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Revert CISD guess

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This commit is contained in:
Anthony Scemama 2023-01-31 15:20:39 +01:00
parent 70562d6336
commit b26aa6280a
1 changed files with 35 additions and 30 deletions
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65
src/cisd/cisd.irp.f
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@ -47,36 +47,35 @@ program cisd
PROVIDE N_states
read_wf = .False.
SOFT_TOUCH read_wf
integer :: i,k
if(pseudo_sym)then
call H_apply_cisd_sym
else
call H_apply_cisd
endif
double precision :: r1, r2
double precision, allocatable :: U_csf(:,:)
allocate(U_csf(N_csf,N_states))
U_csf = 0.d0
U_csf(1,1) = 1.d0
do k=2,N_states
do i=1,N_csf
call random_number(r1)
call random_number(r2)
r1 = dsqrt(-2.d0*dlog(r1))
r2 = dacos(-1.d0)*2.d0*r2
U_csf(i,k) = r1*dcos(r2)
enddo
U_csf(k,k) = U_csf(k,k) +100.d0
enddo
do k=1,N_states
call normalize(U_csf(1,k),N_csf)
enddo
call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
deallocate(U_csf)
SOFT_TOUCH psi_coef
!
! integer :: i,k
!
! if(pseudo_sym)then
! call H_apply_cisd_sym
! else
! call H_apply_cisd
! endif
! double precision :: r1, r2
! double precision, allocatable :: U_csf(:,:)
!
! allocate(U_csf(N_csf,N_states))
! U_csf = 0.d0
! do k=1,N_states
! do i=1,N_csf
! call random_number(r1)
! call random_number(r2)
! r1 = dsqrt(-2.d0*dlog(r1))
! r2 = dacos(-1.d0)*2.d0*r2
! U_csf(i,k) = r1*dcos(r2)
! enddo
! U_csf(k,k) = U_csf(k,k) +10000.d0
! enddo
! do k=1,N_states
! call normalize(U_csf(1,k),N_csf)
! enddo
! call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
! deallocate(U_csf)
! SOFT_TOUCH psi_coef
call run
end
@ -87,7 +86,13 @@ subroutine run
double precision :: cisdq(N_states), delta_e
double precision,external :: diag_h_mat_elem
if(pseudo_sym)then
call H_apply_cisd_sym
else
call H_apply_cisd
endif
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction_truncated(save_threshold)
call ezfio_set_cisd_energy(CI_energy)