mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
Merge pull request #146 from eginer/master
add the OVB analysis and the mulliken and hyperfine coupling constants
This commit is contained in:
Thomas Applencourt
commit
6b8ef16d0a
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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# 0 : Deactivate
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#
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#
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[OPTION]
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[OPTION]
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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OPENMP : 1 ; Append OpenMP flags
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2
plugins/Hartree_Fock/.gitignore
vendored
2
plugins/Hartree_Fock/.gitignore
vendored
@ -5,7 +5,6 @@ AO_Basis
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Bitmask
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Bitmask
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Electrons
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Electrons
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Ezfio_files
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Ezfio_files
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Huckel_guess
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IRPF90_man
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IRPF90_man
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IRPF90_temp
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IRPF90_temp
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Integrals_Bielec
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Integrals_Bielec
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@ -16,7 +15,6 @@ Makefile
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Makefile.depend
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Makefile.depend
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Nuclei
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Nuclei
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Pseudo
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Pseudo
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SCF
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Utils
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Utils
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ZMQ
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ZMQ
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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@ -26,3 +26,10 @@ default: Huckel
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type: double precision
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type: double precision
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doc: Calculated HF energy
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doc: Calculated HF energy
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interface: ezfio
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interface: ezfio
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[no_oa_or_av_opt]
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type: logical
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doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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interface: ezfio,provider,ocaml
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default: False
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@ -1 +1 @@
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Integrals_Bielec MOGuess
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Integrals_Bielec MOGuess Bitmask
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@ -11,63 +11,35 @@
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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double precision, allocatable :: work(:), F(:,:), S(:,:)
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! if (mo_tot_num == ao_num) then
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! ! Solve H.C = E.S.C in AO basis set
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!
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! allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
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! do j=1,ao_num
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! do i=1,ao_num
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! S(i,j) = ao_overlap(i,j)
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! F(i,j) = Fock_matrix_ao(i,j)
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! enddo
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! enddo
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!
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! n = ao_num
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! lwork = 1+6*n + 2*n*n
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! liwork = 3 + 5*n
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!
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! allocate(work(lwork), iwork(liwork) )
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!
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! lwork = -1
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! liwork = -1
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!
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! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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!
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! if (info /= 0) then
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! print *, irp_here//' failed : ', info
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! stop 1
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! endif
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! lwork = int(work(1))
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! liwork = iwork(1)
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! deallocate(work,iwork)
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! allocate(work(lwork), iwork(liwork) )
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!
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! call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
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! diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
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!
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! if (info /= 0) then
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! print *, irp_here//' failed : ', info
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! stop 1
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! endif
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! do j=1,mo_tot_num
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! do i=1,ao_num
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! eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
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! enddo
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! enddo
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!
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! deallocate(work, iwork, F, S)
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!
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! else
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!
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! Solve H.C = E.C in MO basis set
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allocate( F(mo_tot_num_align,mo_tot_num) )
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allocate( F(mo_tot_num_align,mo_tot_num) )
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do j=1,mo_tot_num
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do j=1,mo_tot_num
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do i=1,mo_tot_num
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do i=1,mo_tot_num
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F(i,j) = Fock_matrix_mo(i,j)
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F(i,j) = Fock_matrix_mo(i,j)
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enddo
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enddo
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enddo
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enddo
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if(no_oa_or_av_opt)then
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integer :: iorb,jorb
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do i = 1, n_act_orb
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iorb = list_act(i)
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do j = 1, n_inact_orb
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jorb = list_inact(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_virt_orb
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jorb = list_virt(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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do j = 1, n_core_orb
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jorb = list_core(j)
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F(iorb,jorb) = 0.d0
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F(jorb,iorb) = 0.d0
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enddo
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enddo
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endif
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! Insert level shift here
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! Insert level shift here
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1
plugins/OVB/NEEDED_CHILDREN_MODULES
Normal file
1
plugins/OVB/NEEDED_CHILDREN_MODULES
Normal file
@ -0,0 +1 @@
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Determinants Psiref_CAS
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20
plugins/OVB/README.rst
Normal file
20
plugins/OVB/README.rst
Normal file
@ -0,0 +1,20 @@
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=======================
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OVB
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=======================
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The present module proposes an orthogonal Valence Bond analysis
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of the wave function, that are the printing of the various Hamiltonian
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matrix elements on the basis of the level of ionicity of the components
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of the wave function.
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Assumptions : it supposes that you have some orthogonal local orbitals within
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the active space and that you performed a CI within the active orbitals.
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Such CI might be complete or not, no matter.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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510
plugins/OVB/ovb_components.irp.f
Normal file
510
plugins/OVB/ovb_components.irp.f
Normal file
@ -0,0 +1,510 @@
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use bitmasks
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BEGIN_PROVIDER [integer, max_number_ionic]
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&BEGIN_PROVIDER [integer, min_number_ionic]
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BEGIN_DOC
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! Maximum and minimum number of ionization in psi_ref
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END_DOC
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implicit none
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integer :: i,j
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integer :: n_closed_shell_cas
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max_number_ionic = 0
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min_number_ionic = 100000
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do i = 1, N_det_ref
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j = n_closed_shell_cas(psi_ref(1,1,i),n_int)
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if(j> max_number_ionic)then
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max_number_ionic = j
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endif
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if(j< min_number_ionic)then
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min_number_ionic = j
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endif
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enddo
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print*,'max_number_ionic = ',max_number_ionic
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print*,'min_number_ionic = ',min_number_ionic
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END_PROVIDER
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BEGIN_PROVIDER [integer, ionic_index, (min_number_ionic:max_number_ionic,0:N_det_ref)]
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&BEGIN_PROVIDER [double precision, normalization_factor_ionic, (min_number_ionic:max_number_ionic, N_states)]
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BEGIN_DOC
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! Index of the various determinants in psi_ref according to their level of ionicity
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! ionic_index(i,0) = number of determinants in psi_ref having the degree of ionicity "i"
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! ionic_index(i,j) = index of the determinants having the degree of ionicity "i"
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END_DOC
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implicit none
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integer :: i,j,k
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integer :: n_closed_shell_cas
