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https://github.com/QuantumPackage/qp2.git
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scf kpts
This commit is contained in:
Kevin Gasperich
parent
a0eb1d34db
commit
d0fe9aad4f
@ -209,6 +209,18 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ]
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size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1))
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size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1))
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! Inverse of the overlap matrix
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END_DOC
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integer :: k
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do k=1,kpt_num
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call get_pseudo_inverse_complex(ao_overlap_kpts(1,1,k), &
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size(ao_overlap_kpts,1),ao_num_per_kpt,ao_num_per_kpt,S_inv_kpts(1,1,k),size(S_inv_kpts,1))
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
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BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ]
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BEGIN_DOC
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BEGIN_DOC
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@ -326,6 +338,66 @@ BEGIN_PROVIDER [ complex*16, S_half_inv_complex, (AO_num,AO_num) ]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, S_half_inv_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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BEGIN_DOC
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! :math:`X = S^{-1/2}` obtained by SVD
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END_DOC
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implicit none
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integer :: num_linear_dependencies
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integer :: LDA, LDC
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double precision, allocatable :: D(:)
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complex*16, allocatable :: U(:,:),Vt(:,:)
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integer :: info, i, j, k,kk
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double precision, parameter :: threshold_overlap_AO_eigenvalues = 1.d-6
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LDA = size(ao_overlap_kpts,1)
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LDC = size(s_half_inv_kpts,1)
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allocate( &
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U(LDC,ao_num_per_kpt), &
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Vt(LDA,ao_num_per_kpt), &
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D(ao_num_per_kpt))
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do kk=1,kpt_num
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call svd_complex( &
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ao_overlap_kpts(1,1,kk),LDA, &
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U,LDC, &
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D, &
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Vt,LDA, &
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ao_num_per_kpt,ao_num_per_kpt)
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num_linear_dependencies = 0
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do i=1,ao_num_per_kpt
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print*,D(i)
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if(abs(D(i)) <= threshold_overlap_AO_eigenvalues) then
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D(i) = 0.d0
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num_linear_dependencies += 1
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else
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ASSERT (D(i) > 0.d0)
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D(i) = 1.d0/sqrt(D(i))
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endif
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do j=1,ao_num_per_kpt
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S_half_inv_kpts(j,i,kk) = 0.d0
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enddo
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enddo
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write(*,*) 'linear dependencies, k: ',num_linear_dependencies,', ',kk
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do k=1,ao_num_per_kpt
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if(D(k) /= 0.d0) then
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do j=1,ao_num_per_kpt
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do i=1,ao_num_per_kpt
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S_half_inv_kpts(i,j,kk) = S_half_inv_kpts(i,j,kk) + U(i,k)*D(k)*Vt(k,j)
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enddo
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enddo
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ]
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BEGIN_PROVIDER [ double precision, S_half, (ao_num,ao_num) ]
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implicit none
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implicit none
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@ -395,3 +467,39 @@ BEGIN_PROVIDER [ complex*16, S_half_complex, (ao_num,ao_num) ]
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, S_half_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! :math:`S^{1/2}`
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END_DOC
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integer :: i,j,k,kk
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complex*16, allocatable :: U(:,:)
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complex*16, allocatable :: Vt(:,:)
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double precision, allocatable :: D(:)
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allocate(U(ao_num_per_kpt,ao_num_per_kpt),Vt(ao_num_per_kpt,ao_num_per_kpt),D(ao_num_per_kpt))
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do kk=1,kpt_num
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call svd_complex(ao_overlap_kpts(1,1,k),size(ao_overlap_kpts,1),U,size(U,1),D,Vt,size(Vt,1),ao_num_per_kpt,ao_num_per_kpt)
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do i=1,ao_num_per_kpt
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D(i) = dsqrt(D(i))
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do j=1,ao_num_per_kpt
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S_half_kpts(j,i,kk) = (0.d0,0.d0)
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enddo
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enddo
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do k=1,ao_num_per_kpt
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do j=1,ao_num_per_kpt
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do i=1,ao_num_per_kpt
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S_half_kpts(i,j,kk) = S_half_kpts(i,j,kk) + U(i,k)*D(k)*Vt(k,j)
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enddo
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enddo
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enddo
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enddo
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deallocate(U,Vt,D)
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END_PROVIDER
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@ -16,6 +16,15 @@ BEGIN_PROVIDER [ complex*16, mo_coef_begin_iteration_complex, (ao_num,mo_num) ]
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END_DOC
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END_DOC
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, mo_coef_begin_iteration_kpts, (ao_num_per_kpt,mo_num_per_kpt,kpt_num) ]
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implicit none
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BEGIN_DOC
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! Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
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!
