mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-23 21:52:25 +02:00
finished complex mapping, starting comples hartree fock
This commit is contained in:
Kevin Gasperich
parent
4e93390632
commit
bcc23bf47f
|
|
@ -258,6 +258,7 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
|
|||
complex(integral_kind) :: integral
|
||||
integer(key_kind) :: p,q,r,s,ik,jl
|
||||
logical :: ilek, jlel, iklejl
|
||||
complex*16 :: get_ao_two_e_integral_periodic_simple
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE (ilek,jlel,p,q,r,s, ik,jl,iklejl, &
|
||||
|
|
@ -267,36 +268,8 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
|
|||
do j=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
do i=ao_integrals_cache_min,ao_integrals_cache_max
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index(i,j,k,l,idx1)
|
||||
ilek = (i.le.k)
|
||||
jlel = (j.le.l)
|
||||
idx1 = 2*idx1 - 1
|
||||
if (ilek.eqv.jlel) then !map1
|
||||
!TODO: merge these calls using map_get_2
|
||||
call map_get(ao_integrals_map,idx1,tmp_re)
|
||||
call map_get(ao_integrals_map,idx1+1,tmp_im)
|
||||
if (ilek) then
|
||||
integral = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
integral = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
else !map2
|
||||
!TODO: merge these calls using map_get_2
|
||||
call map_get(ao_integrals_map_2,idx1,tmp_re)
|
||||
call map_get(ao_integrals_map_2,idx1+1,tmp_im)
|
||||
p = min(i,k)
|
||||
r = max(i,k)
|
||||
ik = p+shiftr(r*r-r,1)
|
||||
q = min(j,l)
|
||||
s = max(j,l)
|
||||
jl = q+shiftr(s*s-s,1)
|
||||
iklejl = (ik.le.jl)
|
||||
if (ilek.eqv.iklejl) then
|
||||
integral = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
integral = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
endif
|
||||
integral = get_ao_two_e_integral_periodic_simple(i,j,k,l,&
|
||||
ao_integrals_map,ao_integrals_map_2)
|
||||
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
|
||||
|
|
@ -324,35 +297,61 @@ subroutine ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
|
|||
integer(key_kind), intent(out) :: idx
|
||||
logical, intent(out) :: use_map1
|
||||
double precision, intent(out) :: sign
|
||||
integer(key_kind) :: p,q,r,s,ik,jl
|
||||
logical :: ilek, jlel, iklejl, ikeqjl
|
||||
integer(key_kind) :: p,q,r,s,ik,jl,ij,kl
|
||||
logical :: iltk, jltl, ikltjl, ieqk, jeql, ikeqjl, ijeqkl
|
||||
! i.le.k, j.le.l, tri(i,k).le.tri(j,l)
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index_periodic(i,j,k,l,idx,ik,jl)
|
||||
ilek = (i.le.k)
|
||||
jlel = (j.le.l)
|
||||
p = min(i,j)
|
||||
r = max(i,j)
|
||||
ij = p+shiftr(r*r-r,1)
|
||||
q = min(k,l)
|
||||
s = max(k,l)
|
||||
kl = q+shiftr(s*s-s,1)
|
||||
|
||||
|
||||
idx = 2*idx-1
|
||||
ikeqjl = (ik.eq.jl)
|
||||
if (ilek.eqv.jlel) then !map1
|
||||
|
||||
if (ij==kl) then !real, map1
|
||||
sign=0.d0
|
||||
use_map1=.True.
|
||||
else
|
||||
iltk = (i.lt.k)
|
||||
jltl = (j.lt.l)
|
||||
ieqk = (i.eq.k)
|
||||
jeql = (j.eq.l)
|
||||
ikltjl = (ik.lt.jl)
|
||||
ikeqjl = (ik.eq.jl)
|
||||
if (ikeqjl) then
|
||||
sign=0.d0
|
||||
else if (ilek) then
|
||||
sign=1.d0
|
||||
else
|
||||
sign=-1.d0
|
||||
endif
|
||||
else !map2
|
||||
use_map1=.False.
|
||||
if (ikeqjl) then
|
||||
sign=0.d0
|
||||
else
|
||||
iklejl = (ik.le.jl)
|
||||
if (ilek.eqv.iklejl) then
|
||||
sign=1.d0
|
||||
if (iltk) then
|
||||
sign=1.d0
|
||||
use_map1=.False.
|
||||
else
|
||||
sign=-1.d0
|
||||
use_map1=.False.
|
||||
endif
|
||||
else if (ieqk) then
|
||||
if (jltl) then
|
||||
sign=1.d0
|
||||
use_map1=.True.
|
||||
else
|
||||
sign=-1.d0
|
||||
use_map1=.True.
|
||||
endif
|
||||
else if (jeql) then
|
||||
if (iltk) then
|
||||
sign=1.d0
|
||||
use_map1=.True.
|
||||
else
|
||||
sign=-1.d0
|
||||
use_map1=.True.
|
||||
endif
|
||||
else if (iltk.eqv.ikltjl) then
|
||||
sign=1.d0
|
||||
use_map1=.False.
|
||||
else
|
||||
sign=-1.d0
|
||||
use_map1=.False.