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double precision :: accu
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ionic_index = 0
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do i = 1, N_det_ref
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j = n_closed_shell_cas(psi_ref(1,1,i),n_int)
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ionic_index(j,0) +=1
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ionic_index(j,ionic_index(j,0)) = i
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enddo
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do i = min_number_ionic,max_number_ionic
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accu = 0.d0
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do j = 1, N_states
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do k = 1, ionic_index(i,0)
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accu += psi_ref_coef_diagonalized(ionic_index(i,k),j) * psi_ref_coef_diagonalized(ionic_index(i,k),j)
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enddo
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normalization_factor_ionic(i,j) = 1.d0/dsqrt(accu)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_OVB_naked, (min_number_ionic:max_number_ionic, min_number_ionic:max_number_ionic, n_states)]
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BEGIN_DOC
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! Hamiltonian matrix expressed in the basis of contracted forms in terms of ionic structures
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END_DOC
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implicit none
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integer :: i,j,istate,k,l
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double precision :: accu,hij
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do i = min_number_ionic,max_number_ionic
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do j = min_number_ionic,max_number_ionic
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do istate = 1, N_states
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accu = 0.d0
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do k = 1, ionic_index(i,0)
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do l = 1, ionic_index(j,0)
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hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
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accu += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_ionic(i,istate) * &
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psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
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enddo
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enddo
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H_OVB_naked(i,j,istate) = accu
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_couples_act_orb]
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implicit none
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n_couples_act_orb = 3
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END_PROVIDER
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BEGIN_PROVIDER [integer, couples_act_orb, (n_couples_act_orb,2) ]
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implicit none
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couples_act_orb(1,1) = 20
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couples_act_orb(1,2) = 21
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couples_act_orb(2,1) = 22
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couples_act_orb(2,2) = 23
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couples_act_orb(3,1) = 24
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couples_act_orb(3,2) = 25
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END_PROVIDER
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BEGIN_PROVIDER [double precision, H_matrix_between_ionic_on_given_atom , (n_act_orb,n_act_orb)]
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implicit none
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BEGIN_DOC
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! Hamiltonian matrix elements between the various contracted functions
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! that have a negative charge on a given active orbital
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END_DOC
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integer :: i,j,k,l,jj,ii
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integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
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double precision :: accu,hij
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double precision :: norm
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allocate (key_1(N_int,2),key_2(N_int,2))
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do i = 1, n_act_orb
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j = i ! Diagonal part
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norm = 0.d0
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accu = 0.d0
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do k = 1, n_det_ionic_on_given_atom(i)
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norm += psi_coef_mono_ionic_on_given_atom(k,i) **2
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do ii = 1, N_int
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key_1(ii,1) = psi_det_mono_ionic_on_given_atom(ii,1,k,i)
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key_1(ii,2) = psi_det_mono_ionic_on_given_atom(ii,2,k,i)
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enddo
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do l = 1, n_det_ionic_on_given_atom(j)
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do jj = 1, N_int
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key_2(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,l,j)
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key_2(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_mono_ionic_on_given_atom(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
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enddo
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enddo
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H_matrix_between_ionic_on_given_atom(i,j) = accu
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do j = i+1, n_act_orb ! Extra diagonal part
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accu = 0.d0
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do k = 1, n_det_ionic_on_given_atom(i)
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do jj = 1, N_int
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key_1(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,k,i)
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key_1(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,k,i)
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enddo
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do l = 1, n_det_ionic_on_given_atom(j)
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do jj = 1, N_int
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key_2(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,l,j)
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key_2(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,l,j)
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enddo
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call i_H_j(key_1,key_2,N_int,hij)
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accu += psi_coef_mono_ionic_on_given_atom(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
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||||||
|
enddo
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|
enddo
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H_matrix_between_ionic_on_given_atom(i,j) = accu
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H_matrix_between_ionic_on_given_atom(j,i) = accu
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||||||
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enddo
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||||||
|
enddo
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||||||
|
|
||||||
|
END_PROVIDER
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||||||
|
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||||||
|
BEGIN_PROVIDER [double precision, H_matrix_between_ionic_on_given_atom_and_others , (n_act_orb,min_number_ionic:max_number_ionic)]
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||||||
|
implicit none
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||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
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||||||
|
! Hamiltonian matrix elements between the various contracted functions
|
||||||
|
! that have a negative charge on a given active orbital
|
||||||
|
! and all the other fully contracted OVB structures
|
||||||
|
END_DOC
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||||||
|
integer :: i,j,k,l,jj,ii
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||||||
|
integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
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||||||
|
double precision :: accu,hij
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||||||
|
double precision :: norm
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|
allocate (key_1(N_int,2),key_2(N_int,2))
|
||||||
|
|
||||||
|
do i = 1, n_act_orb
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|
do j = min_number_ionic,max_number_ionic
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|
if(j==1)then
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|
H_matrix_between_ionic_on_given_atom_and_others(i,j) = 0.d0
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||||||
|
endif
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|
accu = 0.d0
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||||||
|
do k = 1, n_det_ionic_on_given_atom(i)
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|
do jj = 1, N_int
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||||||
|
key_1(jj,1) = psi_det_mono_ionic_on_given_atom(jj,1,k,i)
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||||||
|
key_1(jj,2) = psi_det_mono_ionic_on_given_atom(jj,2,k,i)
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||||||
|
enddo
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|
do l = 1, ionic_index(j,0)
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|
do ii = 1, N_int
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|
key_2(ii,1) = psi_det_ovb(ii,1,l,j)
|
||||||
|
key_2(ii,2) = psi_det_ovb(ii,2,l,j)
|
||||||
|
enddo
|
||||||
|
call i_H_j(key_1,key_2,N_int,hij)
|
||||||
|
accu += psi_coef_ovb(l,j) * psi_coef_mono_ionic_on_given_atom(k,i) * hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
H_matrix_between_ionic_on_given_atom_and_others(i,j) = accu
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*,'H_matrix_between_ionic_on_given_atom_and_others'
|
||||||
|
print*,''
|
||||||
|
do i = 1, n_act_orb
|
||||||
|
write(*,'(I3,X,100(F16.7))'),H_matrix_between_ionic_on_given_atom_and_others(i,:)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, n_det_ionic_on_given_atom, (n_act_orb)]
|
||||||
|
&BEGIN_PROVIDER [double precision, normalization_factor_ionic_on_given_atom, (n_act_orb) ]
|
||||||
|
&BEGIN_PROVIDER [double precision, psi_coef_mono_ionic_on_given_atom, (N_det_ref,n_act_orb) ]
|
||||||
|
&BEGIN_PROVIDER [integer(bit_kind), psi_det_mono_ionic_on_given_atom, (N_int,2,N_det_ref,n_act_orb)]
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! number of determinants that are mono ionic with the negative charge
|
||||||
|
! on a given atom, normalization_factor, array of determinants,and coefficients
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
ionicity_level = 1
|
||||||
|
integer :: ionicity_level
|
||||||
|
logical :: doubly_occupied_array(n_act_orb)
|
||||||
|
n_det_ionic_on_given_atom = 0
|
||||||
|
normalization_factor_ionic_on_given_atom = 0.d0
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
call give_index_of_doubly_occ_in_active_space(psi_det(1,1,ionic_index(ionicity_level,i)),doubly_occupied_array)
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
if(doubly_occupied_array(j))then
|
||||||
|
n_det_ionic_on_given_atom(j) += 1
|
||||||
|
normalization_factor_ionic_on_given_atom(j) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
|
||||||
|
do k = 1, N_int
|
||||||
|
psi_det_mono_ionic_on_given_atom(k,1,n_det_ionic_on_given_atom(j),j) = psi_det(k,1,ionic_index(ionicity_level,i))
|
||||||
|
psi_det_mono_ionic_on_given_atom(k,2,n_det_ionic_on_given_atom(j),j) = psi_det(k,2,ionic_index(ionicity_level,i))
|
||||||
|
enddo
|
||||||
|
psi_coef_mono_ionic_on_given_atom(n_det_ionic_on_given_atom(j),j) = psi_ref_coef_diagonalized(ionic_index(1,i),1)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
integer :: i_count
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
i_count += n_det_ionic_on_given_atom(j)
|
||||||
|
normalization_factor_ionic_on_given_atom(j) = 1.d0/dsqrt(normalization_factor_ionic_on_given_atom(j))
|
||||||
|
enddo
|
||||||
|
if(i_count.ne.ionic_index(ionicity_level,0))then
|
||||||
|
print*,'PB with n_det_ionic_on_given_atom'
|
||||||
|
print*,'i_count = ',i_count
|
||||||
|
print*,'ionic_index(ionicity_level,0)',ionic_index(ionicity_level,0)
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
do j = 1, n_act_orb
|
||||||
|
do i = 1, n_det_ionic_on_given_atom(j)
|
||||||
|
psi_coef_mono_ionic_on_given_atom(i,j) = psi_coef_mono_ionic_on_given_atom(i,j) * normalization_factor_ionic_on_given_atom(j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer(bit_kind), psi_det_ovb, (N_int,2,N_det_ref,min_number_ionic:max_number_ionic)]
|
||||||
|
&BEGIN_PROVIDER [double precision, psi_coef_ovb, (N_det_ref,min_number_ionic:max_number_ionic) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Array of the determinants belonging to each ovb structures (neutral, mono ionic, bi ionic etc ...)