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! Useful to track some orbitals
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END_DOC
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END_PROVIDER
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subroutine initialize_mo_coef_begin_iteration
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subroutine initialize_mo_coef_begin_iteration
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -23,7 +32,8 @@ subroutine initialize_mo_coef_begin_iteration
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! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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! Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
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END_DOC
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END_DOC
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if (is_complex) then
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if (is_complex) then
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mo_coef_begin_iteration_complex = mo_coef_complex
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!mo_coef_begin_iteration_complex = mo_coef_complex
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mo_coef_begin_iteration_kpts = mo_coef_kpts
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else
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else
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mo_coef_begin_iteration = mo_coef
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mo_coef_begin_iteration = mo_coef
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endif
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endif
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@ -42,37 +52,71 @@ subroutine reorder_core_orb
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integer :: i1,i2
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integer :: i1,i2
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if (is_complex) then
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if (is_complex) then
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complex*16, allocatable :: accu_c(:)
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complex*16, allocatable :: accu_c(:)
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allocate(accu(mo_num),accu_c(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
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!allocate(accu(mo_num),accu_c(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
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do i = 1, n_core_orb
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!do i = 1, n_core_orb
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iorb = list_core(i)
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! iorb = list_core(i)
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do j = 1, mo_num
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! do j = 1, mo_num
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accu(j) = 0.d0
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! accu(j) = 0.d0
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accu_c(j) = (0.d0,0.d0)
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! accu_c(j) = (0.d0,0.d0)
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iorder(j) = j
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! iorder(j) = j
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do k = 1, ao_num
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! do k = 1, ao_num
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do l = 1, ao_num
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! do l = 1, ao_num
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accu_c(j) += dconjg(mo_coef_begin_iteration_complex(k,iorb)) * &
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! accu_c(j) += dconjg(mo_coef_begin_iteration_complex(k,iorb)) * &
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mo_coef_complex(l,j) * ao_overlap_complex(k,l)
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! mo_coef_complex(l,j) * ao_overlap_complex(k,l)
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enddo
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! enddo
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enddo
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! enddo
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accu(j) = -cdabs(accu_c(j))
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! accu(j) = -cdabs(accu_c(j))
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enddo
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! enddo
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call dsort(accu,iorder,mo_num)
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! call dsort(accu,iorder,mo_num)
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index_core_orb(i) = iorder(1)
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! index_core_orb(i) = iorder(1)
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enddo
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!enddo
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complex*16 :: x_c
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!complex*16 :: x_c
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do j = 1, n_core_orb
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!do j = 1, n_core_orb
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i1 = list_core(j)
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! i1 = list_core(j)
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i2 = index_core_orb(j)
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! i2 = index_core_orb(j)
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do i=1,ao_num
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! do i=1,ao_num
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x_c = mo_coef_complex(i,i1)
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! x_c = mo_coef_complex(i,i1)
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mo_coef_complex(i,i1) = mo_coef_complex(i,i2)
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! mo_coef_complex(i,i1) = mo_coef_complex(i,i2)
