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Now print_mo works with the new version of Molden, loc_cele fixed.

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This commit is contained in:
Lorenzo Tenti 2016-03-14 17:32:20 +01:00
parent 6d30dabc8b
commit 34dce5e161
6 changed files with 288 additions and 102 deletions
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2
config/ifort.cfg
View File

@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xHost -O2 -ip -ftz -g
FCFLAGS : -O2 -xHost -ip -ftz
# Profiling flags
#################

6
configure vendored
View File

@ -251,6 +251,12 @@ def checking(d_dependency):
except (OSError,subprocess.CalledProcessError):
default_path = d_info[binary].default_path
if binary == 'f77zmq':
print ' ------------------- '
print ' ------------------- '
print default_path
print ' ------------------- '
print ' ------------------- '
if os.path.exists(default_path):
return default_path
else:

36
ocaml/qp_edit.ml
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@ -17,12 +17,12 @@ type keyword =
| Electrons
| Mo_basis
| Nuclei
| Hartree_fock
| Pseudo
| Integrals_bielec
| Determinants
| Perturbation
| Properties
| Determinants
| Hartree_fock
| Pseudo
;;
@ -32,12 +32,12 @@ let keyword_to_string = function
| Electrons -> "Electrons"
| Mo_basis -> "MO basis"
| Nuclei -> "Molecule"
| Hartree_fock -> "Hartree_fock"
| Pseudo -> "Pseudo"
| Integrals_bielec -> "Integrals_bielec"
| Determinants -> "Determinants"
| Perturbation -> "Perturbation"
| Properties -> "Properties"
| Determinants -> "Determinants"
| Hartree_fock -> "Hartree_fock"
| Pseudo -> "Pseudo"
;;
@ -86,18 +86,18 @@ let get s =
f Ao_basis.(read, to_rst)
| Determinants_by_hand ->
f Determinants_by_hand.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
| Integrals_bielec ->
f Integrals_bielec.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Perturbation ->
f Perturbation.(read, to_rst)
| Properties ->
f Properties.(read, to_rst)
| Determinants ->
f Determinants.(read, to_rst)
| Hartree_fock ->
f Hartree_fock.(read, to_rst)
| Pseudo ->
f Pseudo.(read, to_rst)
end
with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@ -135,12 +135,12 @@ let set str s =
in
let open Input in
match s with
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Perturbation -> write Perturbation.(of_rst, write) s
| Properties -> write Properties.(of_rst, write) s
| Determinants -> write Determinants.(of_rst, write) s
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
| Pseudo -> write Pseudo.(of_rst, write) s
| Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
| Nuclei -> write Nuclei.(of_rst, write) s
@ -188,12 +188,12 @@ let run check_only ezfio_filename =
Nuclei ;
Ao_basis;
Electrons ;
Hartree_fock ;
Pseudo ;
Integrals_bielec ;
Determinants ;
Perturbation ;
Properties ;
Determinants ;
Hartree_fock ;
Pseudo ;
Mo_basis;
Determinants_by_hand ;
]

6
plugins/Molden/print_mo.irp.f
View File

@ -104,6 +104,8 @@ subroutine write_Ao_basis(i_unit_output)
write(i_unit_output,*)''
write(i_unit_output,'(A47,2X,I3)')'TOTAL NUMBER OF BASIS SET SHELLS =', i_shell
write(i_unit_output,'(A47,2X,I3)')'NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =', ao_num
! this is for the new version of molden
write(i_unit_output,'(A12)')'PP =NONE'
write(i_unit_output,*)''
@ -126,7 +128,9 @@ subroutine write_Mo_basis(i_unit_output)
write(i_unit_output,'(18X,F8.5)')-1.d0
write(i_unit_output,*)''
do i = 1, ao_num
write(i_unit_output,'(2X,I3, 2X A1, I3, 2X A4 , F9.6)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)),mo_coef(i,j)
! write(i_unit_output,'(2X,I3, 2X A1, I3, 2X A4 , F9.6)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)),mo_coef(i,j)
! F12.6 for larger coefficients...
write(i_unit_output,'(2X,I3, 2X A1, I3, 2X A4 , F12.6)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i)),mo_coef(i,j)
! write(i_unit_output,'(I3, X A1, X I3, X A4 X F16.8)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),(ao_l_char_space(i))
enddo
write(i_unit_output,*)''