|
||||||
|
! together with the arrays of coefficients
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
use bitmasks
|
||||||
|
integer :: ionicity_level,i_count
|
||||||
|
double precision :: accu
|
||||||
|
|
||||||
|
do ionicity_level = min_number_ionic,max_number_ionic
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
do j = 1, N_int
|
||||||
|
psi_det_ovb(j,1,i,ionicity_level) = psi_det(j,1,ionic_index(ionicity_level,i))
|
||||||
|
psi_det_ovb(j,2,i,ionicity_level) = psi_det(j,2,ionic_index(ionicity_level,i))
|
||||||
|
enddo
|
||||||
|
psi_coef_ovb(i,ionicity_level) = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) * normalization_factor_ionic(ionicity_level,1)
|
||||||
|
accu += psi_coef_ovb(i,ionicity_level)**2
|
||||||
|
enddo
|
||||||
|
accu = 1.d0/dsqrt(accu)
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
psi_coef_ovb(i,ionicity_level) = psi_coef_ovb(i,ionicity_level) * accu
|
||||||
|
enddo
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
accu += psi_coef_ovb(i,ionicity_level) **2
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, H_matrix_psi_det_ovb, (min_number_ionic:max_number_ionic,min_number_ionic:max_number_ionic)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! H matrix between the fully contracted OVB forms
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l,jj,ii
|
||||||
|
integer(bit_kind), allocatable :: key_1(:,:),key_2(:,:)
|
||||||
|
use bitmasks
|
||||||
|
double precision :: accu,hij
|
||||||
|
double precision :: norm
|
||||||
|
allocate (key_1(N_int,2),key_2(N_int,2))
|
||||||
|
do i = min_number_ionic,max_number_ionic
|
||||||
|
do j = min_number_ionic,max_number_ionic
|
||||||
|
accu = 0.d0
|
||||||
|
do k = 1, ionic_index(i,0)
|
||||||
|
do ii = 1, N_int
|
||||||
|
key_1(ii,1) = psi_det_ovb(ii,1,k,i)
|
||||||
|
key_1(ii,2) = psi_det_ovb(ii,2,k,i)
|
||||||
|
enddo
|
||||||
|
do l = 1, ionic_index(j,0)
|
||||||
|
do ii = 1, N_int
|
||||||
|
key_2(ii,1) = psi_det_ovb(ii,1,l,j)
|
||||||
|
key_2(ii,2) = psi_det_ovb(ii,2,l,j)
|
||||||
|
enddo
|
||||||
|
call i_H_j(key_1,key_2,N_int,hij)
|
||||||
|
accu += psi_coef_ovb(l,j) * psi_coef_ovb(k,i) * hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
H_matrix_psi_det_ovb(i,j) = accu
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, number_first_ionic_couples]
|
||||||
|
&BEGIN_PROVIDER [logical , is_a_first_ionic_couple, (N_det_ref)]
|
||||||
|
&BEGIN_PROVIDER [double precision, normalization_factor_special_first_ionic, (2)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of determinants belonging to the class of first ionic
|
||||||
|
! AND that have a couple of positive/negative charge belonging
|
||||||
|
! to a couple of orbital couples_act_orb
|
||||||
|
! If is_a_first_ionic_couple(i) = .True. then this determinant is a first ionic
|
||||||
|
! and have a couple of positive/negative charge belonging
|
||||||
|
! to a couple of orbital couples_act_orb
|
||||||
|
! normalization factor (1) = 1/(sum c_i^2 .with. is_a_first_ionic_couple(i) = .True.)
|
||||||
|
! normalization factor (2) = 1/(sum c_i^2 .with. is_a_first_ionic_couple(i) = .False.)
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
use bitmasks
|
||||||
|
number_first_ionic_couples = 0
|
||||||
|
integer :: ionicity_level
|
||||||
|
logical :: couples_out(0:n_couples_act_orb)
|
||||||
|
integer(bit_kind) :: key_tmp(N_int,2)
|
||||||
|
ionicity_level = 1
|
||||||
|
normalization_factor_special_first_ionic = 0.d0
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
do j = 1, N_int
|
||||||
|
key_tmp(j,1) = psi_det(j,1,ionic_index(ionicity_level,i))
|
||||||
|
key_tmp(j,2) = psi_det(j,2,ionic_index(ionicity_level,i))
|
||||||
|
enddo
|
||||||
|
call doubly_occ_empty_in_couple(key_tmp,n_couples_act_orb,couples_act_orb,couples_out)
|
||||||
|
if(couples_out(0))then
|
||||||
|
number_first_ionic_couples +=1
|
||||||
|
is_a_first_ionic_couple(i) = .True.
|
||||||
|
normalization_factor_special_first_ionic(1) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
|
||||||
|
else
|
||||||
|
is_a_first_ionic_couple(i) = .False.
|
||||||
|
normalization_factor_special_first_ionic(2) += psi_ref_coef_diagonalized(ionic_index(1,i),1) **2
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
normalization_factor_special_first_ionic(1) = 1.d0/dsqrt(normalization_factor_special_first_ionic(1))
|
||||||
|
normalization_factor_special_first_ionic(2) = 1.d0/dsqrt(normalization_factor_special_first_ionic(2))
|
||||||
|
print*,'number_first_ionic_couples = ',number_first_ionic_couples
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, number_neutral_no_hund_couples]
|
||||||
|
&BEGIN_PROVIDER [logical , is_a_neutral_no_hund_couple, (N_det_ref)]
|
||||||
|
&BEGIN_PROVIDER [double precision, normalization_factor_neutra_no_hund_couple, (2)]
|
||||||
|
&BEGIN_PROVIDER [double precision, ratio_hund_no_hund ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of determinants belonging to the class of neutral determinants
|
||||||
|
! AND that have a couple of alpha beta electrons in couple of orbital couples_act_orb
|
||||||
|
! If is_a_neutral_no_hund_couple(i) = .True. then this determinant is a neutral determinants
|
||||||
|
! and have a a couple of alpha beta electrons in couple of orbital couples_act_orb
|
||||||
|
! normalization factor (1) = 1/sqrt(sum c_i^2 .with. is_a_neutral_no_hund_couple(i) = .True.)
|
||||||
|
! normalization factor (2) = 1/sqrt(sum c_i^2 .with. is_a_neutral_no_hund_couple(i) = .False.)
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
use bitmasks
|
||||||
|
number_neutral_no_hund_couples = 0
|
||||||
|
integer :: ionicity_level
|
||||||
|
logical :: couples_out(0:n_couples_act_orb)
|
||||||
|
integer(bit_kind) :: key_tmp(N_int,2)
|
||||||
|
integer :: ifirst_hund,ifirst_no_hund
|
||||||
|
double precision :: coef_ref_hund,coef_ref_no_hund
|
||||||
|
ifirst_hund = 0
|
||||||
|
ifirst_no_hund = 0
|
||||||
|
ionicity_level = 0
|
||||||
|
normalization_factor_neutra_no_hund_couple = 0.d0
|
||||||
|
do i = 1, ionic_index(ionicity_level,0)
|
||||||
|
do j = 1, N_int
|
||||||
|
key_tmp(j,1) = psi_det(j,1,ionic_index(ionicity_level,i))
|
||||||
|
key_tmp(j,2) = psi_det(j,2,ionic_index(ionicity_level,i))
|
||||||
|
enddo
|
||||||
|
call neutral_no_hund_in_couple(key_tmp,n_couples_act_orb,couples_act_orb,couples_out)
|
||||||
|
if(couples_out(0))then
|
||||||
|
if(ifirst_no_hund == 0)then
|
||||||
|
coef_ref_no_hund = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1)
|
||||||
|
ifirst_no_hund = 1
|
||||||
|
endif
|
||||||
|
number_neutral_no_hund_couples +=1
|
||||||
|
is_a_neutral_no_hund_couple(i) = .True.
|
||||||
|
normalization_factor_neutra_no_hund_couple(1) += psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) **2
|
||||||
|
else
|
||||||
|
if(ifirst_hund == 0)then
|
||||||
|
coef_ref_hund = psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1)
|
||||||
|
ifirst_hund = 1
|
||||||
|
endif
|
||||||
|
is_a_neutral_no_hund_couple(i) = .False.
