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fixed transformation (#116)

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smaller three to four index transformation

* minor fix

* fixed integral transformation; added complex fcidump; fixed kpts bitmasks
This commit is contained in:
Kevin Gasperich 2020-06-11 13:48:55 -05:00 committed by GitHub
parent ca02099f86
commit c94ec826cc
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GPG Key ID: 4AEE18F83AFDEB23
4 changed files with 101 additions and 7 deletions
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10
src/bitmask/core_inact_act_virt.irp.f
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@ -448,7 +448,7 @@ BEGIN_PROVIDER [ integer, n_core_orb_kpts, (kpt_num)]
do k=1,kpt_num
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
if(mo_class(i+kshift) == 'Core')then
n_core_orb_kpts(k) += 1
@ -469,7 +469,7 @@ BEGIN_PROVIDER [ integer, n_inact_orb_kpts, (kpt_num)]
do k=1,kpt_num
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
if(mo_class(i+kshift) == 'Inactive')then
n_inact_orb_kpts(k) += 1
@ -490,7 +490,7 @@ BEGIN_PROVIDER [ integer, n_act_orb_kpts, (kpt_num)]
do k=1,kpt_num
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
if(mo_class(i+kshift) == 'Active')then
n_act_orb_kpts(k) += 1
@ -511,7 +511,7 @@ BEGIN_PROVIDER [ integer, n_virt_orb_kpts, (kpt_num)]
do k=1,kpt_num
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
if(mo_class(i+kshift) == 'Virtual')then
n_virt_orb_kpts(k) += 1
@ -532,7 +532,7 @@ BEGIN_PROVIDER [ integer, n_del_orb_kpts, (kpt_num)]
do k=1,kpt_num
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
if(mo_class(i+kshift) == 'Deleted')then
n_del_orb_kpts(k) += 1

6
src/mo_two_e_ints/df_mo_ints.irp.f
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@ -48,7 +48,8 @@ subroutine mo_map_fill_from_df_dot
logical :: use_map1
integer(key_kind) :: idx_tmp
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
@ -145,7 +146,8 @@ subroutine mo_map_fill_from_df_dot
if ((j==l) .and. (i>k)) exit
call idx2_tri_int(i,k,ik2)
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)
if (cdabs(integral) < mo_integrals_threshold) then
cycle

91
src/tools/fcidump.irp.f
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@ -18,6 +18,97 @@ program fcidump
! electrons
!
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
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.FCIDUMP'

1
src/utils/constants.include.F
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@ -7,6 +7,7 @@ double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
double precision, parameter :: pi_5_2 = 34.9868366552d0
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
double precision, parameter :: dtwo_pi = 2.d0*dacos(-1.d0)
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
double precision, parameter :: inv_sq_pi = 1.d0/dsqrt(dacos(-1.d0))
double precision, parameter :: inv_sq_pi_2 = 0.5d0/dsqrt(dacos(-1.d0))
double precision, parameter :: thresh = 1.d-15