4
plugins/loc_cele/loc.f
View File

@ -17,9 +17,11 @@ C
data small/1.d-6/
zprt=.true.
niter=100
niter=1000000
conv=1.d-8
C niter=1000000
C conv=1.d-6
write (6,5) n,m,conv
5 format (//5x,'Unitary transformation of',i3,' vectors'/
* 5x,'following the principle of maximum overlap with a set of',

336
plugins/loc_cele/loc_cele.irp.f
View File

@ -92,21 +92,250 @@
nrot(1) = 6 ! number of orbitals to be localized
nrot(1) = 64 ! number of orbitals to be localized
integer :: index_rot(1000,1)
cmoref = 0.d0
irot = 0
! H2 molecule for the mixed localization
do i=1,64
irot(i,1) = i+2
enddo
do i=1,17
cmoref(i+1,i,1)=1.d0
enddo
cmoref(19,19-1,1)=1.d0
cmoref(20,19-1,1)=-1.d0
cmoref(19,20-1,1)=-1.d0
cmoref(20,20-1,1)=-1.d0
cmoref(21,20-1,1)=2.d0
cmoref(22,21-1,1)=1.d0
cmoref(23,22-1,1)=1.d0
cmoref(24,23-1,1)=1.d0
cmoref(25,24-1,1)=1.d0
cmoref(26,24-1,1)=-1.d0
cmoref(25,25-1,1)=-1.d0
cmoref(26,25-1,1)=-1.d0
cmoref(27,25-1,1)=2.d0
cmoref(28,26-1,1)=1.d0
cmoref(29,27-1,1)=1.d0
cmoref(30,28-1,1)=1.d0
cmoref(31,29-1,1)=1.d0
cmoref(32,29-1,1)=-1.d0
cmoref(31,30-1,1)=-1.d0
cmoref(32,30-1,1)=-1.d0
cmoref(33,30-1,1)=2.d0
cmoref(34,31-1,1)=1.d0
cmoref(35,32-1,1)=1.d0
cmoref(36,33-1,1)=1.d0
do i=33,49
cmoref(i+5,i,1)= 1.d0
enddo
cmoref(55,52-2,1)=1.d0
cmoref(56,52-2,1)=-1.d0
cmoref(55,53-2,1)=-1.d0
cmoref(56,53-2,1)=-1.d0
cmoref(57,53-2,1)=2.d0
cmoref(58,54-2,1)=1.d0
cmoref(59,55-2,1)=1.d0
cmoref(60,56-2,1)=1.d0
cmoref(61,57-2,1)=1.d0
cmoref(62,57-2,1)=-1.d0
cmoref(61,58-2,1)=-1.d0
cmoref(62,58-2,1)=-1.d0
cmoref(63,58-2,1)=2.d0
cmoref(64,59-2,1)=1.d0
cmoref(65,60-2,1)=1.d0
cmoref(66,61-2,1)=1.d0
cmoref(67,62-2,1)=1.d0
cmoref(68,62-2,1)=-1.d0
cmoref(67,63-2,1)=-1.d0
cmoref(68,63-2,1)=-1.d0
cmoref(69,63-2,1)=2.d0
cmoref(70,64-2,1)=1.d0
cmoref(71,65-2,1)=1.d0
cmoref(72,66-2,1)=1.d0
! H2 molecule
! do i=1,66
! irot(i,1) = i
! enddo
!
! do i=1,18
! cmoref(i,i,1)=1.d0
! enddo
! cmoref(19,19,1)=1.d0
! cmoref(20,19,1)=-1.d0
! cmoref(19,20,1)=-1.d0
! cmoref(20,20,1)=-1.d0
! cmoref(21,20,1)=2.d0
! cmoref(22,21,1)=1.d0
! cmoref(23,22,1)=1.d0
! cmoref(24,23,1)=1.d0
!
!
! cmoref(25,24,1)=1.d0
! cmoref(26,24,1)=-1.d0
! cmoref(25,25,1)=-1.d0
! cmoref(26,25,1)=-1.d0
! cmoref(27,25,1)=2.d0
! cmoref(28,26,1)=1.d0
! cmoref(29,27,1)=1.d0
! cmoref(30,28,1)=1.d0
!
! cmoref(31,29,1)=1.d0
! cmoref(32,29,1)=-1.d0
! cmoref(31,30,1)=-1.d0
! cmoref(32,30,1)=-1.d0
! cmoref(33,30,1)=2.d0
! cmoref(34,31,1)=1.d0
