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gencl_main.f08
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gencl_main.f08
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program gencl_main
use m_parameters
use m_globals
use m_tools
use m_io
use m_generate
implicit none
! all function nams start with f_ and subroutines with s_
! local variables
! left = position of the first '(' in the string
! right = position of the first ')' in the string
! sumq = total number of q(i) for each configuration
! nl = total quantum number for each reference set
! const = total number of qi for the first reference set
! elv = eli for virtual set
! pl = parity of qi for reference set
! llmin = minimum angular coupling of the pair
! llmax = maximum angular coupling of the pair
! str = string to be packed as output for replacement
! elv = electron label for virtual set
! mv = number of electron for virtual set
! vl = parity for each qi in virtual set
! header = csf list header
! shells = csf list closed shell(s)
! act = csf list active set of orbital(s)
! ref = csf list reference configuration(s)
! repl = csf list number of replacements
! finals = csf list final term(s)
! nref = number of reference sets
! nrpl = number of replacements
! nftm = number of final terms
! nels = number of electrons
! PROCESS THE REFERENCE SET
!
! m = maximin number of eli for reference set
! els = storage of eli for different reference set
! qs = storage of qi for each reference set
! ms = storage of m for each reference set
! strl = temporary string
! PROCESS THE ACTIVE SET - the member of the input is limited to nels
!
! nq = number of configurations
! ela = eli for active set
! qa = qi for active set
! ma = number of eli for active set
! rl = L-value for each shell
! f(i) = maximum allowed number of electrons for each shell
! h(i) = number of unassigned electrons or ``holes'' for each shell
! rl = parity of eli of reference set
! vl = parity of eli of virtual set
! pl = pairty for the pair qi and qj in reference set
real(kind=r8) :: s, sumq
integer(kind=i4) :: i, j, k, l
integer(kind=i4) :: dflag, iflag, sflag, itype, left, right
integer(kind=i4) :: ll1, ll2, llmax, llmin, lmax, lmin, lvir, nvir
integer(kind=i4) :: minq1, mv, n, n1, n2, nc, nl, nrepl, pl
character(len=1) :: ch1
character(len=2) :: ch2
character(len=3) :: ch3
character(len=72) :: strl, strr
character(len=72) :: temp
character(len=3), dimension(ncoupl) :: couple
character(len=60), dimension(nels) :: finals
character(len=3), dimension(nels) :: elb, elc, elv
integer(kind=i4), dimension(nels) :: f, h, vl
integer(kind=i4) :: q1, q2, q3, q4, q5 ! occupation numbers (1-5)
integer(kind=i4) :: q6, q7, q8, q9, q10 ! occupation numbers (6-10)
integer(kind=i4) :: q11, q12, q13, q14, q15 ! occupation numbers (11-15)
nq = 0 ! init number of configurations
iflag = 0 ! and some flags
sflag = 0 !
dflag = 0 !
! ... Print program header
write (0,*)
write (0,*) ' -----------------------------------------------------------'
write (0,*) ' '
write (0,*) ' G E N C L 9 0 '
write (0,*) ' ============= '
write (0,*) ' A code to GENerate Configuration Lists '
write (0,*) ' '
write (0,*) ' Modern Fortran version with support for old (ATSP) '
write (0,*) ' and new (ATSP2K) style coupling formatting '
write (0,*) ' '
write (0,*) ' -----------------------------------------------------------'
write (0,*)
! ... if the user needs to obtain information about input format,
! call subroutine s_help
write (0,'(a59)', advance='no') ' - Type "h" if you need Help about the input format [h/*]: '
read (5,'(a)') strl
i = index(strl,'H')
j = index(strl,'h')
if ( i/=0 .or. j/=0 ) call s_help
! ... read and analysis the input data
! ... get old or new style coupling formatting
! n => pre atsp2k style, y => atsp2k style (denser)
50 write (0,'(a52)', advance='no') ' - New style coupling formatting (ATSP2K)? [*/n/b]: '
read (5,'(a1)') answ_coupl_fmt_new
i = index(answ_coupl_fmt_new,'B')
j = index(answ_coupl_fmt_new,'b')
if ( i/=0 .or. j/=0 ) go to 50
if ( answ_coupl_fmt_new == 'N') answ_coupl_fmt_new = 'n'
if ( answ_coupl_fmt_new == 'Y') answ_coupl_fmt_new = 'y'
! ... get header string
100 write (0,'(a21)',advance='no') ' - Give list header: '
read (5,'(a)') header
!ch1 = ch3(2:2) ! CHECK THIS! IS CH3 REALLY DEFINED?