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mo_coef_complex(i,i2) = x_c
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! mo_coef_complex(i,i2) = x_c
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enddo
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! enddo
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enddo
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!enddo
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!call loc_cele_routine
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!!call loc_cele_routine
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!deallocate(accu,accu_c,index_core_orb, iorder)
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allocate(accu(mo_num_per_kpt),accu_c(mo_num_per_kpt),index_core_orb(n_core_orb),iorder(mo_num_per_kpt))
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integer :: kk
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do kk=1,kpt_num
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do i = 1, n_core_orb_kpts(kk)
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iorb = list_core_kpts(i,kk)
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do j = 1, mo_num_per_kpt
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accu(j) = 0.d0
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accu_c(j) = (0.d0,0.d0)
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iorder(j) = j
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do k = 1, ao_num_per_kpt
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do l = 1, ao_num_per_kpt
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accu_c(j) += dconjg(mo_coef_begin_iteration_kpts(k,iorb,kk)) * &
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mo_coef_kpts(l,j,kk) * ao_overlap_kpts(k,l,kk)
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enddo
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enddo
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accu(j) = -cdabs(accu_c(j))
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enddo
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call dsort(accu,iorder,mo_num_per_kpt)
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index_core_orb(i) = iorder(1)
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enddo
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complex*16 :: x_c
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do j = 1, n_core_orb
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i1 = list_core_kpts(j,kk)
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i2 = index_core_orb(j)
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do i=1,ao_num_per_kpt
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x_c = mo_coef_kpts(i,i1,kk)
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mo_coef_kpts(i,i1,kk) = mo_coef_kpts(i,i2,kk)
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mo_coef_kpts(i,i2,kk) = x_c
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enddo
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enddo
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!call loc_cele_routine
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enddo
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deallocate(accu,accu_c,index_core_orb, iorder)
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deallocate(accu,accu_c,index_core_orb, iorder)
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else
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else
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allocate(accu(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
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allocate(accu(mo_num),index_core_orb(n_core_orb),iorder(mo_num))
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@ -18,7 +18,7 @@ END_PROVIDER
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BEGIN_DOC
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BEGIN_DOC
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! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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! Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
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END_DOC
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END_DOC
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integer :: i,j
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integer :: i,j,k
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hf_energy = nuclear_repulsion
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hf_energy = nuclear_repulsion
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hf_two_electron_energy = 0.d0
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hf_two_electron_energy = 0.d0
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hf_one_electron_energy = 0.d0
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hf_one_electron_energy = 0.d0
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@ -26,12 +26,14 @@ END_PROVIDER
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complex*16 :: hf_1e_tmp, hf_2e_tmp
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complex*16 :: hf_1e_tmp, hf_2e_tmp
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hf_1e_tmp = (0.d0,0.d0)
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hf_1e_tmp = (0.d0,0.d0)
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hf_2e_tmp = (0.d0,0.d0)
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hf_2e_tmp = (0.d0,0.d0)
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do j=1,ao_num
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do k=1,kpt_num
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do i=1,ao_num
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do j=1,ao_num_per_kpt
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hf_2e_tmp += 0.5d0 * ( ao_two_e_integral_alpha_complex(i,j) * scf_density_matrix_ao_alpha_complex(j,i) &
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do i=1,ao_num_per_kpt
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+ao_two_e_integral_beta_complex(i,j) * scf_density_matrix_ao_beta_complex(j,i) )
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hf_2e_tmp += 0.5d0 * ( ao_two_e_integral_alpha_kpts(i,j,k) * scf_density_matrix_ao_alpha_kpts(j,i,k) &