|
||||||
|
normalization_factor_neutra_no_hund_couple(2) += psi_ref_coef_diagonalized(ionic_index(ionicity_level,i),1) **2
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
ratio_hund_no_hund = coef_ref_no_hund/coef_ref_hund
|
||||||
|
|
||||||
|
normalization_factor_neutra_no_hund_couple(1) = 1.d0/dsqrt(normalization_factor_neutra_no_hund_couple(1))
|
||||||
|
normalization_factor_neutra_no_hund_couple(2) = 1.d0/dsqrt(normalization_factor_neutra_no_hund_couple(2))
|
||||||
|
print*,'number_neutral_no_hund_couples = ',number_neutral_no_hund_couples
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, H_OVB_naked_first_ionic, (2,min_number_ionic:max_number_ionic,n_states)]
|
||||||
|
&BEGIN_PROVIDER [double precision, H_OVB_naked_first_ionic_between_ionic, (2,2,n_states)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! H_OVB_naked_first_ionic(1,i) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
||||||
|
! and the contracted ith ionic form
|
||||||
|
! if i == 1 not defined
|
||||||
|
! H_OVB_naked_first_ionic(2,i) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = False
|
||||||
|
! and the contracted ith ionic form
|
||||||
|
! if i == 1 not defined
|
||||||
|
! H_OVB_naked_first_ionic_between_ionic(1,1) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
||||||
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = True
|
||||||
|
! H_OVB_naked_first_ionic_between_ionic(1,2) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = True
|
||||||
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = False
|
||||||
|
! H_OVB_naked_first_ionic_between_ionic(2,2) = H_matrix element between the first ionic determinants belonging to is_a_first_ionic_couple = False
|
||||||
|
! and the first ionic determinants belonging to is_a_first_ionic_couple = False
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,istate,k,l
|
||||||
|
double precision :: accu_1,accu_2,hij
|
||||||
|
H_OVB_naked_first_ionic = 0.d0
|
||||||
|
H_OVB_naked_first_ionic_between_ionic = 0.d0
|
||||||
|
i = 1
|
||||||
|
do j = min_number_ionic,max_number_ionic
|
||||||
|
if(j==1)cycle
|
||||||
|
do istate = 1, N_states
|
||||||
|
accu_1 = 0.d0
|
||||||
|
accu_2 = 0.d0
|
||||||
|
do k = 1, ionic_index(i,0)
|
||||||
|
if(is_a_first_ionic_couple(k))then
|
||||||
|
do l = 1, ionic_index(j,0)
|
||||||
|
hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
|
||||||
|
accu_1 += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_special_first_ionic(1) * &
|
||||||
|
psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
|
||||||
|
enddo
|
||||||
|
else
|
||||||
|
do l = 1, ionic_index(j,0)
|
||||||
|
hij = ref_hamiltonian_matrix(ionic_index(i,k),ionic_index(j,l))
|
||||||
|
accu_2 += psi_ref_coef_diagonalized(ionic_index(i,k),istate) * normalization_factor_special_first_ionic(2) * &
|
||||||
|
psi_ref_coef_diagonalized(ionic_index(j,l),istate) * normalization_factor_ionic(j,istate) * hij
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
H_OVB_naked_first_ionic(1,j,istate) = accu_1
|
||||||
|
H_OVB_naked_first_ionic(2,j,istate) = accu_2
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
do istate = 1, N_states
|
||||||
|
accu_1 = 0.d0
|
||||||
|
accu_2 = 0.d0
|
||||||
|
integer :: i_count
|
||||||
|
i_count = 0
|
||||||
|
do k = 1, ionic_index(1,0)
|
||||||
|
do l = 1, ionic_index(1,0)
|
||||||
|
hij = ref_hamiltonian_matrix(ionic_index(1,k),ionic_index(1,l))
|
||||||
|
accu_1 = hij * psi_ref_coef_diagonalized(ionic_index(1,k),istate) * psi_ref_coef_diagonalized(ionic_index(1,l),istate)
|
||||||
|
if(is_a_first_ionic_couple(k).and. is_a_first_ionic_couple(l))then
|
||||||
|
H_OVB_naked_first_ionic_between_ionic(1,1,istate) += accu_1 * normalization_factor_special_first_ionic(1) **2
|
||||||
|
elseif(is_a_first_ionic_couple(k).and. .not.is_a_first_ionic_couple(l))then
|
||||||
|
i_count += 1
|
||||||
|
H_OVB_naked_first_ionic_between_ionic(1,2,istate) += accu_1 * &
|
||||||
|
normalization_factor_special_first_ionic(1) *normalization_factor_special_first_ionic(2)
|
||||||
|
! elseif(is_a_first_ionic_couple(l).and. .not.is_a_first_ionic_couple(k))then
|
||||||
|
! i_count += 1
|
||||||
|
! H_OVB_naked_first_ionic_between_ionic(1,2,istate) += accu_1 * &
|
||||||
|
! normalization_factor_special_first_ionic(1) *normalization_factor_special_first_ionic(2)
|
||||||
|
elseif(.not.is_a_first_ionic_couple(k).and. .not.is_a_first_ionic_couple(l))then
|
||||||
|
H_OVB_naked_first_ionic_between_ionic(2,2,istate) += accu_1 * normalization_factor_special_first_ionic(2) **2
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
print*,'i_count = ',i_count
|
||||||
|
print*,'number_first_ionic_couples**2 = ',ionic_index(1,0) * number_first_ionic_couples
|
||||||
|
|
||||||
|
double precision :: convert_hartree_ev
|
||||||
|
convert_hartree_ev = 27.211399d0
|
||||||
|
print*,'Special H matrix'
|
||||||
|
do i = 1,2
|
||||||
|
write(*,'(I4,X,10(F16.8 ,4X))')i, H_OVB_naked_first_ionic(i,:,1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
print*,'Special H matrix bis'
|
||||||
|
do i = 1,2
|
||||||
|
write(*,'(I4,X,10(F16.8 ,4X))')i, H_OVB_naked_first_ionic_between_ionic(i,:,1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
27
plugins/OVB/print_ovb.irp.f
Normal file
27
plugins/OVB/print_ovb.irp.f
Normal file
@ -0,0 +1,27 @@
|
|||||||
|
program print_OVB
|
||||||
|
implicit none
|
||||||
|
read_wf = .True.
|
||||||
|
call provide_all
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine provide_all
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l,istate
|
||||||
|
do istate= 1, N_states
|
||||||
|
print*,'-------------------'
|
||||||
|
print*,'ISTATE = ',istate
|
||||||
|
print*,'-------------------'
|
||||||
|
print*,'CAS MATRIX '
|
||||||
|
print*,''
|
||||||
|
do i = min_number_ionic,max_number_ionic
|
||||||
|
write(*,'(I4,X,10(F8.5 ,4X))')i, H_OVB_naked(i,:,istate)
|
||||||
|
enddo
|
||||||
|
print*,''
|
||||||
|
print*,'-------------------'
|
||||||
|
print*,'-------------------'
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
135
plugins/Properties/hyperfine_constants.irp.f
Normal file
135
plugins/Properties/hyperfine_constants.irp.f
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
BEGIN_PROVIDER [double precision, spin_density_at_nucleous, (nucl_num)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! value of the spin density at each nucleus
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
do i = 1, nucl_num
|
||||||
|
double precision :: r(3),accu,aos_array(ao_num)
|
||||||
|
accu = 0.d0
|
||||||
|
r(1:3) = nucl_coord(i,1:3)
|
||||||
|
call give_all_aos_at_r(r,aos_array)
|
||||||
|
do j = 1, ao_num
|
||||||
|
do k = 1, ao_num
|
||||||
|
accu += one_body_spin_density_ao(k,j) * aos_array(k) * aos_array(j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
spin_density_at_nucleous(i) = accu
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, spin_density_at_nucleous_from_mo, (nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_per_mo, (nucl_num,mo_tot_num)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! value of the spin density at each nucleus
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l,m
|
||||||
|
do i = 1, nucl_num
|
||||||
|
double precision :: r(3),accu,aos_array(ao_num)
|
||||||
|
double precision :: contrib
|
||||||
|
double precision :: mo_values(mo_tot_num)
|
||||||
|
accu = 0.d0
|
||||||
|
r(1:3) = nucl_coord(i,1:3)
|
||||||
|
call give_all_aos_at_r(r,aos_array)
|
||||||
|
spin_density_at_nucleous_from_mo(i) = 0.d0
|
||||||
|
do k = 1, mo_tot_num
|
||||||
|
mo_values(k) = 0.d0
|
||||||
|
do j = 1, ao_num
|
||||||
|
mo_values(k) += mo_coef(j,k) * aos_array(j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k = 1, mo_tot_num
|
||||||
|
spin_density_at_nucleous_contrib_per_mo(i,k) = 0.d0
|