200 do
! ... Closed Shells - check if it satisfies the FORMAT(18(1X,A3))
write (0,'(a23)',advance='no') ' - Give closed shells: '
read (5,'(a)') temp
i = index(temp,'B')
j = index(temp,'b')
if ( i/=0 .or. j/=0 ) go to 100
n = 2
shells = ' '
do
if ( index(temp,' ')>2 ) then
call s_del(temp)
j = ichar(temp(1:1))
if ( j<ord0 .or. j>ord9 ) then
write (0,*) ' INPUT ERROR !'
exit
end if
shells(n:n+2) = temp(:3)
n = n + 4
call s_strsh(temp,4)
cycle
end if
go to 300
end do
end do
300 do
! ... Input Reference Set, and check the input error
write (0,'(a35)',advance='no') ' - Give reference configuration 1: '
call s_input(nels,nref,ref,iflag,sflag,dflag,*200,*300)
do i = 1, nref
sumq = 0
nl = 0
temp = ref(i)
do
if ( temp(1:5)/=' ' ) then
call s_del(temp)
! ... error if the input has unmatched parenthesis
left = index(temp,'(')
right = index(temp(:7),')')
if ( left==0 .or. right==0 ) then
write (0,*) ' Unmatched parenthesis!', &
&' Please input again .'
go to 400
end if
! ... error if number of electron is more than FULL
ch3 = temp(left+1:right-1)
n = f_ictoi(ch3)
l = f_lval(temp(2:2))
if ( n>l*4+2 ) then
write (0,*) &
&' Number of electrons in a shell is more than FULL !'
go to 400
end if
sumq = sumq + n
nl = nl + n*l
call s_strsh(temp,right+1)
cycle
end if
! ... The first Reference Set is defined as the standard value
if ( i==1 ) then
const = int(sumq)
parityval = mod(nl,2)
else
! ... Error if members of the reference set have different
! electron numbers or parity
if ( int(sumq)/=const ) then
write (0,*) ' Total number of electrons is wrong!'
go to 400
end if
if ( mod(nl,2)/=parityval ) then
write (0,*) ' Parity is wrong!'
go to 400
end if
end if
exit
end do
end do
exit
400 end do
! ... Input Active Set
500 write (0,'(a20)',advance='no') ' - Give active set: '
read (5,'(A)') act
i = index(act,'B')
j = index(act,'b')
if ( i/=0 .or. j/=0 ) go to 300
if ( act/=' ' ) then
write (0,'(a29)',advance='no') ' - Give set generation type: '
read *, itype
end if
600 do
! ... Input Replacement
write (0,'(a22)',advance='no') ' - Give replacements: '
iflag = 1
call s_input(nels,nrepl,repl,iflag,sflag,dflag,*500,*800)
! ... if replacement = S or D or SD, input virtual set
if ( sflag==0 .and. dflag==0 ) exit
write (0,'(a21)',advance='no') ' - Give virtual set: '
read (5,'(a)') virtul
temp = virtul
j = index(temp,' ')
temp(j:j) = ','
mv = 0
! ... Decompose the input of Virtual Set
do while ( temp(:5)/=' ' )
mv = mv + 1
if ( mv>(nels) ) then
write (0,*) ' Virtual set too large: max = ', nels
stop
end if
call s_del(temp)
j = index(temp,',')
vl(mv) = mod(f_lval(temp(2:2)),2)
! ... Convert the input of uppercase to lowercase and assign value ELVi
n = ichar(temp(2:2))
if ( n>=ordua .and. n<=orduz ) then
temp(2:2) = char(n-ordua+ordla)
end if
elv(mv) = temp(:j-1)
call s_strsh(temp,j+1)
end do
do
write (0,'(a15)',advance='no') ' - From shell: '
read (5,'(A)') temp
i = index(temp,'B')
j = index(temp,'b')
if ( i/=0 .or. j/=0 ) exit
call s_del(temp)
nvir = ichar(temp(1:1)) - ord0
if ( nvir<1 .or. nvir>9 ) then
write (0,*) ' Please input digit for the shell position!'