! cmoref(35,32,1)=1.d0
! cmoref(36,33,1)=1.d0
!
! do i=34,51
! cmoref(i+3,i,1)= 1.d0
! enddo
!
! cmoref(55,52,1)=1.d0
! cmoref(56,52,1)=-1.d0
! cmoref(55,53,1)=-1.d0
! cmoref(56,53,1)=-1.d0
! cmoref(57,53,1)=2.d0
! cmoref(58,54,1)=1.d0
! cmoref(59,55,1)=1.d0
! cmoref(60,56,1)=1.d0
!
! cmoref(61,57,1)=1.d0
! cmoref(62,57,1)=-1.d0
! cmoref(61,58,1)=-1.d0
! cmoref(62,58,1)=-1.d0
! cmoref(63,58,1)=2.d0
! cmoref(64,59,1)=1.d0
! cmoref(65,60,1)=1.d0
! cmoref(66,61,1)=1.d0
!
! cmoref(67,62,1)=1.d0
! cmoref(68,62,1)=-1.d0
! cmoref(67,63,1)=-1.d0
! cmoref(68,63,1)=-1.d0
! cmoref(69,63,1)=2.d0
! cmoref(70,64,1)=1.d0
! cmoref(71,65,1)=1.d0
! cmoref(72,66,1)=1.d0
! H atom
! do i=1,33
! irot(i,1) = i
! enddo
!
! do i=1,18
! cmoref(i,i,1)=1.d0
! enddo
! cmoref(19,19,1)=1.d0
! cmoref(20,19,1)=-1.d0
! cmoref(19,20,1)=-1.d0
! cmoref(20,20,1)=-1.d0
! cmoref(21,20,1)=2.d0
! cmoref(22,21,1)=1.d0
! cmoref(23,22,1)=1.d0
! cmoref(24,23,1)=1.d0
! cmoref(25,24,1)=1.d0
! cmoref(26,24,1)=-1.d0
! cmoref(25,25,1)=-1.d0
! cmoref(26,25,1)=-1.d0
! cmoref(27,25,1)=2.d0
! cmoref(28,26,1)=1.d0
! cmoref(29,27,1)=1.d0
! cmoref(30,28,1)=1.d0
!
! cmoref(31,29,1)=1.d0
! cmoref(32,29,1)=-1.d0
! cmoref(31,30,1)=-1.d0
! cmoref(32,30,1)=-1.d0
! cmoref(33,30,1)=2.d0
! cmoref(34,31,1)=1.d0
! cmoref(35,32,1)=1.d0
! cmoref(36,33,1)=1.d0
! Definition of the index of the MO to be rotated
irot(1,1) = 20 ! the first mo to be rotated is the 19 th MO
irot(2,1) = 21 ! the first mo to be rotated is the 20 th MO
irot(3,1) = 22 ! etc....
irot(4,1) = 23 !
irot(5,1) = 24 !
irot(6,1) = 25 !
! irot(2,1) = 21 ! the first mo to be rotated is the 21 th MO
! irot(3,1) = 22 ! etc....
! irot(4,1) = 23 !
! irot(5,1) = 24 !
! irot(6,1) = 25 !
!N2
! irot(1,1) = 5
! irot(2,1) = 6
! irot(3,1) = 7
! irot(4,1) = 8
! irot(5,1) = 9
! irot(6,1) = 10
!
! cmoref(5,1,1) = 1.d0 !
! cmoref(6,2,1) = 1.d0 !
! cmoref(7,3,1) = 1.d0 !
! cmoref(40,4,1) = 1.d0 !
! cmoref(41,5,1) = 1.d0 !
! cmoref(42,6,1) = 1.d0 !
!END N2
!HEXATRIENE
! irot(1,1) = 20
! irot(2,1) = 21
! irot(3,1) = 22
! irot(4,1) = 23
! irot(5,1) = 24
! irot(6,1) = 25
!
! cmoref(7,1,1) = 1.d0 !
! cmoref(26,1,1) = 1.d0 !
! cmoref(45,2,1) = 1.d0 !
! cmoref(64,2,1) = 1.d0 !
! cmoref(83,3,1) = 1.d0 !
! cmoref(102,3,1) = 1.d0 !
! cmoref(7,4,1) = 1.d0 !
! cmoref(26,4,1) = -1.d0 !
! cmoref(45,5,1) = 1.d0 !
! cmoref(64,5,1) = -1.d0 !
! cmoref(83,6,1) = 1.d0 !
! cmoref(102,6,1) = -1.d0 !