||||||
|
do m = 1, mo_tot_num
|
||||||
|
contrib = one_body_spin_density_mo(k,m) * mo_values(k) * mo_values(m)
|
||||||
|
spin_density_at_nucleous_from_mo(i) += contrib
|
||||||
|
spin_density_at_nucleous_contrib_per_mo(i,k) += contrib
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo, (nucl_num,mo_tot_num,mo_tot_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, spin_density_at_nucleous_contrib_mo_test, (nucl_num)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! value of the spin density at each nucleus
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l,m
|
||||||
|
spin_density_at_nucleous_contrib_mo_test = 0.d0
|
||||||
|
do i = 1, nucl_num
|
||||||
|
double precision :: r(3),accu,aos_array(ao_num)
|
||||||
|
double precision :: c_i1,c_j1
|
||||||
|
r(1:3) = nucl_coord(i,1:3)
|
||||||
|
call give_all_aos_at_r(r,aos_array)
|
||||||
|
do k = 1, mo_tot_num
|
||||||
|
do m = 1, mo_tot_num
|
||||||
|
accu = 0.d0
|
||||||
|
do j = 1, ao_num
|
||||||
|
c_i1 = mo_coef(j,k)
|
||||||
|
do l = 1, ao_num
|
||||||
|
c_j1 = c_i1*mo_coef(l,m)
|
||||||
|
accu += one_body_spin_density_mo(k,m) * aos_array(l) * aos_array(j) * c_j1
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
spin_density_at_nucleous_contrib_mo(i,k,m) = accu
|
||||||
|
spin_density_at_nucleous_contrib_mo_test(i) += accu
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, conversion_factor_mhz_hcc, (100)]
|
||||||
|
&BEGIN_PROVIDER [double precision, conversion_factor_gauss_hcc, (100)]
|
||||||
|
&BEGIN_PROVIDER [double precision, conversion_factor_cm_1_hcc, (100)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! Conversion factor for the calculation of the hcc, according to the nuclear charge
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
conversion_factor_mhz_hcc =0.d0
|
||||||
|
conversion_factor_mhz_hcc =0.d0
|
||||||
|
conversion_factor_mhz_hcc =0.d0
|
||||||
|
|
||||||
|
|
||||||
|
! hydrogen
|
||||||
|
conversion_factor_mhz_hcc(1) = 4469.84692227102460d0
|
||||||
|
conversion_factor_gauss_hcc(1) = 1594.95296390862904d0
|
||||||
|
conversion_factor_cm_1_hcc(1) = 1490.98044430157870d0
|
||||||
|
|
||||||
|
! Li
|
||||||
|
conversion_factor_mhz_hcc(3) = 1737.2746512855997d0
|
||||||
|
conversion_factor_gauss_hcc(3) = 619.9027742370165d0
|
||||||
|
conversion_factor_cm_1_hcc(3) = 579.4924475562677d0
|
||||||
|
|
||||||
|
! carbon
|
||||||
|
conversion_factor_mhz_hcc(6) = 1124.18303629792945d0
|
||||||
|
conversion_factor_gauss_hcc(6) = 401.136570647523058d0
|
||||||
|
conversion_factor_cm_1_hcc(6) = 374.987097339830086d0
|
||||||
|
|
||||||
|
! nitrogen
|
||||||
|
conversion_factor_mhz_hcc(7) = 323.102093833793390d0
|
||||||
|
conversion_factor_gauss_hcc(7) = 115.290892768082614d0
|
||||||
|
conversion_factor_cm_1_hcc(7) = 107.775257586297698d0
|
||||||
|
|
||||||
|
! Oxygen
|
||||||
|
conversion_factor_mhz_hcc(8) = -606.1958551736545d0
|
||||||
|
conversion_factor_gauss_hcc(8) = -216.30574771560407d0
|
||||||
|
conversion_factor_cm_1_hcc(8) = -202.20517197179822d0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, iso_hcc_mhz, (nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, iso_hcc_gauss, (nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, iso_hcc_cm_1, (nucl_num)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! isotropic hyperfine coupling constants among the various atoms
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
do i = 1, nucl_num
|
||||||
|
iso_hcc_mhz(i) = conversion_factor_mhz_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !* 0.5d0
|
||||||
|
iso_hcc_gauss(i) = conversion_factor_gauss_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i)!* 0.5d0
|
||||||
|
iso_hcc_cm_1(i) = conversion_factor_cm_1_hcc(nint(nucl_charge(i))) * spin_density_at_nucleous(i) !*0.5d0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
107
plugins/Properties/mulliken.irp.f
Normal file
107
plugins/Properties/mulliken.irp.f
Normal file
@ -0,0 +1,107 @@
|
|||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, spin_population, (ao_num_align,ao_num)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
! spin population on the ao basis :
|
||||||
|
! spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
|
||||||
|
END_DOC
|
||||||
|
spin_population = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
spin_population(j,i) = one_body_spin_density_ao(i,j) * ao_overlap(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, spin_population_angular_momentum, (0:ao_l_max)]
|
||||||
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
double precision :: accu
|
||||||
|
spin_population_angular_momentum = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
spin_population_angular_momentum(ao_l(i)) += spin_gross_orbital_product(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, spin_gross_orbital_product, (ao_num)]
|
||||||
|
implicit none
|
||||||
|
spin_gross_orbital_product = 0.d0
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
! gross orbital product for the spin population
|
||||||
|
END_DOC
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
spin_gross_orbital_product(i) += spin_population(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, mulliken_spin_densities, (nucl_num)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
!ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
|
||||||
|
END_DOC
|
||||||
|
mulliken_spin_densities = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
mulliken_spin_densities(ao_nucl(i)) += spin_gross_orbital_product(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, electronic_population_alpha, (ao_num_align,ao_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, electronic_population_beta, (ao_num_align,ao_num)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
! spin population on the ao basis :
|
||||||
|
! spin_population(i,j) = rho_AO(alpha)(i,j) - rho_AO(beta)(i,j) * <AO_i|AO_j>
|
||||||
|
END_DOC
|
||||||
|
electronic_population_alpha = 0.d0
|
||||||
|
electronic_population_beta = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
electronic_population_alpha(j,i) = one_body_dm_ao_alpha(i,j) * ao_overlap(i,j)
|
||||||
|
electronic_population_beta(j,i) = one_body_dm_ao_beta(i,j) * ao_overlap(i,j)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, gross_orbital_product_alpha, (ao_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, gross_orbital_product_beta, (ao_num)]
|
||||||
|
implicit none
|
||||||
|
spin_gross_orbital_product = 0.d0
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
! gross orbital product
|
||||||
|
END_DOC
|
||||||
|
do i = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
gross_orbital_product_alpha(i) += electronic_population_alpha(j,i)
|
||||||
|
gross_orbital_product_beta(i) += electronic_population_beta(j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, mulliken_densities_alpha, (nucl_num)]
|
||||||
|
&BEGIN_PROVIDER [double precision, mulliken_densities_beta, (nucl_num)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
mulliken_densities_alpha = 0.d0
|
||||||
|
mulliken_densities_beta = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
mulliken_densities_alpha(ao_nucl(i)) += gross_orbital_product_alpha(i)
|
||||||
|
mulliken_densities_beta(ao_nucl(i)) += gross_orbital_product_beta(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
17
plugins/Properties/print_hcc.irp.f
Normal file
17
plugins/Properties/print_hcc.irp.f
Normal file
@ -0,0 +1,17 @@
|
|||||||
|
program print_hcc
|
||||||
|
implicit none
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
call test
|
||||||
|
end
|
||||||
|
subroutine test
|
||||||
|
implicit none
|
||||||
|
double precision :: accu
|
||||||
|
integer :: i,j
|
||||||
|
print*,'Z AU GAUSS MHZ cm^-1'
|
||||||
|
do i = 1, nucl_num
|
||||||
|