cycle
end if
do
write (0,'(a13)',advance='no') ' - To shell: '
read (5,'(a)') temp
i = index(temp,'B')
j = index(temp,'b')
if ( i/=0 .or. j/=0 ) go to 700
call s_del(temp)
lvir = ichar(temp(:1)) - ord0
if ( lvir<0 .or. lvir>9 ) then
write (0,*) ' Please input digit for the shell position!'
cycle
end if
go to 800
end do
end do
700 end do
! ... Input Final Terms
800 write (0,'(a21)',advance='no') ' - Give final terms: '
iflag = 0
call s_input(nels,nftm,finals,iflag,sflag,dflag,*600,*900)
do i = 1, nftm
ch2 = finals(i)(:2)
! ... Conver the input of lowercase to uppercase
n = ichar(ch2(2:2))
if ( n>=ordla .and. n<=ordlz ) then
ch2(2:2) = char(n-ordla+ordua)
end if
ftm(i) = ch2
end do
! ... open the file for ci.lst
900 open (7,file=fname,status='UNKNOWN')
! ... print out all input data of the user
write (6,10011)
10011 format (///////t5,'*************** I N P U T', &
&' D A T A **********'///)
write(6,'(a39,1x,a1)') ' New style (ATSP2K) coupling format : ', answ_coupl_fmt_new
write (6,10012) header
10012 format (t5,' Header : ',a60/)
write (6,10013) shells
10013 format (t5,' Closed shells : ',a60/)
write (6,10014) ref(1)
10014 format (t5,' Reference Set : ',a60/)
do i = 2, nref
write (6,10033) i, ref(i)
end do
write (6,10015) act
10015 format (t5,' Active Set : ',a60/)
write (6,10016) repl(1)
10016 format (t5,' Replacements : ',a60/)
if ( sflag/=0 .or. dflag/=0 ) then
write (6,10017) virtul
10017 format (t5, ' Virtual Set : ',a72/)
write (6,*) ' From which shell : ', char(nvir+ord0)
write (6,*)
write (6,*) ' To which shell : ', char(lvir+ord0)
write (6,*)
end if
do i = 2, nrepl
write (6,10033) i, repl(i)
end do
write (6,10018) finals(1)
10018 format (t5,' Final Terms : ',a60/)
do i = 2, nftm
write (6,10033) i, finals(i)
end do
write (7,10019) header
10019 format (' ',a60)
write (7,'(1X,A72)') shells
! ... process the reference set
! m = maximin number of eli for reference set
! els = storage of eli for different reference set
! qs = storage of qi for each reference set
! ms = storage of m for each reference set
! strl = temporary string
do nf = 1, nref
m = 0
temp = ref(nf)
do i = 1, nels
! ... Decompose the input for Reference Set
if ( temp(:5)==' ' ) then
q(i) = 0
exit
end if
call s_del(temp)
left = index(temp,'(')
right = index(temp,')')
m = m + 1
! ... convert the input of uppercase to lowercase, and assign initial
! values for ELi and Qi
ch3 = temp(:left-1)
n = ichar(ch3(2:2))
if ( n>=ordua .and. n<=orduz ) then
ch3(2:2) = char(n-ordua+ordla)
end if
el(m) = ch3
ch3 = temp(left+1:right-1)
q(m) = f_ictoi(ch3)
call s_strsh(temp,right+1)
end do
do j = 1, nels
qs(j,nf) = 0
end do
! ... Add new electrons to the first configuration
if ( nf==1 ) then
do j = 1, m
els(j) = el(j)
qs(j,nf) = q(j)
end do
ms(nf) = m
else
do j = 1, m
n = ms(1)
do i = 1, n
if ( el(j)==els(i) ) then
qs(i,nf) = q(j)
go to 920
end if
end do
n = n + 1
if ( n>nels ) then
write (0,*) ' Too many shells in reference set: max = ', nels
stop
end if
ms(1) = n
els(n) = el(j)
qs(n,nf) = q(j)
920 end do
ms(nf) = n
end if
! ... generate all couplings for the reference set
! max = -5 means the first time to call subroutine s_coupld
k = 0
do i = 1, m
if ( q(i)/=0 ) then
k = k + 1
elb(k) = el(i)
qb(k) = q(i)
end if
end do
maxfinal = -5
call s_coupld(elb,qb,k,elc,nc,*1100)
if ( nc/=0 ) then
write (6,10020)
10020 format (// &
&' GENERATE ALL COUPLINGS FOR EACH MEMBER OF THE REFERENCE SET'&
& //)
call s_print(elc,qb,k,nc,1)
end if
! ... Compute max and min value for the finals.
