name="neon", symbol="Ne", atomic_mass=19.992435, znuclear=10, core=2, nvalence=8)
case("sodium", "Sodium", "Na", "11")
atom = atom_t(name="sodium", symbol="Na", atomic_mass=22.989767, znuclear=11)
atom = atom_t(name="sodium", symbol="Na", atomic_mass=22.989767, znuclear=11, core=10, nvalence=1)
case("magnesium", "Magnesium", "Mg", "12")
atom = atom_t(name="magnesium", symbol="Mg", atomic_mass=23.985042, znuclear=12)
atom = atom_t(name="magnesium", symbol="Mg", atomic_mass=23.985042, znuclear=12, core=10, nvalence=2)
case("aluminum", "Aluminum", "aluminium", "Aluminium", "Al", "13")
atom = atom_t(name="aluminum", symbol="Al", atomic_mass=26.981540, znuclear=13)
atom = atom_t(name="aluminum", symbol="Al", atomic_mass=26.981540, znuclear=13, core=10, nvalence=3)
case("silicon", "Silicon", "Si", "14")
atom = atom_t(name="silicon", symbol="Si", atomic_mass=27.976927, znuclear=14)
atom = atom_t(name="silicon", symbol="Si", atomic_mass=27.976927, znuclear=14, core=10, nvalence=4)
case("phosphorus", "Phosphorus", "P", "15")
atom = atom_t(name="phosphorus",symbol="P", atomic_mass=30.973762, znuclear=15)
atom = atom_t(name="phosphorus",symbol="P", atomic_mass=30.973762, znuclear=15, core=10, nvalence=5)
case("sulfur", "Sulfur", "sulphur", "Sulphur", "S", "16")
atom = atom_t(name="sulfur", symbol="S", atomic_mass=31.972070, znuclear=16)
atom = atom_t(name="sulfur", symbol="S", atomic_mass=31.972070, znuclear=16, core=10, nvalence=6)
case("chlorine", "Chlorine", "Cl", "17")
atom = atom_t(name="chlorine", symbol="Cl", atomic_mass=34.968852, znuclear=17)
atom = atom_t(name="chlorine", symbol="Cl", atomic_mass=34.968852, znuclear=17, core=10, nvalence=7)
case("argon", "Argon", "Ar", "18")
atom = atom_t(name="argon", symbol="Ar", atomic_mass=39.962384, znuclear=18)
atom = atom_t(name="argon", symbol="Ar", atomic_mass=39.962384, znuclear=18, core=10, nvalence=8)
case default
error stop "Unknown element's atomic number or symbol"

27
src/test-champ.inp
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@ -1,16 +1,29 @@
title "A Sample QMC input file parsed by libfdf interfaced to CHAMP"
pool ./pool
pseudopot BFD
basis BFD-T-normf0
pool ./pool
pseudopot BFD
basis BFD-T-normf0
%include global.inp
%block molecule < caffeine.xyz
%include global.inp
load molecule caffeine.xyz
load basis BFD-T-normf0.bas
load determinants TZ_1M_500.det
#load determinants TZ_1M_500.det
%block molecule < caffeine.xyz
#%block pseudopotential
#%end block
%module optimization
optimize_wavefunction 1

6
src/test-champ.out
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@ -3,7 +3,7 @@ pool ./pool
molecule caffeine.xyz
pseudopot default.psp # default value
basis BFD-T-normf0.bas
determinants TZ_1M_500.det
determinants default.det # default value
orbitals default.orb # default value
jastrow default.jas # default value
jastrow_deriv default.jasder # default value
@ -30,6 +30,8 @@ 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
@ -59,3 +61,5 @@ etrial -408.1744362 eV
H 3.2249 1.5791 0.8255
H 2.6431 2.5130 -0.5793
%endblock molecule
#:block? determinants F
#:defined? determinants F