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fixed kpts cipsi

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This commit is contained in:
Kevin Gasperich 2020-03-26 11:30:15 -05:00
parent e638a640f0
commit 9fa523fe66
10 changed files with 139 additions and 8 deletions
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31
src/bitmask/bitmasks_routines.irp.f
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@ -214,6 +214,37 @@ subroutine print_spindet(string,Nint)
end
subroutine debug_single_spindet(string,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Subroutine to print the content of a determinant in '+-' notation and
! hexadecimal representation.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
character*(2048) :: output(1)
call bitstring_to_hexa( output(1), string(1), Nint )
print *, trim(output(1))
call print_single_spindet(string,Nint)
end
subroutine print_single_spindet(string,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Subroutine to print the content of a determinant using the '+-' notation
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
character*(2048) :: output(1)
call bitstring_to_str( output(1), string(1), Nint )
print *, trim(output(1))
end
logical function is_integer_in_string(bite,string,Nint)
use bitmasks
implicit none

4
src/bitmask/core_inact_act_virt.irp.f
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@ -426,12 +426,16 @@ BEGIN_PROVIDER [ integer(bit_kind), kpts_bitmask , (N_int,kpt_num) ]
integer :: k,i,di
integer :: tmp_mo_list(mo_num_per_kpt)
kpts_bitmask = 0_bit_kind
print*,'kpts bitmask'
do k=1,kpt_num
di=(k-1)*mo_num_per_kpt
do i=1,mo_num_per_kpt
tmp_mo_list(i) = i+di
enddo
call list_to_bitstring( kpts_bitmask(1,k), tmp_mo_list, mo_num_per_kpt, N_int)
!debugging
print*,'k'
call debug_single_spindet(kpts_bitmask(1,k),N_int)
enddo
END_PROVIDER

1
src/cipsi/stochastic_cipsi.irp.f
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@ -110,6 +110,7 @@ subroutine run_stochastic_cipsi
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
!call print_debug_fci()
call save_energy(psi_energy_with_nucl_rep, rpt2)

11
src/determinants/density_matrix_cplx.irp.f
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@ -508,9 +508,11 @@ END_PROVIDER
print *,'kh1 = ',kh1
print *,'kp1 = ',kp1
!call debug_det(tmp_det,N_int)
!call debug_spindet(tmp_det2,N_int)
call debug_single_spindet(tmp_det(1,1),N_int)
call debug_single_spindet(tmp_det2,N_int)
call debug_single_spindet(tmp_det(1,2),N_int)
!call print_spindet(tmp_det2,N_int)
!stop -2
stop -2
endif
do m=1,N_states
ckl = dconjg(psi_bilinear_matrix_values_complex(k_a,m))*psi_bilinear_matrix_values_complex(l,m) * phase
@ -587,7 +589,10 @@ END_PROVIDER
print *,'ip1 = ',ip1
print *,'kh1 = ',kh1
print *,'kp1 = ',kp1
!stop -3
call debug_single_spindet(tmp_det(1,2),N_int)
call debug_single_spindet(tmp_det2,N_int)
call debug_single_spindet(tmp_det(1,1),N_int)
stop -3
endif
do m=1,N_states
ckl = dconjg(psi_bilinear_matrix_transp_values_complex(k_b,m))*psi_bilinear_matrix_transp_values_complex(l,m) * phase