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hf_1e_tmp += ao_one_e_integrals_complex(i,j) * (scf_density_matrix_ao_alpha_complex(j,i) &
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+ao_two_e_integral_beta_kpts(i,j,k) * scf_density_matrix_ao_beta_kpts(j,i,k) )
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+ scf_density_matrix_ao_beta_complex (j,i) )
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hf_1e_tmp += ao_one_e_integrals_kpts(i,j,k) * (scf_density_matrix_ao_alpha_kpts(j,i,k) &
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+ scf_density_matrix_ao_beta_kpts (j,i,k) )
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enddo
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enddo
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enddo
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enddo
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enddo
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if (dabs(dimag(hf_2e_tmp)).gt.1.d-10) then
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if (dabs(dimag(hf_2e_tmp)).gt.1.d-10) then
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@ -102,7 +102,8 @@ subroutine run
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mo_label = "Orthonormalized"
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mo_label = "Orthonormalized"
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if (is_complex) then
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if (is_complex) then
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call roothaan_hall_scf_complex
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!call roothaan_hall_scf_complex
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call roothaan_hall_scf_kpts
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else
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else
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call roothaan_hall_scf
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call roothaan_hall_scf
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endif
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endif
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@ -52,11 +52,11 @@ subroutine mo_as_eigvectors_of_mo_matrix_complex(matrix,n,m,label,sign,output)
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enddo
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enddo
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write (6,'(A)') '======== ================'
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write (6,'(A)') '======== ================'
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write (6,'(A)') ''
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write (6,'(A)') ''
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write (6,'(A)') 'Fock Matrix'
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!write (6,'(A)') 'Fock Matrix'
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write (6,'(A)') '-----------'
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!write (6,'(A)') '-----------'
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do i=1,n
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!do i=1,n
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write(*,'(200(E24.15))') A(i,:)
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! write(*,'(200(E24.15))') A(i,:)
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enddo
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!enddo
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endif
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endif
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call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),R,size(R,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
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call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),R,size(R,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
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@ -302,11 +302,11 @@ subroutine mo_as_eigvectors_of_mo_matrix_kpts(matrix,n,m,nk,label,sign,output)
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enddo
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enddo
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write (6,'(A)') '======== ================'
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write (6,'(A)') '======== ================'
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write (6,'(A)') ''
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write (6,'(A)') ''
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write (6,'(A)') 'Fock Matrix'
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!write (6,'(A)') 'Fock Matrix'
|
||||||
write (6,'(A)') '-----------'
|
!write (6,'(A)') '-----------'
|
||||||
do i=1,n
|
!do i=1,n
|
||||||
write(*,'(200(E24.15))') A(i,:)
|
! write(*,'(200(E24.15))') A(i,:)
|
||||||
enddo
|
!enddo
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call zgemm('N','N',ao_num_per_kpt,m,m,(1.d0,0.d0), &
|
call zgemm('N','N',ao_num_per_kpt,m,m,(1.d0,0.d0), &
|
||||||
|
|||||||
@ -47,6 +47,18 @@ doc: Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read
|
|||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
default: None
|
default: None
|
||||||
|
|
||||||
|
[mo_integrals_overlap_kpts]
|
||||||
|
type: double precision
|
||||||
|
doc: Complex overlap integrals in |MO| basis set
|
||||||
|
size: (2,mo_basis.mo_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[io_mo_integrals_overlap]
|
||||||
|
type: Disk_access
|
||||||
|
doc: Read/Write |MO| one-electron overlap integrals from/to disk [ Write | Read | None ]
|
||||||
|
interface: ezfio,provider,ocaml
|
||||||
|
default: None
|
||||||
|
|
||||||
|
|
||||||
[mo_integrals_pseudo]
|
[mo_integrals_pseudo]
|
||||||
type: double precision
|
type: double precision
|
||||||
|
|||||||
@ -74,3 +74,57 @@ BEGIN_PROVIDER [ complex*16, mo_overlap_complex,(mo_num,mo_num) ]
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ complex*16, mo_overlap_kpts,(mo_num_per_kpt,mo_num_per_kpt,kpt_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Provider to check that the MOs are indeed orthonormal.