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
|
@ -364,48 +363,33 @@ complex*16 function get_ao_two_e_integral_periodic_simple(i,j,k,l,map,map2) resu
|
|||
! Gets one AO bi-electronic integral from the AO map
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
integer(key_kind) :: idx1,idx2
|
||||
integer(key_kind) :: idx1,idx2,idx
|
||||
real(integral_kind) :: tmp_re, tmp_im
|
||||
integer(key_kind) :: idx_re,idx_im
|
||||
type(map_type), intent(inout) :: map,map2
|
||||
integer :: ii
|
||||
complex(integral_kind) :: tmp
|
||||
integer(key_kind) :: p,q,r,s,ik,jl
|
||||
logical :: ilek, jlel, iklejl
|
||||
logical :: ilek, jlel, iklejl,use_map1
|
||||
double precision :: sign
|
||||
! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
!DIR$ FORCEINLINE
|
||||
call two_e_integrals_index(i,j,k,l,idx1)
|
||||
ilek = (i.le.k)
|
||||
jlel = (j.le.l)
|
||||
idx1 = idx1*2-1
|
||||
if (ilek.eqv.jlel) then !map1
|
||||
!TODO: merge these calls using map_get_2
|
||||
call map_get(map,idx1,tmp_re)
|
||||
call map_get(map,idx1+1,tmp_im)
|
||||
if (ilek) then
|
||||
tmp = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
tmp = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
else !map2
|
||||
!TODO: merge these calls using map_get_2
|
||||
call map_get(map2,idx1,tmp_re)
|
||||
call map_get(map2,idx1+1,tmp_im)
|
||||
p = min(i,k)
|
||||
r = max(i,k)
|
||||
ik = p+shiftr(r*r-r,1)
|
||||
q = min(j,l)
|
||||
s = max(j,l)
|
||||
jl = q+shiftr(s*s-s,1)
|
||||
iklejl = (ik.le.jl)
|
||||
if (ilek.eqv.iklejl) then
|
||||
tmp = dcmplx(tmp_re,tmp_im)
|
||||
else
|
||||
tmp = dcmplx(tmp_re,-tmp_im)
|
||||
endif
|
||||
endif
|
||||
result = tmp
|
||||
PROVIDE ao_two_e_integrals_in_map
|
||||
call ao_two_e_integral_periodic_map_idx_sign(i,j,k,l,use_map1,idx,sign)
|
||||
if (use_map1) then
|
||||
call map_get(map,idx,tmp_re)
|
||||
if (sign/=0.d0) then
|
||||
call map_get(map,idx+1,tmp_im)
|
||||
tmp_im *= sign
|
||||
else
|
||||
tmp_im=0.d0
|
||||
endif
|
||||
else
|
||||
call map_get(map2,idx,tmp_re)
|
||||
call map_get(map2,idx+1,tmp_im)
|
||||
tmp_im *= sign
|
||||
endif
|
||||
tmp = dcmplx(tmp_re,tmp_im)
|
||||
result = tmp
|
||||
end
|
||||
|
||||
|
||||
|
|
@ -428,11 +412,12 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map,map2) result(resu
|
|||
! a.le.c, b.le.d, tri(a,c).le.tri(b,d)
|
||||
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min
|
||||
!DIR$ FORCEINLINE
|
||||
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
|
||||
tmp = (0.d0,0.d0)
|
||||
else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
|
||||
tmp = (0.d0,0.d0)
|
||||
else
|
||||
! if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
|
||||
! tmp = (0.d0,0.d0)
|
||||
! else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then
|
||||
! tmp = (0.d0,0.d0)
|
||||
! else
|
||||
if (.True.) then
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior(ii, k-ao_integrals_cache_min)
|
||||
ii = ior(ii, j-ao_integrals_cache_min)
|
||||
|
|
|
|||
|
|
@ -280,6 +280,35 @@ subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
|
|||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine ao_to_mo_complex(A_ao,LDA_ao,A_mo,LDA_mo)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the AO basis to the MO basis
|
||||
! where A is complex in the AO basis
|
||||
!
|
||||
! Ct.A_ao.C
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, intent(out) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(ao_num,mo_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call zgemm('N','N', ao_num, mo_num, ao_num, &
|
||||
(1.d0,0.d0), A_ao,LDA_ao, &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('C','N', mo_num, mo_num, ao_num, &
|
||||
(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
|
||||
T, ao_num, &
|
||||
(0.d0,0.d0), A_mo, size(A_mo,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
|
||||
subroutine mix_mo_jk(j,k)
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -50,6 +50,61 @@ subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
|||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_complex(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the MO basis to the AO basis
|
||||
!