! Rule : MAXFINAL = 2*|S+L| , MINFINAL = 2*|S-L|
if ( nf==1 ) then
maxfinal = 0
minfinal = 100
do i = 1, nc
n = 2*k - 1
read (file3(i),'(9(a3))') (couple(j),j=1,n)
ch3 = couple(n)(1:1)
ch1 = couple(n)(2:2)
s = real((f_ictoi(ch3)-1),r8)/2.0_r8
l = f_lval(ch1)
lmin = 2_i4*abs( int(s,i4) - l )
lmax = 2_i4*abs( int(s,i4) + l )
if ( lmin<minfinal ) minfinal = lmin
if ( lmax>maxfinal ) maxfinal = lmax
end do
end if
end do
if ( act(:5)/=' ' ) then
! ... process the active set
! the member of the input is limited to nels .
!
! nq = number of configurations
! ela = eli for active set
! qa = qi for active set
! ma = number of eli for active set
! rl = L-value for each shell
! f = full value for each shell
ma = 0
temp = act
! ... Decompose the input of Active Set, Convert the input of uppercase
! to lowercase, assign values to ela,qa,rl,f .
do while ( ma<nels )
if ( temp(1:5)==' ' ) then
! ... nels is maximun value of active electrons
do i = ma + 1, nels
f(i) = 0
end do
do
! ... Generate other possible configurations from the given set
! f(i) is the maximum allowed number of electrons
! h(i) is the number of unassigned electrons or ``holes''
if ( itype==0 ) then
minq1 = 0
else if ( itype==1 ) then
minq1 = max0(min0(f(1),const)-1,0)
else if ( itype==2 ) then
minq1 = max0(min0(f(1),const)-2,0)
else if ( itype==3 ) then
minq1 = max0(min0(f(1),const)-3,0)
else
write (0,*) ' Unknown type: Re-enter'
read *, itype
cycle
end if
do q1 = min0(f(1),const), minq1, -1
h(1) = max0(0,const-q1)
do q2 = min0(f(2),h(1)), 0, -1
h(2) = max0(0,h(1)-q2)
do q3 = min0(f(3),h(2)), 0, -1
h(3) = max0(0,h(2)-q3)
do q4 = min0(f(4),h(3)), 0, -1
h(4) = max0(0,h(3)-q4)
do q5 = min0(f(5),h(4)), 0, -1
h(5) = max0(0,h(4)-q5)
do q6 = min0(f(6),h(5)), 0, -1
h(6) = max0(0,h(5)-q6)
do q7 = min0(f(7),h(6)), 0, -1
h(7) = max0(0,h(6)-q7)
do q8 = min0(f(8),h(7)), 0, -1
h(8) = max0(0,h(7)-q8)
do q9 = min0(f(9),h(8)), 0, -1
h(9) = max0(0,h(8)-q9)
do q10 = min0(f(10),h(9)), 0, -1
h(10) = max0(0,h(9)-q10)
do q11 = min0(f(11),h(10)), 0, &
& -1
h(11) = max0(0,h(10)-q11)
do q12 = min0(f(12),h(11)), &
& 0, -1
h(12) = max0(0,h(11)-q12)
do q13 = min0(f(13),h(12))&
& , 0, -1
h(13) &
& = max0(0,h(12)-q13)
do q14 = min0(f(14), &
& h(13)), 0, -1
h(14) = max0(0,h(13)-&
& q14)
if ( h(14)<=f(15) ) &
& then
q15 = h(14)
call s_config