!END HEXATRIENE
!!!!H2 H2 CAS
! irot(1,1) = 1
! irot(2,1) = 2
!
! cmoref(1,1,1) = 1.d0
! cmoref(37,2,1) = 1.d0
!END H2
!!!! LOCALIZATION ON THE BASIS FUNCTIONS
! do i = 1, nrot(1)
! irot(i,1) = i
! cmoref(i,i,1) = 1.d0
! enddo
!END BASISLOC
! do i = 1, nrot(1)
! irot(i,1) = 4+i
! enddo
do i = 1, nrot(1)
print*,'irot(i,1) = ',irot(i,1)
enddo
! pause
! you define the guess vectors that you want
! the new MO to be close to
@ -120,68 +349,22 @@
! own guess vectors for the MOs
! The new MOs are provided in output
! in the same order than the guess MOs
cmoref(3,1,1) = 1.d0 !
cmoref(12,1,1) = 1.d0 !
cmoref(21,2,1) = 1.d0 !
cmoref(30,2,1) = 1.d0 !
cmoref(39,3,1) = 1.d0 !
cmoref(48,3,1) = 1.d0 !
cmoref(3,4,1) = 1.d0 !
cmoref(12,4,1) =-1.d0 !
cmoref(21,5,1) = 1.d0 !
cmoref(30,5,1) =-1.d0 !
cmoref(39,6,1) = 1.d0 !
cmoref(48,6,1) =-1.d0 !
! do i = 1, nrot(1)
! j = 5+(i-1)*15
! cmoref(j,i,1) = 0.2d0
! cmoref(j+3,i,1) = 0.12d0
! print*,'j = ',j
! enddo
! pause
print*,'passed the definition of the referent vectors '
!Building the S (overlap) matrix in the AO basis.
do isym=1,nsym
if (nrot(isym).eq.0) cycle
do i=1,ao_num
s(i,i,isym)=1.d0
do j=1,ao_num
if (i.ne.j) s(i,j,isym)=0.d0
ddum(i,j)=0.d0
do k=1,nmo(isym)
ddum(i,j)=ddum(i,j)+cmo(i,k,isym)*cmo(j,k,isym)
enddo
do i = 1, ao_num
do j =1, ao_num
s(i,j,1) = ao_overlap(i,j)
enddo
enddo
call dgesv(ao_num,ao_num,ddum,id1,ipiv,s(1,1,isym),id1,info)
if (info.ne.0) then
write (6,*) 'Something wrong in dgsev',isym
stop
endif
enddo
@ -219,20 +402,13 @@
! do i=1,nmo(isym)
do i=1,ao_num
do j=1,nrot(isym)
ddum(i,j)=0.d0
do k=1,ao_num
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
enddo
enddo
do i=1,ao_num
ddum(i,j)=0.d0
do k=1,ao_num
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
enddo
enddo
enddo
@ -262,7 +438,7 @@
do i=1,nrot(isym)
do j=1,ao_num
write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
! write (6,*) 'isym,',isym,nrot(isym),nmo(isym)
newcmo(j,irot(i,isym),isym)=0.d0
do k=1,nrot(isym)
newcmo(j,irot(i,isym),isym)=newcmo(j,irot(i,isym),isym) + cmo(j,irot(k,isym),isym)*t(k,i)
@ -280,7 +456,7 @@
enddo !big loop over symmetry
10 format (4E20.12)
10 format (4E18.12)
! Now we copyt the newcmo into the mo_coef
@ -293,9 +469,7 @@
enddo
enddo
enddo
! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
print*,'mo_coef(3,19)',mo_coef(3,19)
pause
! pause
! we say that it hase been touched, and valid and that everything that