2022-02-02 15:06:51 +01:00
|
|
|
subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
|
2019-10-05 22:06:25 +02:00
|
|
|
|
|
|
|
|
! Guess of the molecular orbitals for HF calculation
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
|
|
|
|
integer,intent(in) :: nBas
|
|
|
|
|
integer,intent(in) :: guess_type
|
|
|
|
|
double precision,intent(in) :: S(nBas,nBas)
|
|
|
|
|
double precision,intent(in) :: Hc(nBas,nBas)
|
|
|
|
|
double precision,intent(in) :: X(nBas,nBas)
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
2023-11-03 19:48:12 +01:00
|
|
|
double precision,intent(inout) :: c(nBas,nBas)
|
2019-10-05 22:06:25 +02:00
|
|
|
|
2023-11-03 15:56:18 +01:00
|
|
|
if(guess_type == 0) then
|
2019-10-05 22:06:25 +02:00
|
|
|
|
2023-11-03 15:56:18 +01:00
|
|
|
write(*,*) 'Reading HF coefficients...'
|
2023-11-03 19:48:12 +01:00
|
|
|
c(:,:) = c(:,:)
|
2023-11-03 15:56:18 +01:00
|
|
|
|
|
|
|
|
elseif(guess_type == 1) then
|
|
|
|
|
|
|
|
|
|
write(*,*) 'Core guess...'
|
2022-02-02 15:06:51 +01:00
|
|
|
call core_guess(nBas,Hc,X,c)
|
2019-10-05 22:06:25 +02:00
|
|
|
|
|
|
|
|
elseif(guess_type == 2) then
|
|
|
|
|
|
2023-11-03 15:56:18 +01:00
|
|
|
write(*,*) 'Huckel guess...'
|
2022-02-02 15:06:51 +01:00
|
|
|
call huckel_guess(nBas,S,Hc,X,c)
|
2019-10-05 22:06:25 +02:00
|
|
|
|
|
|
|
|
elseif(guess_type == 3) then
|
|
|
|
|
|
|
|
|
|
call random_number(c)
|
|
|
|
|
|
2023-11-03 15:56:18 +01:00
|
|
|
write(*,*) 'Random guess...'
|
2023-10-26 18:00:16 +02:00
|
|
|
c(:,:) = 2d0*c(:,:) - 1d0
|
|
|
|
|
|
2020-01-08 10:17:19 +01:00
|
|
|
else
|
|
|
|
|
|
|
|
|
|
print*,'Wrong guess option'
|
|
|
|
|
stop
|
|
|
|
|
|
2019-10-05 22:06:25 +02:00
|
|
|
endif
|
|
|
|
|
|
|
|
|
|
end subroutine
|