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,n,l,k
|
||||||
|
integer :: lmax
|
||||||
|
|
||||||
|
print *, 'Providing MO overlap integrals'
|
||||||
|
if (read_mo_integrals_overlap) then
|
||||||
|
call ezfio_get_mo_one_e_ints_mo_integrals_overlap_kpts(mo_overlap_kpts)
|
||||||
|
print *, 'MO overlap integrals read from disk'
|
||||||
|
else
|
||||||
|
print *, 'Providing MO overlap integrals from AO overlap integrals'
|
||||||
|
! call ao_to_mo_kpts( &
|
||||||
|
! ao_kinetic_integrals_kpts, &
|
||||||
|
! size(ao_kinetic_integrals_kpts,1), &
|
||||||
|
! mo_kinetic_integrals_kpts, &
|
||||||
|
! size(mo_kinetic_integrals_kpts,1) &
|
||||||
|
! )
|
||||||
|
!endif
|
||||||
|
|
||||||
|
|
||||||
|
lmax = (ao_num_per_kpt/4) * 4
|
||||||
|
!$OMP PARALLEL DO SCHEDULE(STATIC) DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i,j,n,l,k) &
|
||||||
|
!$OMP SHARED(mo_overlap_kpts,mo_coef_kpts,ao_overlap_kpts, &
|
||||||
|
!$OMP mo_num_per_kpt,ao_num_per_kpt,lmax,kpt_num)
|
||||||
|
do k=1,kpt_num
|
||||||
|
do j=1,mo_num_per_kpt
|
||||||
|
do i= 1,mo_num_per_kpt
|
||||||
|
mo_overlap_kpts(i,j,k) = (0.d0,0.d0)
|
||||||
|
do n = 1, lmax,4
|
||||||
|
do l = 1, ao_num_per_kpt
|
||||||
|
mo_overlap_kpts(i,j,k) = mo_overlap_kpts(i,j,k) + dconjg(mo_coef_kpts(l,i,k)) * &
|
||||||
|
( mo_coef_kpts(n ,j,k) * ao_overlap_kpts(l,n ,k) &
|
||||||
|
+ mo_coef_kpts(n+1,j,k) * ao_overlap_kpts(l,n+1,k) &
|
||||||
|
+ mo_coef_kpts(n+2,j,k) * ao_overlap_kpts(l,n+2,k) &
|
||||||
|
+ mo_coef_kpts(n+3,j,k) * ao_overlap_kpts(l,n+3,k) )
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do n = lmax+1, ao_num_per_kpt
|
||||||
|
do l = 1, ao_num_per_kpt
|
||||||
|
mo_overlap_kpts(i,j,k) = mo_overlap_kpts(i,j,k) + mo_coef_kpts(n,j,k) * &
|
||||||
|
dconjg(mo_coef_kpts(l,i,k)) * ao_overlap_kpts(l,n,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
endif
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|||||||
@ -1,12 +1,14 @@
|
|||||||
subroutine orthonormalize_mos
|
subroutine orthonormalize_mos
|
||||||
implicit none
|
implicit none
|
||||||
integer :: m,p,s
|
integer :: m,p,s,k
|
||||||
if (is_complex) then
|
if (is_complex) then
|
||||||
m = size(mo_coef_complex,1)
|
do k=1,kpt_num
|
||||||
p = size(mo_overlap_complex,1)
|
m = size(mo_coef_kpts,1)
|
||||||
call ortho_lowdin_complex(mo_overlap_complex,p,mo_num,mo_coef_complex,m,ao_num)
|
p = size(mo_overlap_kpts,1)
|
||||||
|
call ortho_lowdin_complex(mo_overlap_kpts(1,1,k),p,mo_num_per_kpt,mo_coef_kpts(1,1,k),m,ao_num_per_kpt)
|
||||||
|
enddo
|
||||||
mo_label = 'Orthonormalized'
|
mo_label = 'Orthonormalized'
|
||||||
SOFT_TOUCH mo_coef_complex mo_label
|
SOFT_TOUCH mo_coef_kpts mo_label
|
||||||
else
|
else
|
||||||
m = size(mo_coef,1)
|
m = size(mo_coef,1)
|
||||||
p = size(mo_overlap,1)
|
p = size(mo_overlap,1)
|
||||||
|
|||||||
@ -72,8 +72,8 @@ BEGIN_PROVIDER [ complex*16, eigenvectors_Fock_matrix_mo_kpts, (ao_num_per_kpt,m
|
|||||||
allocate (diag(mo_num_per_kpt) )
|
allocate (diag(mo_num_per_kpt) )
|
||||||
|
|
||||||
do k=1,kpt_num
|
do k=1,kpt_num
|
||||||
do j=1,mo_num
|
do j=1,mo_num_per_kpt
|
||||||
do i=1,mo_num
|
do i=1,mo_num_per_kpt
|
||||||
!F(i,j) = fock_matrix_mo_complex(i,j)
|
!F(i,j) = fock_matrix_mo_complex(i,j)
|
||||||
F(i,j) = fock_matrix_mo_kpts(i,j,k)
|
F(i,j) = fock_matrix_mo_kpts(i,j,k)
|
||||||
enddo
|
enddo
|
||||||
|
|||||||
@ -140,3 +140,155 @@ END_PROVIDER
|
|||||||
deallocate(scratch)
|
deallocate(scratch)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
!============================================!