54
src/determinants/slater_rules.irp.f
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@ -2418,9 +2418,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
complex*16 :: get_two_e_integral_complex
integer :: m,n,p,q
integer :: i,j,k
integer :: ih1,ih2,ip1,ip2,kh1,kh2,kp1,kp2
integer :: occ(Nint*bit_kind_size,2)
double precision :: diag_H_mat_elem, phase
integer :: n_occ_ab(2)
logical :: is_allowed
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals_complex
ASSERT (Nint > 0)
@ -2439,11 +2441,38 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
case (2)
call get_double_excitation(key_i,key_j,exc,phase,Nint)
if (exc(0,1,1) == 1) then
call double_allowed_mo_kpts(exc(1,1,1),exc(1,1,2),exc(1,2,1),exc(1,2,2),is_allowed)
if (.not.is_allowed) then
hij = (0.d0,0.d0)
return
endif
! Single alpha, single beta
if(exc(1,1,1) == exc(1,2,2) )then
hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
ih1 = mod(exc(1,1,1)-1,mo_num_per_kpt)+1
ih2 = mod(exc(1,1,2)-1,mo_num_per_kpt)+1
kh1 = (exc(1,1,1)-1)/mo_num_per_kpt+1
kh2 = (exc(1,1,2)-1)/mo_num_per_kpt+1
ip1 = mod(exc(1,2,1)-1,mo_num_per_kpt)+1
kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1
if(kp1.ne.kh2) then
print*,'problem with hij kpts: ',irp_here
stop -4
endif
hij = phase * big_array_exchange_integrals_kpts(ih1,kh1,ih2,ip1,kp1)
!hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
else if (exc(1,2,1) ==exc(1,1,2))then
hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
ih1 = mod(exc(1,1,1)-1,mo_num_per_kpt)+1
kh1 = (exc(1,1,1)-1)/mo_num_per_kpt+1
ip1 = mod(exc(1,2,1)-1,mo_num_per_kpt)+1
kp1 = (exc(1,2,1)-1)/mo_num_per_kpt+1
ip2 = mod(exc(1,2,2)-1,mo_num_per_kpt)+1
kp2 = (exc(1,2,2)-1)/mo_num_per_kpt+1
if(kp2.ne.kh1) then
print*,'problem with hij kpts: ',irp_here
stop -4
endif
hij = phase * big_array_exchange_integrals_kpts(ip1,kp1,ih1,ip2,kp2)
!hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
else
hij = phase*get_two_e_integral_complex( &
exc(1,1,1), &
@ -2452,6 +2481,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
endif
else if (exc(0,1,1) == 2) then
call double_allowed_mo_kpts(exc(1,1,1),exc(2,1,1),exc(1,2,1),exc(2,2,1),is_allowed)
if (.not.is_allowed) then
hij = (0.d0,0.d0)
return
endif
! Double alpha
hij = phase*(get_two_e_integral_complex( &
exc(1,1,1), &
@ -2464,6 +2498,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
exc(2,2,1), &
exc(1,2,1) ,mo_integrals_map,mo_integrals_map_2) )
else if (exc(0,1,2) == 2) then
call double_allowed_mo_kpts(exc(1,1,2),exc(2,1,2),exc(1,2,2),exc(2,2,2),is_allowed)
if (.not.is_allowed) then
hij = (0.d0,0.d0)
return
endif
! Double beta
hij = phase*(get_two_e_integral_complex( &
exc(1,1,2), &
@ -2491,6 +2530,11 @@ subroutine i_H_j_complex(key_i,key_j,Nint,hij)
p = exc(1,2,2)
spin = 2
endif
!if m,p not from same kpt, single not allowed
if (int((m-1)/mo_num_per_kpt + 1).ne.int((p-1)/mo_num_per_kpt + 1)) then
hij = (0.d0,0.d0)
return
endif
!call get_single_excitation_from_fock_complex(key_i,key_j,m,p,spin,phase,hij)
call get_single_excitation_from_fock_kpts(key_i,key_j,m,p,spin,phase,hij)
@ -2775,10 +2819,12 @@ subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij)
integer :: exc(0:2,2)
double precision :: phase
PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
!PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
PROVIDE big_array_exchange_integrals_kpts mo_two_e_integrals_in_map
call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint)
call get_single_excitation_from_fock_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
!call get_single_excitation_from_fock_complex(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
call get_single_excitation_from_fock_kpts(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)
end
subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)

12
src/iterations/print_summary.irp.f
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@ -102,3 +102,15 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
end subroutine
subroutine print_debug_fci
implicit none
integer :: i
do i=1,n_det
print'(2((F25.15),2X))',psi_coef_complex(i,1)
call debug_det(psi_det(1,1,i),n_int)
enddo
print*,'hamiltonian'
do i=1,n_det
print '(1000(F25.15))',h_matrix_all_dets_complex(i,:)
enddo
end subroutine

12
src/mo_two_e_ints/mo_bi_integrals_cplx.irp.f
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@ -1,4 +1,16 @@
subroutine double_allowed_mo_kpts(h1,h2,p1,p2,is_allowed)
implicit none
integer, intent(in) :: h1,h2,p1,p2
logical, intent(out) :: is_allowed
integer :: kh1,kh2,kp1,kp2
kh1 = (h1-1)/mo_num_per_kpt+1
kh2 = (h2-1)/mo_num_per_kpt+1
kp1 = (p1-1)/mo_num_per_kpt+1
kp2 = (p2-1)/mo_num_per_kpt+1
call double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
end subroutine
subroutine add_integrals_to_map_complex(mask_ijkl)
use map_module

9
src/nuclei/kconserv_cplx.irp.f
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@ -29,3 +29,12 @@ BEGIN_PROVIDER [integer, kconserv, (kpt_num,kpt_num,kpt_num)]
print *, 'kconserv written to disk'
endif
END_PROVIDER
subroutine double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
implicit none
integer, intent(in) :: kh1,kh2,kp1,kp2
logical, intent(out) :: is_allowed
is_allowed = (kconserv(kh1,kh2,kp1) == kp2)
end subroutine

4
src/utils_complex/dump_mo_2e_cplx.irp.f
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@ -15,7 +15,9 @@ subroutine run
do k=1,mo_num
do l=1,mo_num
tmp_cmplx = get_two_e_integral_complex(i,j,k,l,mo_integrals_map,mo_integrals_map_2)
print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
if (cdabs(tmp_cmplx).gt. 1d-12) then
print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
endif
enddo
enddo
enddo

9
src/utils_complex/qp2-pbc-diff.txt
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@ -1,4 +1,13 @@
kpts:
changed matrices to block diagonal (1-e ints, fock, 1rdm)
double_allowed_mo_kpts(h1,h2,p1,p2,is_allowed)
{h,p}{1,2} indices in total mo_num (not per kpt)
double_allowed_kpts(kh1,kh2,kp1,kp2,is_allowed)
k{h,p}{1,2} k-point indices
only allow momentum-conserving excitations
todo:
change everything to be blocked by kpt