write(*,'(I2,X,F3.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
35
plugins/Properties/print_mulliken.irp.f
Normal file
35
plugins/Properties/print_mulliken.irp.f
Normal file
@ -0,0 +1,35 @@
|
|||||||
|
program print_mulliken
|
||||||
|
implicit none
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
print*,'Mulliken spin densities'
|
||||||
|
|
||||||
|
call test
|
||||||
|
end
|
||||||
|
subroutine test
|
||||||
|
double precision :: accu
|
||||||
|
integer :: i
|
||||||
|
integer :: j
|
||||||
|
accu= 0.d0
|
||||||
|
do i = 1, nucl_num
|
||||||
|
print*,i,nucl_charge(i),mulliken_spin_densities(i)
|
||||||
|
accu += mulliken_spin_densities(i)
|
||||||
|
enddo
|
||||||
|
print*,'Sum of Mulliken SD = ',accu
|
||||||
|
print*,'AO SPIN POPULATIONS'
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, ao_num
|
||||||
|
accu += spin_gross_orbital_product(i)
|
||||||
|
write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i)
|
||||||
|
enddo
|
||||||
|
print*,'sum = ',accu
|
||||||
|
accu = 0.d0
|
||||||
|
print*,'Angular momentum analysis'
|
||||||
|
do i = 0, ao_l_max
|
||||||
|
accu += spin_population_angular_momentum(i)
|
||||||
|
print*,' ',trim(l_to_charater(i)),spin_population_angular_momentum(i)
|
||||||
|
print*,'sum = ',accu
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, H_matrix_ref, (N_det_ref,N_det_ref)]
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [double precision, psi_coef_ref_diagonalized, (N_det_ref,N_states)]
|
BEGIN_PROVIDER [double precision, psi_ref_coef_diagonalized, (N_det_ref,N_states)]
|
||||||
&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
|
&BEGIN_PROVIDER [double precision, psi_ref_energy_diagonalized, (N_states)]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
@ -137,9 +137,11 @@ END_PROVIDER
|
|||||||
do i = 1, N_states
|
do i = 1, N_states
|
||||||
psi_ref_energy_diagonalized(i) = eigenvalues(i)
|
psi_ref_energy_diagonalized(i) = eigenvalues(i)
|
||||||
do j = 1, N_det_ref
|
do j = 1, N_det_ref
|
||||||
psi_coef_ref_diagonalized(j,i) = eigenvectors(j,i)
|
psi_ref_coef_diagonalized(j,i) = eigenvectors(j,i)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
deallocate (eigenvectors)
|
||||||
|
deallocate (eigenvalues)
|
||||||
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
@ -264,3 +266,18 @@ integer function get_index_in_psi_ref_sorted_bit(key,Nint)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, ref_hamiltonian_matrix, (n_det_ref,n_det_ref)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! H matrix in the Reference space
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j
|
||||||
|
double precision :: hij
|
||||||
|
do i = 1, N_det_ref
|
||||||
|
do j = 1, N_det_ref
|
||||||
|
call i_H_j(psi_ref(1,1,i),psi_ref(1,1,j),N_int,hij)
|
||||||
|
ref_hamiltonian_matrix(i,j) = hij
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -156,11 +156,11 @@ class H_apply(object):
|
|||||||
def filter_only_1h1p(self):
|
def filter_only_1h1p(self):
|
||||||
self["filter_only_1h1p_single"] = """
|
self["filter_only_1h1p_single"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h1p(hole).eq..False.) cycle
|
if (is_a_1h1p(hole).eqv..False.) cycle
|
||||||
"""
|
"""
|
||||||
self["filter_only_1h1p_double"] = """
|
self["filter_only_1h1p_double"] = """
|
||||||
! ! DIR$ FORCEINLINE
|
! ! DIR$ FORCEINLINE
|
||||||
if (is_a_1h1p(key).eq..False.) cycle
|
if (is_a_1h1p(key).eqv..False.) cycle
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -146,3 +146,30 @@ integer function ao_power_index(nx,ny,nz)
|
|||||||
ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
|
ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1
|
||||||
end
|
end
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, ao_l, (ao_num) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, ao_l_max ]
|
||||||
|
&BEGIN_PROVIDER [ character*(128), ao_l_char, (ao_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! ao_l = l value of the AO: a+b+c in x^a y^b z^c
|
||||||
|
END_DOC
|
||||||
|
integer :: i
|
||||||
|
do i=1,ao_num
|
||||||
|
ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3)
|
||||||
|
ao_l_char(i) = l_to_charater(ao_l(i))
|
||||||
|
enddo
|
||||||
|
ao_l_max = maxval(ao_l)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ character*(128), l_to_charater, (0:4)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! character corresponding to the "L" value of an AO orbital
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
l_to_charater(0)='S'
|
||||||
|
l_to_charater(1)='P'
|
||||||
|
l_to_charater(2)='D'
|
||||||
|
l_to_charater(3)='F'
|
||||||
|
l_to_charater(4)='G'
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
48
src/AO_Basis/aos_value.irp.f
Normal file
48
src/AO_Basis/aos_value.irp.f
Normal file
@ -0,0 +1,48 @@
|
|||||||
|
double precision function ao_value(i,r)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! return the value of the ith ao at point r
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: r(3)
|
||||||
|
integer, intent(in) :: i
|
||||||
|
|
||||||
|
integer :: m,num_ao
|
||||||
|
double precision :: center_ao(3)
|
||||||
|
double precision :: beta
|
||||||
|
integer :: power_ao(3)
|
||||||
|
num_ao = ao_nucl(i)
|
||||||
|
power_ao(1:3)= ao_power(i,1:3)
|
||||||
|
center_ao(1:3) = nucl_coord(num_ao,1:3)
|
||||||
|
double precision :: accu,dx,dy,dz,r2
|
||||||
|
dx = (r(1) - center_ao(1))
|
||||||
|
dy = (r(2) - center_ao(2))
|
||||||
|
dz = (r(3) - center_ao(3))
|
||||||
|
r2 = dx*dx + dy*dy + dz*dz
|
||||||
|
dx = dx**power_ao(1)
|
||||||
|
dy = dy**power_ao(2)
|
||||||
|
dz = dz**power_ao(3)
|
||||||
|
|
||||||
|
accu = 0.d0
|
||||||
|
do m=1,ao_prim_num(i)
|
||||||
|
beta = ao_expo_ordered_transp(m,i)
|
||||||
|
accu += ao_coef_normalized_ordered_transp(m,i) * dexp(-beta*r2)
|
||||||
|
enddo
|
||||||
|
ao_value = accu * dx * dy * dz
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine give_all_aos_at_r(r,aos_array)
|
||||||
|
implicit none
|
||||||
|
BEGIN_dOC
|
||||||
|
! gives the values of aos at a given point r
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: r(3)
|
||||||
|
double precision, intent(out) :: aos_array(ao_num)
|
||||||
|
integer :: i
|
||||||
|
double precision :: ao_value
|
||||||
|
do i = 1, ao_num
|
||||||
|
aos_array(i) = ao_value(i,r)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
@ -289,7 +289,12 @@ END_PROVIDER
|
|||||||
&BEGIN_PROVIDER [ integer, n_virt_orb ]
|
&BEGIN_PROVIDER [ integer, n_virt_orb ]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Bitmasks for the inactive orbitals that are excited in post CAS method
|
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
|
||||||
|
! in post CAS methods
|
||||||
|
! n_inact_orb : Number of inactive orbitals
|
||||||
|
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
|
||||||
|
! in post CAS methods
|
||||||
|
! n_virt_orb : Number of virtual orbitals
|
||||||
END_DOC
|
END_DOC
|
||||||
logical :: exists
|
logical :: exists
|
||||||
integer :: j,i
|
integer :: j,i
|
||||||
@ -327,8 +332,14 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
|
BEGIN_PROVIDER [ integer, list_inact, (n_inact_orb)]
|
||||||
&BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
|
&BEGIN_PROVIDER [ integer, list_virt, (n_virt_orb)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
|
||||||
|
! in post CAS methods
|
||||||
|
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
|
||||||
|
! in post CAS methods
|
||||||
|
END_DOC
|
||||||
implicit none
|
implicit none
|
||||||
integer :: occ_inact(N_int*bit_kind_size)
|
integer :: occ_inact(N_int*bit_kind_size)
|
||||||
integer :: itest,i
|
integer :: itest,i
|
||||||
@ -348,6 +359,21 @@ END_PROVIDER
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Reunion of the inactive, active and virtual bitmasks
