mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Now print_mo works with the new version of Molden, loc_cele fixed.
This commit is contained in:
Lorenzo Tenti
parent
6d30dabc8b
commit
34dce5e161
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -xHost -O2 -ip -ftz -g
|
FCFLAGS : -O2 -xHost -ip -ftz
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
|
|||||||
6
configure
vendored
6
configure
vendored
@ -251,6 +251,12 @@ def checking(d_dependency):
|
|||||||
|
|
||||||
except (OSError,subprocess.CalledProcessError):
|
except (OSError,subprocess.CalledProcessError):
|
||||||
default_path = d_info[binary].default_path
|
default_path = d_info[binary].default_path
|
||||||
|
if binary == 'f77zmq':
|
||||||
|
print ' ------------------- '
|
||||||
|
print ' ------------------- '
|
||||||
|
print default_path
|
||||||
|
print ' ------------------- '
|
||||||
|
print ' ------------------- '
|
||||||
if os.path.exists(default_path):
|
if os.path.exists(default_path):
|
||||||
return default_path
|
return default_path
|
||||||
else:
|
else:
|
||||||
|
|||||||
@ -17,12 +17,12 @@ type keyword =
|
|||||||
| Electrons
|
| Electrons
|
||||||
| Mo_basis
|
| Mo_basis
|
||||||
| Nuclei
|
| Nuclei
|
||||||
| Hartree_fock
|
|
||||||
| Pseudo
|
|
||||||
| Integrals_bielec
|
| Integrals_bielec
|
||||||
|
| Determinants
|
||||||
| Perturbation
|
| Perturbation
|
||||||
| Properties
|
| Properties
|
||||||
| Determinants
|
| Hartree_fock
|
||||||
|
| Pseudo
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
|
||||||
@ -32,12 +32,12 @@ let keyword_to_string = function
|
|||||||
| Electrons -> "Electrons"
|
| Electrons -> "Electrons"
|
||||||
| Mo_basis -> "MO basis"
|
| Mo_basis -> "MO basis"
|
||||||
| Nuclei -> "Molecule"
|
| Nuclei -> "Molecule"
|
||||||
| Hartree_fock -> "Hartree_fock"
|
|
||||||
| Pseudo -> "Pseudo"
|
|
||||||
| Integrals_bielec -> "Integrals_bielec"
|
| Integrals_bielec -> "Integrals_bielec"
|
||||||
|
| Determinants -> "Determinants"
|
||||||
| Perturbation -> "Perturbation"
|
| Perturbation -> "Perturbation"
|
||||||
| Properties -> "Properties"
|
| Properties -> "Properties"
|
||||||
| Determinants -> "Determinants"
|
| Hartree_fock -> "Hartree_fock"
|
||||||
|
| Pseudo -> "Pseudo"
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
|
||||||
@ -86,18 +86,18 @@ let get s =
|
|||||||
f Ao_basis.(read, to_rst)
|
f Ao_basis.(read, to_rst)
|
||||||
| Determinants_by_hand ->
|
| Determinants_by_hand ->
|
||||||
f Determinants_by_hand.(read, to_rst)
|
f Determinants_by_hand.(read, to_rst)
|
||||||
| Hartree_fock ->
|
|
||||||
f Hartree_fock.(read, to_rst)
|
|
||||||
| Pseudo ->
|
|
||||||
f Pseudo.(read, to_rst)
|
|
||||||
| Integrals_bielec ->
|
| Integrals_bielec ->
|
||||||
f Integrals_bielec.(read, to_rst)
|
f Integrals_bielec.(read, to_rst)
|
||||||
|
| Determinants ->
|
||||||
|
f Determinants.(read, to_rst)
|
||||||
| Perturbation ->
|
| Perturbation ->
|
||||||
f Perturbation.(read, to_rst)
|
f Perturbation.(read, to_rst)
|
||||||
| Properties ->
|
| Properties ->
|
||||||
f Properties.(read, to_rst)
|
f Properties.(read, to_rst)
|
||||||
| Determinants ->
|
| Hartree_fock ->
|
||||||
f Determinants.(read, to_rst)
|
f Hartree_fock.(read, to_rst)
|
||||||
|
| Pseudo ->
|
||||||
|
f Pseudo.(read, to_rst)
|
||||||
end
|
end
|
||||||
with
|
with
|
||||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||||
@ -135,12 +135,12 @@ let set str s =
|
|||||||
in
|
in
|
||||||
let open Input in
|
let open Input in
|
||||||
match s with
|
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
|
| Integrals_bielec -> write Integrals_bielec.(of_rst, write) s
|
||||||
|
| Determinants -> write Determinants.(of_rst, write) s
|
||||||
| Perturbation -> write Perturbation.(of_rst, write) s
|
| Perturbation -> write Perturbation.(of_rst, write) s
|
||||||
| Properties -> write Properties.(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
|
| Electrons -> write Electrons.(of_rst, write) s
|
||||||
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
|
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s
|
||||||
| Nuclei -> write Nuclei.(of_rst, write) s
|
| Nuclei -> write Nuclei.(of_rst, write) s
|
||||||
@ -188,12 +188,12 @@ let run check_only ezfio_filename =
|
|||||||
Nuclei ;
|
Nuclei ;
|
||||||
Ao_basis;
|
Ao_basis;
|
||||||
Electrons ;
|
Electrons ;
|
||||||
Hartree_fock ;
|
|
||||||
Pseudo ;
|
|
||||||
Integrals_bielec ;
|
Integrals_bielec ;
|
||||||
|
Determinants ;
|
||||||
Perturbation ;
|
Perturbation ;
|
||||||
Properties ;
|
Properties ;
|
||||||
Determinants ;
|
Hartree_fock ;
|
||||||
|
Pseudo ;
|
||||||
Mo_basis;
|
Mo_basis;
|
||||||
Determinants_by_hand ;
|
Determinants_by_hand ;
|
||||||
]
|
]
|
||||||
|
|||||||
@ -104,6 +104,8 @@ subroutine write_Ao_basis(i_unit_output)
|
|||||||
write(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)')'TOTAL NUMBER OF BASIS SET SHELLS =', i_shell
|
||||||
write(i_unit_output,'(A47,2X,I3)')'NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =', ao_num
|
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,*)''
|
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,'(18X,F8.5)')-1.d0
|
||||||
write(i_unit_output,*)''
|
write(i_unit_output,*)''
|
||||||
do i = 1, ao_num
|
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))
|
! 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
|
enddo
|
||||||
write(i_unit_output,*)''
|
write(i_unit_output,*)''
|
||||||
|
|||||||
@ -17,9 +17,11 @@ C
|
|||||||
data small/1.d-6/
|
data small/1.d-6/
|
||||||
|
|
||||||
zprt=.true.
