mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
print angles for tc-scf
This commit is contained in:
parent
e3beae681b
commit
bc1957c45a
@ -106,11 +106,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
|
|
||||||
elseif(j1b_type .ge. 100) then
|
elseif(j1b_type .ge. 100) then
|
||||||
|
|
||||||
! PROVIDE int2_grad1_u12_ao_num
|
PROVIDE int2_grad1_u12_ao_num
|
||||||
! int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
||||||
|
|
||||||
PROVIDE int2_grad1_u12_ao_num_1shot
|
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||||||
int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
@ -225,11 +225,11 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||||||
|
|
||||||
elseif(j1b_type .ge. 100) then
|
elseif(j1b_type .ge. 100) then
|
||||||
|
|
||||||
! PROVIDE int2_grad1_u12_square_ao_num
|
PROVIDE int2_grad1_u12_square_ao_num
|
||||||
! int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
|
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
|
||||||
|
|
||||||
PROVIDE int2_grad1_u12_square_ao_num_1shot
|
!PROVIDE int2_grad1_u12_square_ao_num_1shot
|
||||||
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
|
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
|
@ -306,11 +306,11 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
print *, ' '
|
!print *, ' '
|
||||||
print *, ' eigenvalues'
|
!print *, ' eigenvalues'
|
||||||
i = 1
|
i = 1
|
||||||
do while(i .le. n)
|
do while(i .le. n)
|
||||||
write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
|
!write(*, '(I3,X,1000(F16.10,X))')i, WR(i), WI(i)
|
||||||
if(.false.)then
|
if(.false.)then
|
||||||
if(WI(i).ne.0.d0)then
|
if(WI(i).ne.0.d0)then
|
||||||
print*,'*****************'
|
print*,'*****************'
|
||||||
@ -401,7 +401,7 @@ subroutine non_hrmt_bieig(n, A, thr_d, thr_nd, leigvec, reigvec, n_real_eigv, ei
|
|||||||
!thr = 100d0
|
!thr = 100d0
|
||||||
thr = Im_thresh_tcscf
|
thr = Im_thresh_tcscf
|
||||||
do i = 1, n
|
do i = 1, n
|
||||||
print*, 'Re(i) + Im(i)', WR(i), WI(i)
|
!print*, 'Re(i) + Im(i)', WR(i), WI(i)
|
||||||
if(dabs(WI(i)) .lt. thr) then
|
if(dabs(WI(i)) .lt. thr) then
|
||||||
n_good += 1
|
n_good += 1
|
||||||
else
|
else
|
||||||
|
@ -7,6 +7,8 @@ program tc_scf
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
integer :: i
|
||||||
|
logical :: good_angles
|
||||||
|
|
||||||
write(json_unit,json_array_open_fmt) 'tc-scf'
|
write(json_unit,json_array_open_fmt) 'tc-scf'
|
||||||
|
|
||||||
@ -69,7 +71,16 @@ program tc_scf
|
|||||||
stop
|
stop
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call minimize_tc_orb_angles()
|
PROVIDE Fock_matrix_tc_diag_mo_tot
|
||||||
|
print*, ' Eigenvalues:'
|
||||||
|
do i = 1, mo_num
|
||||||
|
print*, i, Fock_matrix_tc_diag_mo_tot(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! TODO
|
||||||
|
! rotate angles in separate code only if necessary
|
||||||
|
!call minimize_tc_orb_angles()
|
||||||
|
call print_energy_and_mos(good_angles)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user