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do i = 1, N_int
|
||||||
|
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
|
||||||
|
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
@ -376,7 +402,7 @@ END_PROVIDER
|
|||||||
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
|
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Reunion of the inactive, active and virtual bitmasks
|
! Bitmask of the core orbitals that are never excited in post CAS method
|
||||||
END_DOC
|
END_DOC
|
||||||
integer :: i,j
|
integer :: i,j
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
@ -385,6 +411,35 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [integer, list_core, (n_core_orb)]
|
||||||
|
BEGIN_DOC
|
||||||
|
! List of the core orbitals that are never excited in post CAS method
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: occ_core(N_int*bit_kind_size)
|
||||||
|
integer :: itest,i
|
||||||
|
occ_core = 0
|
||||||
|
call bitstring_to_list(core_bitmask(1,1), occ_core(1), itest, N_int)
|
||||||
|
ASSERT(itest==n_core_orb)
|
||||||
|
do i = 1, n_core_orb
|
||||||
|
list_core(i) = occ_core(i)
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, n_core_orb ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of core orbitals that are never excited in post CAS method
|
||||||
|
END_DOC
|
||||||
|
logical :: exists
|
||||||
|
integer :: j,i
|
||||||
|
integer :: i_hole,i_part,i_gen
|
||||||
|
|
||||||
|
n_core_orb = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
n_core_orb += popcnt(core_bitmask(j,1))
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
|
||||||
|
|||||||
@ -206,3 +206,54 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
|
|||||||
state_average_weight = 1.d0/dble(N_states)
|
state_average_weight = 1.d0/dble(N_states)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num_align,ao_num) ]
|
||||||
|
BEGIN_DOC
|
||||||
|
! one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l
|
||||||
|
double precision :: dm_mo
|
||||||
|
|
||||||
|
one_body_spin_density_ao = 0.d0
|
||||||
|
do k = 1, ao_num
|
||||||
|
do l = 1, ao_num
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
dm_mo = one_body_spin_density_mo(j,i)
|
||||||
|
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||||
|
one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, one_body_dm_ao_alpha, (ao_num_align,ao_num) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_beta, (ao_num_align,ao_num) ]
|
||||||
|
BEGIN_DOC
|
||||||
|
! one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k,l
|
||||||
|
double precision :: dm_mo
|
||||||
|
|
||||||
|
one_body_spin_density_ao = 0.d0
|
||||||
|
do k = 1, ao_num
|
||||||
|
do l = 1, ao_num
|
||||||
|
do i = 1, mo_tot_num
|
||||||
|
do j = 1, mo_tot_num
|
||||||
|
dm_mo = one_body_dm_mo_alpha(j,i)
|
||||||
|
! if(dabs(dm_mo).le.1.d-10)cycle
|
||||||
|
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||||
|
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
283
src/Determinants/usefull_for_ovb.irp.f
Normal file
283
src/Determinants/usefull_for_ovb.irp.f
Normal file
@ -0,0 +1,283 @@
|
|||||||
|
|
||||||
|
integer function n_open_shell(det_in,nint)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer(bit_kind), intent(in) :: det_in(nint,2),nint
|
||||||
|
integer :: i
|
||||||
|
n_open_shell = 0
|
||||||
|
do i=1,Nint
|
||||||
|
n_open_shell += popcnt(iand(xor(det_in(i,1),det_in(i,2)),det_in(i,1)))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
integer function n_closed_shell(det_in,nint)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer(bit_kind), intent(in) :: det_in(nint,2),nint
|
||||||
|
integer :: i
|
||||||
|
n_closed_shell = 0
|
||||||
|
do i=1,Nint
|
||||||
|
n_closed_shell += popcnt(iand(det_in(i,1),det_in(i,2)))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
integer function n_closed_shell_cas(det_in,nint)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer(bit_kind), intent(in) :: det_in(nint,2),nint
|
||||||
|
integer(bit_kind) :: det_tmp(nint,2)
|
||||||
|
integer :: i
|
||||||
|
n_closed_shell_cas = 0
|
||||||
|
do i=1,Nint
|
||||||
|
det_tmp(i,1) = xor(det_in(i,1),reunion_of_core_inact_bitmask(i,1))
|
||||||
|
det_tmp(i,2) = xor(det_in(i,2),reunion_of_core_inact_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
!call debug_det(det_tmp,nint)
|
||||||
|
do i=1,Nint
|
||||||
|
n_closed_shell_cas += popcnt(iand(det_tmp(i,1),det_tmp(i,2)))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine doubly_occ_empty_in_couple(det_in,n_couples,couples,couples_out)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer, intent(in) :: n_couples,couples(n_couples,2)
|
||||||
|
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||||
|
logical, intent(out) :: couples_out(0:n_couples)
|
||||||
|
integer(bit_kind) :: det_tmp(N_int)
|
||||||
|
integer(bit_kind) :: det_tmp_bis(N_int)
|
||||||
|
BEGIN_DOC
|
||||||
|
! n_couples is the number of couples of orbitals to be checked
|
||||||
|
! couples(i,1) = first orbital of the ith couple
|
||||||
|
! couples(i,2) = second orbital of the ith couple
|
||||||
|
! returns the array couples_out
|
||||||
|
! couples_out(i) = .True. if det_in contains
|
||||||
|
! an orbital empty in the ith couple AND
|
||||||
|
! an orbital doubly occupied in the ith couple
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
|
||||||
|
! det_tmp tells you if the orbitals are occupied or not
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp(j) = ior(det_in(j,1),det_in(j,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
couples_out(0) = .False.
|
||||||
|
do i = 1, n_couples
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp_bis(j) = 0_bit_kind
|
||||||
|
enddo
|
||||||
|
call set_bit_to_integer(couples(i,1),det_tmp_bis,N_int) ! first orb
|
||||||
|
call set_bit_to_integer(couples(i,2),det_tmp_bis,N_int) ! second orb
|
||||||
|
! det_tmp is zero except for the two orbitals of the couple
|
||||||
|
integer :: i_count
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(det_tmp(j),det_tmp_bis(j))) ! check if the two orbitals are both occupied
|
||||||
|
enddo
|
||||||
|
if(i_count .ne. 1)then
|
||||||
|
couples_out(i) = .False.
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
|
||||||
|
! test if orbital there are two electrons or not
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(iand(det_in(j,1),det_in(j,2)),det_tmp_bis(j)))
|
||||||
|
enddo
|
||||||
|
if(i_count.ne.1)then
|
||||||
|
couples_out(i) = .False.
|
||||||
|
else
|
||||||
|
couples_out(i) = .True.
|
||||||
|
couples_out(0) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine give_index_of_doubly_occ_in_active_space(det_in,doubly_occupied_array)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer(bit_kind), intent(in) :: det_in(N_int,2)
|
||||||
|
logical, intent(out) :: doubly_occupied_array(n_act_orb)
|
||||||
|
integer(bit_kind) :: det_tmp(N_int)
|
||||||
|
integer(bit_kind) :: det_tmp_bis(N_int)
|
||||||
|
BEGIN_DOC
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
|
||||||
|
! det_tmp tells you if the orbitals are occupied or not
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp(j) = ior(det_in(j,1),det_in(j,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = 1, n_act_orb
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp_bis(j) = 0_bit_kind
|
||||||
|
enddo
|
||||||
|
i_bite = list_act(i)
|
||||||
|
call set_bit_to_integer(i_bite,det_tmp_bis,N_int) ! act orb
|
||||||
|
! det_tmp is zero except for the orbital "ith" active orbital
|
||||||
|
integer :: i_count,i_bite
|
||||||
|
|
||||||
|
! test if orbital there are two electrons or not
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(iand(det_in(j,1),det_in(j,2)),det_tmp_bis(j)))
|
||||||
|
enddo
|
||||||
|
if(i_count.ne.1)then
|
||||||
|
doubly_occupied_array(i) = .False.