|
||||||
|
! !
|
||||||
|
! kpts !
|
||||||
|
! !
|
||||||
|
!============================================!
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [complex*16, FPS_SPF_Matrix_AO_kpts, (AO_num_per_kpt, AO_num_per_kpt,kpt_num)]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Commutator FPS - SPF
|
||||||
|
END_DOC
|
||||||
|
complex*16, allocatable :: scratch(:,:)
|
||||||
|
integer :: k
|
||||||
|
allocate( &
|
||||||
|
scratch(ao_num_per_kpt, ao_num_per_kpt) &
|
||||||
|
)
|
||||||
|
|
||||||
|
do k=1,kpt_num
|
||||||
|
|
||||||
|
! Compute FP
|
||||||
|
|
||||||
|
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
Fock_Matrix_AO_kpts(1,1,k),Size(Fock_Matrix_AO_kpts,1), &
|
||||||
|
SCF_Density_Matrix_AO_kpts(1,1,k),Size(SCF_Density_Matrix_AO_kpts,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
scratch,Size(scratch,1))
|
||||||
|
|
||||||
|
! Compute FPS
|
||||||
|
|
||||||
|
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
scratch,Size(scratch,1), &
|
||||||
|
AO_Overlap_kpts(1,1,k),Size(AO_Overlap_kpts,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
FPS_SPF_Matrix_AO_kpts(1,1,k),Size(FPS_SPF_Matrix_AO_kpts,1))
|
||||||
|
|
||||||
|
! Compute SP
|
||||||
|
|
||||||
|
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
AO_Overlap_kpts(1,1,k),Size(AO_Overlap_kpts,1), &
|
||||||
|
SCF_Density_Matrix_AO_kpts(1,1,k),Size(SCF_Density_Matrix_AO_kpts,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
scratch,Size(scratch,1))
|
||||||
|
|
||||||
|
! Compute FPS - SPF
|
||||||
|
|
||||||
|
call zgemm('N','N',AO_num_per_kpt,AO_num_per_kpt,AO_num_per_kpt, &
|
||||||
|
(-1.d0,0.d0), &
|
||||||
|
scratch,Size(scratch,1), &
|
||||||
|
Fock_Matrix_AO_kpts(1,1,k),Size(Fock_Matrix_AO_kpts,1), &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
FPS_SPF_Matrix_AO_kpts(1,1,k),Size(FPS_SPF_Matrix_AO_kpts,1))
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [complex*16, FPS_SPF_Matrix_MO_kpts, (mo_num_per_kpt, mo_num_per_kpt,kpt_num)]
|
||||||
|
implicit none
|
||||||
|
begin_doc
|
||||||
|
! Commutator FPS - SPF in MO basis
|
||||||
|
end_doc
|
||||||
|
call ao_to_mo_kpts(FPS_SPF_Matrix_AO_kpts, size(FPS_SPF_Matrix_AO_kpts,1), &
|
||||||
|
FPS_SPF_Matrix_MO_kpts, size(FPS_SPF_Matrix_MO_kpts,1))
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, eigenvalues_fock_matrix_ao_kpts, (ao_num_per_kpt,kpt_num) ]
|
||||||
|
&BEGIN_PROVIDER [ complex*16, eigenvectors_fock_matrix_ao_kpts, (ao_num_per_kpt,ao_num_per_kpt,kpt_num) ]
|
||||||
|
!TODO: finish this provider; write provider for S_half_inv_complex
|
||||||
|
BEGIN_DOC
|
||||||
|
! Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision, allocatable :: rwork(:)
|
||||||
|
integer :: lwork,info,lrwork
|