|
zprt=.true.
|
||||||
niter=100
|
niter=1000000
|
||||||
conv=1.d-8
|
conv=1.d-8
|
||||||
|
|
||||||
|
C niter=1000000
|
||||||
|
C conv=1.d-6
|
||||||
write (6,5) n,m,conv
|
write (6,5) n,m,conv
|
||||||
5 format (//5x,'Unitary transformation of',i3,' vectors'/
|
5 format (//5x,'Unitary transformation of',i3,' vectors'/
|
||||||
* 5x,'following the principle of maximum overlap with a set of',
|
* 5x,'following the principle of maximum overlap with a set of',
|
||||||
|
|||||||
@ -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)
|
integer :: index_rot(1000,1)
|
||||||
|
|
||||||
|
|
||||||
cmoref = 0.d0
|
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
|
! 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 21 th MO
|
||||||
irot(2,1) = 21 ! the first mo to be rotated is the 20 th MO
|
! irot(3,1) = 22 ! etc....
|
||||||
irot(3,1) = 22 ! etc....
|
! irot(4,1) = 23 !
|
||||||
irot(4,1) = 23 !
|
! irot(5,1) = 24 !
|
||||||
irot(5,1) = 24 !
|
! irot(6,1) = 25 !
|
||||||
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
|
! you define the guess vectors that you want
|
||||||
! the new MO to be close to
|
! the new MO to be close to
|
||||||
@ -120,68 +349,22 @@
|
|||||||
! own guess vectors for the MOs
|
! own guess vectors for the MOs
|
||||||
! The new MOs are provided in output
|
! The new MOs are provided in output
|
||||||
! in the same order than the guess MOs
|
! in the same order than the guess MOs
|
||||||
cmoref(3,1,1) = 1.d0 !
|
! do i = 1, nrot(1)
|
||||||
cmoref(12,1,1) = 1.d0 !
|
! j = 5+(i-1)*15
|
||||||
|
! cmoref(j,i,1) = 0.2d0
|
||||||
cmoref(21,2,1) = 1.d0 !
|
! cmoref(j+3,i,1) = 0.12d0
|
||||||
cmoref(30,2,1) = 1.d0 !
|
! print*,'j = ',j
|
||||||
|
! enddo
|
||||||
cmoref(39,3,1) = 1.d0 !
|
! pause
|
||||||
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 !
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
print*,'passed the definition of the referent vectors '
|
print*,'passed the definition of the referent vectors '
|
||||||
!Building the S (overlap) matrix in the AO basis.
|
do i = 1, ao_num
|
||||||
|
do j =1, ao_num
|
||||||
|
s(i,j,1) = ao_overlap(i,j)
|
||||||
|
|
||||||
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
|
|
||||||
|
|
||||||
enddo
|
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
|
enddo
|
||||||
|
|
||||||
|
|
||||||
@ -219,20 +402,13 @@
|
|||||||
|
|
||||||
|
|
||||||
! do i=1,nmo(isym)
|
! do i=1,nmo(isym)
|
||||||
do i=1,ao_num
|
|
||||||
|
|
||||||
do j=1,nrot(isym)
|
do j=1,nrot(isym)
|
||||||
|
do i=1,ao_num
|
||||||
ddum(i,j)=0.d0
|
ddum(i,j)=0.d0
|
||||||
|
do k=1,ao_num
|
||||||
do k=1,ao_num
|
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
|
||||||
|
enddo
|
||||||
ddum(i,j)=ddum(i,j)+s(i,k,isym)*cmo(k,irot(j,isym),isym)
|
enddo
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
enddo
|
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
|
||||||
@ -262,7 +438,7 @@
|
|||||||
|
|
||||||
do i=1,nrot(isym)
|
do i=1,nrot(isym)
|
||||||
do j=1,ao_num
|
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
|
newcmo(j,irot(i,isym),isym)=0.d0
|
||||||
do k=1,nrot(isym)
|
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)
|
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
|
enddo !big loop over symmetry
|
||||||
|
|
||||||
10 format (4E20.12)
|
10 format (4E18.12)
|
||||||
|
|
||||||
|
|
||||||
! Now we copyt the newcmo into the mo_coef
|
! Now we copyt the newcmo into the mo_coef
|
||||||
@ -293,9 +469,7 @@
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
! if(dabs(newcmo(3,19,1) - mo_coef(3,19)) .gt.1.d-10 )then
|
! pause
|
||||||
print*,'mo_coef(3,19)',mo_coef(3,19)
|
|
||||||
pause
|
|
||||||
|
|
||||||
|
|
||||||
! we say that it hase been touched, and valid and that everything that
|
! we say that it hase been touched, and valid and that everything that
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user