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cd fix

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This commit is contained in:
Kevin Gasperich 2022-09-27 13:49:49 -05:00
parent fe9ddc4d98
commit 807a781276
4 changed files with 39 additions and 12 deletions
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36
bin/qp_convert_h5_to_ezfio
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@ -288,8 +288,8 @@ def convert_mol(filename,qph5path):
def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
import json
from scipy.linalg import block_diag
dump_fci, dump_cd = (False, False)
#dump_fci, dump_cd = (True, False)
#dump_fci, dump_cd = (False, False)
dump_fci, dump_cd = (True, False)
#dump_fci, dump_cd = (False, True)
#dump_fci2 = True
dump_fci2 = False
@ -594,14 +594,33 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
kr = QKTok2[Qi,kp]-1
for ks in range(kpt_num):
kq = QKTok2[Qi,ks]-1
# 3
#if Qneg:
# A = LQ0[kr].transpose((1,0,2)).conj()
# B = LQ0[kq]
# W = np.einsum('prn,sqn->pqrs',A,B)
#else:
# A = LQ0[kp]
# B = LQ0[ks].transpose((1,0,2)).conj()
# W = np.einsum('rpn,qsn->pqrs',A,B)
# 4
#if Qneg:
# A = LQ0[kr].transpose((1,0,2)).conj()
# B = LQ0[kq].transpose((1,0,2))
# W = np.einsum('prn,sqn->pqrs',A,B)
#else:
# A = LQ0[kp]
# B = LQ0[ks].conj()
# W = np.einsum('prn,sqn->pqrs',A,B)
# 5
if Qneg:
A = LQ0[kr].transpose((1,0,2)).conj()
B = LQ0[kq]
W = np.einsum('prn,sqn->pqrs',A,B)
B = LQ0[kq].transpose((1,0,2))
W = np.einsum('prn,qsn->pqrs',A,B)
else:
A = LQ0[kp]
B = LQ0[ks].transpose((1,0,2)).conj()
W = np.einsum('rpn,qsn->pqrs',A,B)
B = LQ0[ks].conj()
W = np.einsum('prn,qsn->pqrs',A,B)
p0 = kp*ao_num_per_kpt
r0 = kr*ao_num_per_kpt
q0 = kq*ao_num_per_kpt
@ -622,6 +641,11 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True,is_ao=True):
E1=0
E2j=0
E2k=0
print("Jij Kij")
for i in range(ao_num_tot):
for j in range(ao_num_tot):
print(f'{i:5d} {j:5d} {i:5d} {j:5d} {Wfull[i,j,i,j].real:25.15E} {Wfull[i,j,i,j].imag:25.15E}')
print(f'{i:5d} {j:5d} {j:5d} {i:5d} {Wfull[i,j,j,i].real:25.15E} {Wfull[i,j,j,i].imag:25.15E}')
for imo, iocc in enumerate(mo_occ):
if iocc:
E1 += 2*H1[imo,imo]

8
src/ao_two_e_ints/cd_ao_ints.irp.f
View File

@ -91,14 +91,14 @@ subroutine ao_map_fill_from_chol
call idx2_tri_int(kj,kl,kjkl2)
!TODO: verify the kj, kl as 4th index in expressions below
if (kpt_sparse_map(kQ) > 0) then
ints_jl = chol_ao_integrals_complex(:,:,:,kl,kpt_sparse_map(kQ))
!ints_jl = dconjg(chol_ao_integrals_complex(:,:,:,kl,kpt_sparse_map(kQ)))
!ints_jl = chol_ao_integrals_complex(:,:,:,kl,kpt_sparse_map(kQ))
ints_jl = dconjg(chol_ao_integrals_complex(:,:,:,kl,kpt_sparse_map(kQ)))
else
do i_ao=1,ao_num_per_kpt
do j_ao=1,ao_num_per_kpt
do i_cd=1,chol_num_max
ints_jl(i_ao,j_ao,i_cd) = dconjg(chol_ao_integrals_complex(j_ao,i_ao,i_cd,kj,-kpt_sparse_map(kQ)))
!ints_jl(i_ao,j_ao,i_cd) = chol_ao_integrals_complex(j_ao,i_ao,i_cd,kj,-kpt_sparse_map(kQ))
!ints_jl(i_ao,j_ao,i_cd) = dconjg(chol_ao_integrals_complex(j_ao,i_ao,i_cd,kj,-kpt_sparse_map(kQ)))
ints_jl(i_ao,j_ao,i_cd) = chol_ao_integrals_complex(j_ao,i_ao,i_cd,kj,-kpt_sparse_map(kQ))
enddo
enddo
enddo

3
src/mo_two_e_ints/cd_mo_ints.irp.f
View File

@ -160,7 +160,8 @@ subroutine mo_map_fill_from_chol_dot
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 = zdotu(chol_num(kQ),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
!integral = zdotu(chol_num(kQ),ints_jl(1,ij,il),1,ints_ik(1,ii,ik),1)
integral = zdotu(chol_num(kQ),ints_jl(1,il,ij),1,ints_ik(1,ii,ik),1)
! print*,i,k,j,l,real(integral),imag(integral)
if (cdabs(integral) < mo_integrals_threshold) then
cycle

4
src/utils_complex/dump_ao_2e_cplx.irp.f
View File

@ -15,7 +15,9 @@ subroutine run
do k=1,ao_num
do l=1,ao_num
tmp_cmplx = get_ao_two_e_integral_complex(i,j,k,l,ao_integrals_map,ao_integrals_map_2)
print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
if (cdabs(tmp_cmplx) .gt. 1E-10) then
print'(4(I4),2(E23.15))',i,j,k,l,tmp_cmplx
endif
enddo
enddo
enddo