mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 20:13:42 +01:00
188 lines
4.6 KiB
Fortran
188 lines
4.6 KiB
Fortran
program tc_bi_ortho
|
|
|
|
BEGIN_DOC
|
|
! TODO
|
|
END_DOC
|
|
implicit none
|
|
|
|
my_grid_becke = .True.
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
my_n_pt_a_grid = tc_grid1_a
|
|
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
|
|
|
call ERI_dump()
|
|
call KMat_tilde_dump()
|
|
call LMat_tilde_dump()
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine KMat_tilde_dump()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
integer :: isym, ms2, st, iii
|
|
character(16) :: corb
|
|
double precision :: t1, t2
|
|
integer, allocatable :: orbsym(:)
|
|
|
|
print *, ' generating FCIDUMP'
|
|
call wall_time(t1)
|
|
|
|
PROVIDE mo_bi_ortho_tc_two_e_chemist
|
|
PROVIDE mo_bi_ortho_tc_one_e
|
|
|
|
isym = 1
|
|
ms2 = elec_alpha_num - elec_beta_num
|
|
st = 0
|
|
iii = 0
|
|
|
|
allocate(orbsym(mo_num))
|
|
orbsym(1:mo_num) = 1
|
|
|
|
open(33, file='FCIDUMP', action='write')
|
|
|
|
write(33,'("&",a)') 'FCI'
|
|
write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
|
|
write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
|
|
write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
|
|
write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
|
|
write(corb,'(i0)') mo_num
|
|
write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
|
|
write(33,'(1x,a,"=",i0,",")') 'ST', st
|
|
write(33,'(1x,a,"=",i0,",")') 'III', iii
|
|
write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
|
|
write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
|
|
write(33,'(1x,"/")')
|
|
|
|
do l = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do i = 1, mo_num
|
|
! TCHint convention
|
|
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
do j = 1, mo_num
|
|
do i = 1, mo_num
|
|
! TCHint convention
|
|
write(33, '(ES15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
|
|
enddo
|
|
enddo
|
|
|
|
close(33)
|
|
|
|
deallocate(orbsym)
|
|
|
|
call wall_time(t2)
|
|
print *, ' end after (min)', (t2-t1)/60.d0
|
|
|
|
return
|
|
end subroutine KMat_tilde_dump
|
|
|
|
! ---
|
|
|
|
subroutine ERI_dump()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l
|
|
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
|
|
|
|
PROVIDE mo_r_coef mo_l_coef
|
|
|
|
allocate(a2(ao_num,ao_num,ao_num,mo_num))
|
|
|
|
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
|
, ao_two_e_coul(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
|
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
|
|
|
|
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
|
|
|
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
|
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
|
|
|
|
deallocate(a2)
|
|
allocate(a2(ao_num,mo_num,mo_num,mo_num))
|
|
|
|
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
|
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
|
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
|
|
|
|
deallocate(a1)
|
|
allocate(a1(mo_num,mo_num,mo_num,mo_num))
|
|
|
|
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
|
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
|
, 0.d0, a1(1,1,1,1), mo_num*mo_num*mo_num)
|
|
|
|
deallocate(a2)
|
|
|
|
open(33, file='ERI.dat', action='write')
|
|
do l = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do i = 1, mo_num
|
|
write(33, '(4(I4, 2X), 4X, ES15.7)') i, j, k, l, a1(i,j,k,l)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(33)
|
|
|
|
deallocate(a1)
|
|
|
|
return
|
|
end subroutine ERI_dump
|
|
|
|
! ---
|
|
|
|
subroutine LMat_tilde_dump()
|
|
|
|
implicit none
|
|
integer :: i, j, k, l, m, n
|
|
double precision :: integral
|
|
double precision :: t1, t2
|
|
|
|
print *, ' generating TCDUMP'
|
|
call wall_time(t1)
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
open(33, file='TCDUMP', action='write')
|
|
write(33, '(4X, I4)') mo_num
|
|
do n = 1, mo_num
|
|
do m = 1, mo_num
|
|
do l = 1, mo_num
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
do i = 1, mo_num
|
|
! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
|
|
call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
|
|
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
|
|
! TCHint convention
|
|
if(dabs(integral).gt.1d-10) then
|
|
write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
|
|
!write(33, '(ES15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
|
|
endif
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
close(33)
|
|
|
|
call wall_time(t2)
|
|
print *, ' end after (min)', (t2-t1)/60.d0
|
|
|
|
return
|
|
end subroutine LMat_tilde_dump
|
|
|
|
! ---
|