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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00

fixed integral transformation; added complex fcidump; fixed kpts bitmasks

This commit is contained in:
Kevin Gasperich 2020-06-11 13:32:24 -05:00
parent fee0ae8680
commit 335386fa78
3 changed files with 100 additions and 7 deletions

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@ -448,7 +448,7 @@ BEGIN_PROVIDER [ integer, n_core_orb_kpts, (kpt_num)]
do k=1,kpt_num do k=1,kpt_num
n_core_orb_kpts(k) = 0 n_core_orb_kpts(k) = 0
kshift = (1-k)*mo_num_per_kpt kshift = (k-1)*mo_num_per_kpt
do i = 1, mo_num_per_kpt do i = 1, mo_num_per_kpt
if(mo_class(i+kshift) == 'Core')then if(mo_class(i+kshift) == 'Core')then
n_core_orb_kpts(k) += 1 n_core_orb_kpts(k) += 1
@ -469,7 +469,7 @@ BEGIN_PROVIDER [ integer, n_inact_orb_kpts, (kpt_num)]
do k=1,kpt_num do k=1,kpt_num
n_inact_orb_kpts(k) = 0 n_inact_orb_kpts(k) = 0
kshift = (1-k)*mo_num_per_kpt kshift = (k-1)*mo_num_per_kpt
do i = 1, mo_num_per_kpt do i = 1, mo_num_per_kpt
if(mo_class(i+kshift) == 'Inactive')then if(mo_class(i+kshift) == 'Inactive')then
n_inact_orb_kpts(k) += 1 n_inact_orb_kpts(k) += 1
@ -490,7 +490,7 @@ BEGIN_PROVIDER [ integer, n_act_orb_kpts, (kpt_num)]
do k=1,kpt_num do k=1,kpt_num
n_act_orb_kpts(k) = 0 n_act_orb_kpts(k) = 0
kshift = (1-k)*mo_num_per_kpt kshift = (k-1)*mo_num_per_kpt
do i = 1, mo_num_per_kpt do i = 1, mo_num_per_kpt
if(mo_class(i+kshift) == 'Active')then if(mo_class(i+kshift) == 'Active')then
n_act_orb_kpts(k) += 1 n_act_orb_kpts(k) += 1
@ -511,7 +511,7 @@ BEGIN_PROVIDER [ integer, n_virt_orb_kpts, (kpt_num)]
do k=1,kpt_num do k=1,kpt_num
n_virt_orb_kpts(k) = 0 n_virt_orb_kpts(k) = 0
kshift = (1-k)*mo_num_per_kpt kshift = (k-1)*mo_num_per_kpt
do i = 1, mo_num_per_kpt do i = 1, mo_num_per_kpt
if(mo_class(i+kshift) == 'Virtual')then if(mo_class(i+kshift) == 'Virtual')then
n_virt_orb_kpts(k) += 1 n_virt_orb_kpts(k) += 1
@ -532,7 +532,7 @@ BEGIN_PROVIDER [ integer, n_del_orb_kpts, (kpt_num)]
do k=1,kpt_num do k=1,kpt_num
n_del_orb_kpts(k) = 0 n_del_orb_kpts(k) = 0
kshift = (1-k)*mo_num_per_kpt kshift = (k-1)*mo_num_per_kpt
do i = 1, mo_num_per_kpt do i = 1, mo_num_per_kpt
if(mo_class(i+kshift) == 'Deleted')then if(mo_class(i+kshift) == 'Deleted')then
n_del_orb_kpts(k) += 1 n_del_orb_kpts(k) += 1