|
||||
! (S.C).A_mo.(S.C)t
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), S_mo_coef_complex, size(S_mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.d0), A_ao, size(A_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
subroutine mo_to_ao_no_overlap_complex(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transform A from the MO basis to the S^-1 AO basis
|
||||
! Useful for density matrix
|
||||
END_DOC
|
||||
integer, intent(in) :: LDA_ao,LDA_mo
|
||||
complex*16, intent(in) :: A_mo(LDA_mo,mo_num)
|
||||
complex*16, intent(out) :: A_ao(LDA_ao,ao_num)
|
||||
complex*16, allocatable :: T(:,:)
|
||||
|
||||
allocate ( T(mo_num,ao_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
|
||||
call zgemm('N','C', mo_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), A_mo,size(A_mo,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), T, size(T,1))
|
||||
|
||||
call zgemm('N','N', ao_num, ao_num, mo_num, &
|
||||
(1.d0,0.d0), mo_coef_complex,size(mo_coef_complex,1), &
|
||||
T, size(T,1), &
|
||||
(0.d0,0.d0), A_ao, size(A_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -63,4 +118,17 @@ BEGIN_PROVIDER [ double precision, S_mo_coef, (ao_num, mo_num) ]
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, S_mo_coef_complex, (ao_num, mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
END_DOC
|
||||
|
||||
call zgemm('N','N',ao_num, mo_num, ao_num, (1.d0,0.d0), &
|
||||
ao_overlap_complex, size(ao_overlap_complex,1), &
|
||||
mo_coef_complex, size(mo_coef_complex,1), &
|
||||
(0.d0,0.d0), &
|
||||
S_mo_coef_complex, size(S_mo_coef_complex,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -101,18 +101,45 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_mo_alpha, (mo_num,mo_num) ]
|
|||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
|
||||
if (is_periodic) then
|
||||
print*,'error',irp_here
|
||||
stop -1
|
||||
else
|
||||
call ao_to_mo(Fock_matrix_ao_alpha,size(Fock_matrix_ao_alpha,1), &
|
||||
Fock_matrix_mo_alpha,size(Fock_matrix_mo_alpha,1))
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_alpha_complex, (mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
call ao_to_mo_complex(Fock_matrix_ao_alpha_complex,size(Fock_matrix_ao_alpha_complex,1), &
|
||||
Fock_matrix_mo_alpha_complex,size(Fock_matrix_mo_alpha_complex,1))
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_mo_beta, (mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
|
||||
if (is_periodic) then
|
||||
print*,'error',irp_here
|
||||
stop -1
|
||||
else
|
||||
call ao_to_mo(Fock_matrix_ao_beta,size(Fock_matrix_ao_beta,1), &
|
||||
Fock_matrix_mo_beta,size(Fock_matrix_mo_beta,1))
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, Fock_matrix_mo_beta_complex, (mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
call ao_to_mo_complex(Fock_matrix_ao_beta_complex,size(Fock_matrix_ao_beta_complex,1), &
|
||||
Fock_matrix_mo_beta_complex,size(Fock_matrix_mo_beta_complex,1))
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
@ -143,6 +170,33 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ complex*16, Fock_matrix_ao_complex, (ao_num, ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
if(frozen_orb_scf)then
|
||||
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
|
||||
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
|
||||
else
|
||||
if ( (elec_alpha_num == elec_beta_num).and. &
|
||||
(level_shift == 0.) ) &
|
||||
then
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
Fock_matrix_ao_complex(i,j) = Fock_matrix_ao_alpha_complex(i,j)
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
call mo_to_ao_complex(Fock_matrix_mo_complex,size(Fock_matrix_mo_complex,1), &
|
||||
Fock_matrix_ao_complex,size(Fock_matrix_ao_complex,1))
|
||||
endif
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, SCF_energy ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -153,6 +153,14 @@ provide ao_two_e_integrals_in_map
|
|||
call map_get(ao_integrals_map_2,idx_tmp+1,tmp6)
|
||||
print*,tmp3,tmp4
|
||||
print*,tmp5,tmp6
|
||||
integer*8 :: ii
|
||||
ii = l-ao_integrals_cache_min
|
||||
ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
|
||||
ii = ior( shiftl(ii,6), i-ao_integrals_cache_min)
|
||||
print*,'cache(pbc)=', ao_integrals_cache_periodic(ii)
|
||||
print*,'cache(old)=', ao_integrals_cache(ii)
|
||||
print*
|
||||
! if (use_map1) then
|
||||
! n_integrals_1 += 1
|
||||
! buffer_i_1(n_integrals_1-1)=idx_tmp
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user