end if
end do
end do
end do
end do
end do
end do
end do
end do
end do
end do
end do
end do
end do
end do
! ... Print Header of the output file
if ( nq==0 ) go to 1000
write (6,10022)
10022 format (// &
&' GENERATE ALL POSSIBLE CONFIGURATIONS FROM THE ACTIVE SET'&
& //)
j = index(header,' ')
write (6,10023) header(1:j)
10023 format (' '/t10,'------------- ',a,' --------'/)
write (6,10024) shells
10024 format (' Closed Shells : ',a60/)
write (6,10025) act
10025 format (' Active Set : ',a60/)
! ... Print all configurations generated from Active Set
write (6,*) ' Configurations :'
do i = 1, nq
read (file1(i),10034) (qa(j),j=1,ma)
if ( ela(1)(1:1)==' ' ) then
n = 27
else
n = 28
end if
k = 0
do j = 1, ma
if ( qa(j)/=0 .or. ma==2 ) then
k = k + 1
elb(k) = ela(j)
qb(k) = qa(j)
end if
end do
write (6,10026) (elb(j),qb(j),j=1,k)
10026 format (t28,8(1x,a3,'(',i2,')'))
end do
! ... For each new configuration, generate all possible couplings
n1 = 0
n2 = 0
do i = 1, nq
read (file1(i),10034) (qa(j),j=1,ma)
! ... omit ela(i) if corresponding qa(i)=0
k = 0
do j = 1, ma
if ( qa(j)/=0 .or. ma==2 ) then
k = k + 1
elb(k) = ela(j)
qb(k) = qa(j)
end if
end do
! ... omit configurations which have more than 8 shells
if ( k<=8 ) then
call s_coupld(elb,qb,k,elc,nc,*1100)
if ( nc>0 ) then
write (6,10027)
10027 format (//' LIST THE COUPLINGS FOR EACH', &
&' CONFIGURATION GENERATED BY THE ACTIVE SET' &
& //)
call s_print(elc,qb,k,nc,2)
else
n2 = n2 + 1
end if
else
n1 = n1 + 1
end if
end do
if ( n1/=0 ) print 10028, n1
10028 format (t5,'Too many occuplied shells --- ',i3, &
&' configuration omitted!')
if ( n2/=0 ) print 10029, n2
10029 format (t5,'No final term as your selection for ',i3, &
&' Active set!')
if ( nrepl/=0 ) go to 1000
go to 1100
end do
else
call s_del(temp)
ma = ma + 1
n = ichar(temp(2:2))
if ( n>=ordua .and. n<=orduz ) then
temp(2:2) = char(n-ordua+ordla)
end if
ela(ma) = temp(:2)
rl(ma) = f_lval(temp(2:2))
if ( rl(ma)>3 ) then
f(ma) = 2
else
f(ma) = min0(const,4*rl(ma)+2)
end if
call s_strsh(temp,4)
end if
end do
write (0,*) 'Too many electrons in the active set: MAX= 15'
stop
end if
! ... process the replacements
!
! strl : string of the left side of '='
! strr = string of the right side of '='
1000 if ( sflag/=0 .or. dflag/=0 ) then
! ... process the virtual set
!