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@ -48,7 +48,8 @@ subroutine mo_map_fill_from_df_dot
logical :: use_map1 logical :: use_map1
integer(key_kind) :: idx_tmp integer(key_kind) :: idx_tmp
double precision :: sign double precision :: sign
complex*16, external :: zdotc !complex*16, external :: zdotc
complex*16, external :: zdotu
mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt mo_num_kpt_2 = mo_num_per_kpt * mo_num_per_kpt
@ -145,7 +146,8 @@ subroutine mo_map_fill_from_df_dot
if ((j==l) .and. (i>k)) exit if ((j==l) .and. (i>k)) exit
call idx2_tri_int(i,k,ik2) call idx2_tri_int(i,k,ik2)
if (ik2 > jl2) exit if (ik2 > jl2) exit
integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1) !integral = zdotc(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
integral = zdotu(df_num,ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
! print*,i,k,j,l,real(integral),imag(integral) ! print*,i,k,j,l,real(integral),imag(integral)
if (cdabs(integral) < mo_integrals_threshold) then if (cdabs(integral) < mo_integrals_threshold) then
cycle cycle

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@ -18,6 +18,97 @@ program fcidump
! electrons ! electrons
! !
END_DOC END_DOC
if (is_complex) then
call fcidump_complex
else
call fcidump_real
endif
end
subroutine fcidump_complex
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.FCIDUMP'
i_unit_output = getUnitAndOpen(output,'w')
integer :: i,j,k,l
integer :: i1,j1,k1,l1
integer :: i2,j2,k2,l2,ik2,jl2
integer :: ki,kj,kk,kl
integer :: ii,ij,ik,il
integer*8 :: m
character*(2), allocatable :: A(:)
write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
', MS2=', (elec_alpha_num-elec_beta_num), ','
allocate (A(n_act_orb))
A = '1,'
write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
write(i_unit_output,*) 'ISYM=0,'
write(i_unit_output,*) '/'
deallocate(A)
integer(key_kind), allocatable :: keys(:)
double precision, allocatable :: values(:)
integer(cache_map_size_kind) :: n_elements, n_elements_max
PROVIDE mo_two_e_integrals_in_map
complex*16 :: get_two_e_integral_complex, integral
do kl=1,kpt_num
do kj=1,kl
do kk=1,kl
ki=kconserv(kl,kk,kj)
if (ki>kl) cycle
do l1=1,n_act_orb_kpts(kl)
il=list_act_kpts(l1,kl)
l = (kl-1)*mo_num_per_kpt + il
do j1=1,n_act_orb_kpts(kj)
ij=list_act_kpts(j1,kj)
j = (kj-1)*mo_num_per_kpt + ij
if (j>l) exit
call idx2_tri_int(j,l,jl2)
do k1=1,n_act_orb_kpts(kk)
ik=list_act_kpts(k1,kk)
k = (kk-1)*mo_num_per_kpt + ik
if (k>l) exit
do i1=1,n_act_orb_kpts(ki)
ii=list_act_kpts(i1,ki)
i = (ki-1)*mo_num_per_kpt + ii
if ((j==l) .and. (i>k)) exit
call idx2_tri_int(i,k,ik2)
if (ik2 > jl2) exit
integral = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
if (cdabs(integral) > mo_integrals_threshold) then
write(i_unit_output,'(2(E25.15,X),4(I6,X))') dble(integral), dimag(integral),i,k,j,l
endif
enddo
enddo
enddo
enddo
enddo
enddo
enddo
do kj=1,kpt_num
do j1=1,n_act_orb_kpts(kj)
ij = list_act_kpts(j1,kj)
j = (kj-1)*mo_num_per_kpt + ij
do i1=j1,n_act_orb_kpts(kj)
ii = list_act_kpts(i1,kj)
i = (kj-1)*mo_num_per_kpt + ii
integral = mo_one_e_integrals_kpts(ii,ij,kj) + core_fock_operator_complex(i,j)
if (cdabs(integral) > mo_integrals_threshold) then
write(i_unit_output,'(2(E25.15,X),4(I6,X))') dble(integral),dimag(integral), i,j,0,0
endif
enddo
enddo
enddo
write(i_unit_output,*) core_energy, 0, 0, 0, 0
end
subroutine fcidump_real
implicit none
character*(128) :: output character*(128) :: output
integer :: i_unit_output,getUnitAndOpen integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.FCIDUMP' output=trim(ezfio_filename)//'.FCIDUMP'