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working on complex HF

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This commit is contained in:
Kevin Gasperich 2020-01-27 17:20:50 -06:00
parent b60262b062
commit 2a386ffa41
3 changed files with 221 additions and 53 deletions
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53
src/scf_utils/diagonalize_fock_complex.irp.f Normal file
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@ -0,0 +1,53 @@
BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_complex, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
END_DOC
integer :: i,j
integer :: n
complex*16, allocatable :: F(:,:)
double precision, allocatable :: diag(:)
allocate( F(mo_num,mo_num) )
allocate (diag(mo_num) )
do j=1,mo_num
do i=1,mo_num
F(i,j) = Fock_matrix_mo_complex(i,j)
enddo
enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
F(iorb,jorb) = (0.d0,0.d0)
F(jorb,iorb) = (0.d0,0.d0)
enddo
enddo
endif
! Insert level shift here
do i = elec_beta_num+1, elec_alpha_num
F(i,i) += 0.5d0*level_shift
enddo
do i = elec_alpha_num+1, mo_num
F(i,i) += level_shift
enddo
n = mo_num
call lapack_diagd_diag_in_place_complex(diag,F,n,n)
call zgemm('N','N',ao_num,mo_num,mo_num, (1.d0,0.d0), &
mo_coef_complex, size(mo_coef_complex,1), F, size(F,1), &
(0.d0,0.d0), eigenvectors_Fock_matrix_mo_complex, size(eigenvectors_Fock_matrix_mo_complex,1))
deallocate(F, diag)
END_PROVIDER

73
src/scf_utils/fock_matrix.irp.f
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@ -110,15 +110,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
endif
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo_complex(Fock_matrix_ao_alpha_complex,size(Fock_matrix_ao_alpha_complex,1), &
Fock_matrix_mo_alpha_complex,size(Fock_matrix_mo_alpha_complex,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
@ -133,16 +124,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
endif
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo_complex(Fock_matrix_ao_beta_complex,size(Fock_matrix_ao_beta_complex,1), &
Fock_matrix_mo_beta_complex,size(Fock_matrix_mo_beta_complex,1))
END_PROVIDER
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
@ -169,34 +150,6 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
endif
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if(frozen_orb_scf)then
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
else
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_complex(i,j) = Fock_matrix_ao_alpha_complex(i,j)
enddo
enddo
else
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
endif
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, SCF_energy ]
implicit none
BEGIN_DOC
@ -205,13 +158,27 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
SCF_energy = nuclear_repulsion
integer :: i,j
do j=1,ao_num
do i=1,ao_num
SCF_energy += 0.5d0 * ( &
(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
if (is_periodic) then
complex*16 :: scf_e_tmp
scf_e_tmp = (0.d0,0.d0)
do j=1,ao_num
do i=1,ao_num
scf_e_tmp += 0.5d0 * ( &
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_alpha_complex(i,j) ) * SCF_density_matrix_ao_alpha_complex(i,j) +&
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_beta_complex (i,j) ) * SCF_density_matrix_ao_beta_complex (i,j) )
enddo
enddo
enddo
!TODO: add check for imaginary part? (should be zero)
SCF_energy = dble(scf_e_tmp)
else
do j=1,ao_num
do i=1,ao_num
SCF_energy += 0.5d0 * ( &
(ao_one_e_integrals(i,j) + Fock_matrix_ao_alpha(i,j) ) * SCF_density_matrix_ao_alpha(i,j) +&
(ao_one_e_integrals(i,j) + Fock_matrix_ao_beta (i,j) ) * SCF_density_matrix_ao_beta (i,j) )
enddo
enddo
endif
SCF_energy += extra_e_contrib_density
END_PROVIDER

148
src/scf_utils/fock_matrix_complex.irp.f Normal file
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@ -0,0 +1,148 @@
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_complex, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo_complex, (mo_num)]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis.
! For open shells, the ROHF Fock Matrix is ::
!
! | F-K | F + K/2 | F |
! |---------------------------------|
! | F + K/2 | F | F - K/2 |
! |---------------------------------|
! | F | F - K/2 | F + K |
!
!
! F = 1/2 (Fa + Fb)
!
! K = Fb - Fa
!
END_DOC
integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then
Fock_matrix_mo_complex = Fock_matrix_mo_alpha_complex
else
do j=1,elec_beta_num
! F-K
do i=1,elec_beta_num !CC
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
- (Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
! F+K/2
do i=elec_beta_num+1,elec_alpha_num !CA
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
! F
do i=elec_alpha_num+1, mo_num !CV
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
enddo
enddo
do j=elec_beta_num+1,elec_alpha_num
! F+K/2
do i=1,elec_beta_num !AC
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
+ 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
! F
do i=elec_beta_num+1,elec_alpha_num !AA
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
enddo
! F-K/2
do i=elec_alpha_num+1, mo_num !AV
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
- 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
enddo
do j=elec_alpha_num+1, mo_num
! F
do i=1,elec_beta_num !VC
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))
enddo
! F-K/2
do i=elec_beta_num+1,elec_alpha_num !VA
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j))&
- 0.5d0*(Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
! F+K
do i=elec_alpha_num+1,mo_num !VV
Fock_matrix_mo_complex(i,j) = 0.5d0*(Fock_matrix_mo_alpha_complex(i,j)+Fock_matrix_mo_beta_complex(i,j)) &
+ (Fock_matrix_mo_beta_complex(i,j) - Fock_matrix_mo_alpha_complex(i,j))
enddo
enddo
endif
do i = 1, mo_num
Fock_matrix_diag_mo_complex(i) = dble(Fock_matrix_mo_complex(i,i))
if (dabs(dimag(Fock_matrix_mo_complex(i,i))) .gt. 1.0d-12) then
!stop 'diagonal elements of Fock matrix should be real'
print *, 'diagonal elements of Fock matrix should be real',i,Fock_matrix_mo_complex(i,i)
stop -1
endif
enddo
if(frozen_orb_scf)then
integer :: iorb,jorb
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb
jorb = list_act(j)
Fock_matrix_mo_complex(iorb,jorb) = (0.d0,0.d0)
Fock_matrix_mo_complex(jorb,iorb) = (0.d0,0.d0)
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo_complex(Fock_matrix_ao_alpha_complex,size(Fock_matrix_ao_alpha_complex,1), &
Fock_matrix_mo_alpha_complex,size(Fock_matrix_mo_alpha_complex,1))
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Fock matrix on the MO basis
END_DOC
call ao_to_mo_complex(Fock_matrix_ao_beta_complex,size(Fock_matrix_ao_beta_complex,1), &
Fock_matrix_mo_beta_complex,size(Fock_matrix_mo_beta_complex,1))
END_PROVIDER
BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
implicit none
BEGIN_DOC
! Fock matrix in AO basis set
END_DOC
if(frozen_orb_scf)then
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
else
if ( (elec_alpha_num == elec_beta_num).and. &
(level_shift == 0.) ) &
then
integer :: i,j
do j=1,ao_num
do i=1,ao_num
Fock_matrix_ao_complex(i,j) = Fock_matrix_ao_alpha_complex(i,j)
enddo
enddo
else
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
endif
endif
END_PROVIDER