! rl = parity of eli of reference set
! vl = parity of eli of virtual set
do nf = 1, nref
! ... set the initial values of reference set
m = ms(nf)
do i = 1, nels
ch3 = els(i)
el(i) = ch3
elb(i) = ch3
q(i) = qs(i,nf)
qb(i) = q(i)
rl(i) = mod(f_lval(ch3(2:2)),2)
end do
if ( sflag/=0 .or. dflag==0 ) then
! ... preparation for the single replacement
ql(1) = 1
ml = 1
qr(1) = 1
mr = 1
do i = nvir, lvir
if ( q(i)/=0 ) then
ell(1) = el(i)
if ( rl(i)>0 ) then
n = 1
else
n = 0
end if
do j = 1, mv
! ... Replace Qi of Reference Set which has the same parity
! with Qj of Virtual Set
if ( vl(j)==n ) then
elr(1) = elv(j)
call s_replace(elb,qb,k,*1002)
call s_coupld(elb,qb,k,elc,nc,*1100)
if ( nc>0 ) then
write (6,10030)
10030 format (//' FOR VIRTUAL SET, ', &
&'GENERATE CONFIGURATION AND COUPLINGS FOR S-REPLACEMENT'&
& //)
nr = nels
temp = ell(1)//' = '//elr(1)
call s_del(temp)
repl(nr) = temp
call s_print(elc,qb,k,nc,4)
end if
end if
1002 end do
end if
end do
end if
! ... Replace pairs of q(i) and q(j) by double virtual set
! pl = pairty for the pair qi and qj in reference set
if ( dflag==0 ) exit
ml = 2
ql(1) = 1
ql(2) = 1
do i = nvir, lvir - 1
ell(1) = el(i)
ll1 = f_lval(ell(1)(2:2))
do j = i + 1, m
if ( q(i)/=0 .and. q(j)/=0 ) then
ell(2) = el(j)
ll2 = f_lval(ell(2)(2:2))
temp = ell(1)//'.'//ell(2)//' = '
llmin = iabs(ll1-ll2)
llmax = ll1 + ll2
pl = mod(llmax,2)
call s_vpair(elv,mv,pl,llmin,llmax,temp,*1100)
end if
end do
end do
! ... Replace pairs of (Qi)=2 by Double Virtual Set
ml = 1
ql(1) = 2
do i = nvir, lvir
if ( q(i)>1 ) then
ell(1) = el(i)
ll1 = f_lval(ell(1)(2:2))
llmin = 0
llmax = ll1 + ll1
temp = ell(1)//'(2) = '
pl = mod(llmax,2)
call s_vpair(elv,mv,pl,llmin,llmax,temp,*1100)
end if
end do
end do
else
n1 = 0
do nr = 1, nrepl
strr = repl(nr)
j = index(strr,'=')
strl = strr(1:j-1)
call s_strsh(strr,j+1)
! ... Decompose the substring on the left of ''=''
! ell = old value of eli to be replaced
! ql = old value of qi to be replaced
! ml = number of old value of eli to be replaced
call s_del(strl)
call s_decomp(strl,ell,ql,ml)
! ... Decompose the substring on the right of ''=''
!
! elr = new value of eli
! qr = new varue of qi
! mr = number of the new value of eli
call s_del(strr)
call s_decomp(strr,elr,qr,mr)
! ... For each Replacement, replace all Reference Sets
do nf = 1, nref
m = ms(nf)
if ( m>=ml ) then
do i = 1, m
el(i) = els(i)
q(i) = qs(i,nf)
end do
call s_replace(elb,qb,k,*1020)
call s_coupld(elb,qb,k,elc,nc,*1100)
if ( nc>0 ) then
write (6,10031)
10031 format (//' FOR EACH REPLACEMENT, GENERATE', &
&' CONFIGURATIONS AND COUPLINGS FOR THE REFERENCE SET'&
& //)
call s_print(elc,qb,k,nc,3)
else
n1 = n1 + 1
end if
end if
1020 end do
end do
if ( n1/=0 ) write (0,10032) n1
10032 format (t5,'No Final Term as selected for ',i3,' Replacements!')
end if
! ... Program ending
1100 write (7,'(a1)') '*'
close (7)
write (0,*)
write (0,*) ' OK !'
write (0,*) ' List of configurations and their couplings'
write (0,*) ' is in the file ', fname
10033 format (t29,i2,' : ',a60/)
10034 format (21(i2))
end program gencl_main