|
||||||
|
else
|
||||||
|
doubly_occupied_array(i) = .True.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine doubly_occ_empty_in_couple_and_no_hund_elsewhere(det_in,n_couple_no_hund,couple_ion,couple_no_hund,is_ok)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer, intent(in) :: n_couple_no_hund,couple_ion(2),couple_no_hund(n_couple_no_hund,2)
|
||||||
|
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||||
|
logical, intent(out) :: is_ok
|
||||||
|
integer(bit_kind) :: det_tmp(N_int)
|
||||||
|
integer(bit_kind) :: det_tmp_bis(N_int)
|
||||||
|
BEGIN_DOC
|
||||||
|
! n_couples is the number of couples of orbitals to be checked
|
||||||
|
! couples(i,1) = first orbital of the ith couple
|
||||||
|
! couples(i,2) = second orbital of the ith couple
|
||||||
|
! returns the array couples_out
|
||||||
|
! couples_out(i) = .True. if det_in contains
|
||||||
|
! an orbital empty in the ith couple AND
|
||||||
|
! an orbital doubly occupied in the ith couple
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
|
||||||
|
! det_tmp tells you if the orbitals are occupied or not
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp(j) = ior(det_in(j,1),det_in(j,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
is_ok = .False.
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp_bis(j) = 0_bit_kind
|
||||||
|
enddo
|
||||||
|
call set_bit_to_integer(couple_ion(1),det_tmp_bis,N_int) ! first orb
|
||||||
|
call set_bit_to_integer(couple_ion(2),det_tmp_bis,N_int) ! second orb
|
||||||
|
! det_tmp is zero except for the two orbitals of the couple
|
||||||
|
integer :: i_count
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(det_tmp(j),det_tmp_bis(j))) ! check if the two orbitals are both occupied
|
||||||
|
enddo
|
||||||
|
if(i_count .ne. 1)then
|
||||||
|
is_ok = .False.
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
! test if orbital there are two electrons or not
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(iand(det_in(j,1),det_in(j,2)),det_tmp_bis(j)))
|
||||||
|
enddo
|
||||||
|
if(i_count.ne.1)then
|
||||||
|
is_ok = .False.
|
||||||
|
return
|
||||||
|
else
|
||||||
|
do i = 1, n_couple_no_hund
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp_bis(j) = 0_bit_kind
|
||||||
|
enddo
|
||||||
|
call set_bit_to_integer(couple_no_hund (i,1),det_tmp_bis,N_int) ! first orb
|
||||||
|
call set_bit_to_integer(couple_no_hund (i,2),det_tmp_bis,N_int) ! second orb
|
||||||
|
! det_tmp_bis is zero except for the two orbitals of the couple
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(det_tmp(j),det_tmp_bis(j))) ! check if the two orbitals are both occupied
|
||||||
|
enddo
|
||||||
|
if(i_count .ne. 2)then
|
||||||
|
is_ok = .False.
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
! test if orbital there are one alpha and one beta
|
||||||
|
integer :: i_count_alpha,i_count_beta
|
||||||
|
i_count_alpha = 0
|
||||||
|
i_count_beta = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count_alpha += popcnt(iand(det_in(j,1),det_tmp_bis(j)))
|
||||||
|
i_count_beta += popcnt(iand(det_in(j,2),det_tmp_bis(j)))
|
||||||
|
enddo
|
||||||
|
if(i_count_alpha==1.and.i_count_beta==1)then
|
||||||
|
is_ok = .True.
|
||||||
|
else
|
||||||
|
is_ok = .False.
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
is_ok = .True.
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine neutral_no_hund_in_couple(det_in,n_couples,couples,couples_out)
|
||||||
|
implicit none
|
||||||
|
use bitmasks
|
||||||
|
integer, intent(in) :: n_couples,couples(n_couples,2)
|
||||||
|
integer(bit_kind),intent(in) :: det_in(N_int,2)
|
||||||
|
logical, intent(out) :: couples_out(0:n_couples)
|
||||||
|
integer(bit_kind) :: det_tmp(N_int)
|
||||||
|
integer(bit_kind) :: det_tmp_bis(N_int)
|
||||||
|
BEGIN_DOC
|
||||||
|
! n_couples is the number of couples of orbitals to be checked
|
||||||
|
! couples(i,1) = first orbital of the ith couple
|
||||||
|
! couples(i,2) = second orbital of the ith couple
|
||||||
|
! returns the array couples_out
|
||||||
|
! couples_out(i) = .True. if det_in contains
|
||||||
|
! an orbital empty in the ith couple AND
|
||||||
|
! an orbital doubly occupied in the ith couple
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
|
||||||
|
! det_tmp tells you if the orbitals are occupied or not
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp(j) = ior(det_in(j,1),det_in(j,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
couples_out(0) = .True.
|
||||||
|
do i = 1, n_couples
|
||||||
|
do j = 1, N_int
|
||||||
|
det_tmp_bis(j) = 0_bit_kind
|
||||||
|
enddo
|
||||||
|
call set_bit_to_integer(couples(i,1),det_tmp_bis,N_int) ! first orb
|
||||||
|
call set_bit_to_integer(couples(i,2),det_tmp_bis,N_int) ! second orb
|
||||||
|
! det_tmp_bis is zero except for the two orbitals of the couple
|
||||||
|
integer :: i_count
|
||||||
|
i_count = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count += popcnt(iand(det_tmp(j),det_tmp_bis(j))) ! check if the two orbitals are both occupied
|
||||||
|
enddo
|
||||||
|
if(i_count .ne. 2)then
|
||||||
|
couples_out(i) = .False.
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
|
||||||
|
! test if orbital there are one alpha and one beta
|
||||||
|
integer :: i_count_alpha,i_count_beta
|
||||||
|
i_count_alpha = 0
|
||||||
|
i_count_beta = 0
|
||||||
|
do j = 1, N_int
|
||||||
|
i_count_alpha += popcnt(iand(det_in(j,1),det_tmp_bis(j)))
|
||||||
|
i_count_beta += popcnt(iand(det_in(j,2),det_tmp_bis(j)))
|
||||||
|
enddo
|
||||||
|
if(i_count_alpha==1.and.i_count_beta==1)then
|
||||||
|
couples_out(i) = .True.
|
||||||
|
else
|
||||||
|
couples_out(i) = .False.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
do i = 1, n_couples
|
||||||
|
if(.not.couples_out(i))then
|
||||||
|
couples_out(0) = .False.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
1
src/Integrals_Bielec/.gitignore
vendored
1
src/Integrals_Bielec/.gitignore
vendored
@ -18,4 +18,3 @@ ezfio_interface.irp.f
|
|||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
tags
|
tags
|
||||||
test_integrals
|
|
||||||
2
src/Integrals_Monoelec/.gitignore
vendored
2
src/Integrals_Monoelec/.gitignore
vendored
@ -12,9 +12,7 @@ Makefile.depend
|
|||||||
Nuclei
|
Nuclei
|
||||||
Pseudo
|
Pseudo
|
||||||
Utils
|
Utils
|
||||||
check_orthonormality
|
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
save_ortho_mos
|
|
||||||
tags
|
tags
|
||||||
3
src/MOGuess/.gitignore
vendored
3
src/MOGuess/.gitignore
vendored
@ -4,7 +4,6 @@
|
|||||||
AO_Basis
|
AO_Basis
|
||||||
Electrons
|
Electrons
|
||||||
Ezfio_files
|
Ezfio_files
|
||||||
H_CORE_guess
|
|
||||||
IRPF90_man
|
IRPF90_man
|
||||||
IRPF90_temp
|
IRPF90_temp
|
||||||
Integrals_Monoelec
|
Integrals_Monoelec
|
||||||
@ -15,8 +14,6 @@ Nuclei
|
|||||||
Pseudo
|
Pseudo
|
||||||
Utils
|
Utils
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
guess_overlap
|
|
||||||
irpf90.make
|
irpf90.make
|
||||||
irpf90_entities
|
irpf90_entities
|
||||||
tags
|
tags
|
||||||
truncate_mos
|
|
||||||
Loading…
Reference in New Issue
Block a user