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natural orbitals of the super_ci works

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eginer 2019-10-22 20:00:19 +02:00
parent ecc9faa0b9
commit 713ef176a1
3 changed files with 65 additions and 2 deletions
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1
src/casscf/get_energy.irp.f
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@ -39,6 +39,7 @@ subroutine routine_bis
accu_d += psi_coef(i,1)**2
enddo
print*,'accu_d = ',accu_d
provide superci_natorb
end
subroutine routine

10
src/casscf/swap_orb.irp.f
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@ -52,8 +52,8 @@
! equation B3.c of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_act_orb
aorb = list_act(a)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(aorb,iorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
super_ci_dm(iorb,aorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
enddo
@ -125,6 +125,12 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, superci_natorb, (ao_num,mo_num)
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
implicit none
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,superci_nat_occ,superci_natorb)
END_PROVIDER
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
implicit none

56
src/mo_basis/utils.irp.f
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@ -217,3 +217,59 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
end
subroutine general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,mo_coef_new)
implicit none
integer,intent(in) :: lda,m,n
double precision, intent(in) :: matrix(lda,n)
double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_tmp(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),D(m),Vt(lda,n),mo_coef_tmp(ao_num,mo_num))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_tmp = mo_coef
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef_new,size(mo_coef,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,U,Vt,D,mo_coef_tmp)
call write_time(6)
end