||||||
|
complex*16, allocatable :: scratch(:,:),Xt(:,:),work(:)
|
||||||
|
integer :: i,j,k
|
||||||
|
|
||||||
|
|
||||||
|
allocate( &
|
||||||
|
scratch(ao_num_per_kpt,ao_num_per_kpt), &
|
||||||
|
Xt(ao_num_per_kpt,ao_num_per_kpt) &
|
||||||
|
)
|
||||||
|
|
||||||
|
do k=1,kpt_num
|
||||||
|
! Calculate Xt
|
||||||
|
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
do j=1,ao_num_per_kpt
|
||||||
|
! Xt(i,j) = dconjg(s_half_inv_complex(j,i,k))
|
||||||
|
Xt(i,j) = dconjg(S_half_inv_kpts(j,i,k))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Calculate Fock matrix in orthogonal basis: F' = Xt.F.X
|
||||||
|
|
||||||
|
call zgemm('N','N',ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
fock_matrix_ao_kpts(1,1,k),size(fock_matrix_ao_kpts,1), &
|
||||||
|
s_half_inv_kpts(1,1,k),size(s_half_inv_kpts,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
eigenvectors_fock_matrix_ao_kpts(1,1,k), &
|
||||||
|
size(eigenvectors_fock_matrix_ao_kpts,1))
|
||||||
|
|
||||||
|
call zgemm('N','N',ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
Xt,size(Xt,1), &
|
||||||
|
eigenvectors_fock_matrix_ao_kpts(1,1,k), &
|
||||||
|
size(eigenvectors_fock_matrix_ao_kpts,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
scratch,size(scratch,1))
|
||||||
|
|
||||||
|
! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
|
||||||
|
lrwork = 3*ao_num_per_kpt - 2
|
||||||
|
allocate(rwork(lrwork), work(1))
|
||||||
|
lwork = -1
|
||||||
|
|
||||||
|
call zheev('V','U',ao_num_per_kpt, &
|
||||||
|
scratch,size(scratch,1), &
|
||||||
|
eigenvalues_fock_matrix_ao_kpts(1,k), &
|
||||||
|
work,lwork,rwork,info)
|
||||||
|
|
||||||
|
lwork = int(work(1))
|
||||||
|
deallocate(work)
|
||||||
|
allocate(work(lwork))
|
||||||
|
|
||||||
|
call zheev('V','U',ao_num_per_kpt, &
|
||||||
|
scratch,size(scratch,1), &
|
||||||
|
eigenvalues_fock_matrix_ao_kpts(1,k), &
|
||||||
|
work,lwork,rwork,info)
|
||||||
|
|
||||||
|
if(info /= 0) then
|
||||||
|
print *, irp_here//' failed : ', info
|
||||||
|
stop 1
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate(work,rwork)
|
||||||
|
! Back-transform eigenvectors: C =X.C'
|
||||||
|
|
||||||
|
call zgemm('N','N',ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
s_half_inv_kpts(1,1,k),size(s_half_inv_kpts,1), &
|
||||||
|
scratch,size(scratch,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
eigenvectors_fock_matrix_ao_kpts(1,1,k), &
|
||||||
|
size(eigenvectors_fock_matrix_ao_kpts,1))
|
||||||
|
enddo
|
||||||
|
deallocate(scratch)
|
||||||
|
END_PROVIDER
|
||||||
|
|||||||
@ -157,15 +157,17 @@ BEGIN_PROVIDER [ double precision, SCF_energy ]
|
|||||||
END_DOC
|
END_DOC
|
||||||
SCF_energy = nuclear_repulsion
|
SCF_energy = nuclear_repulsion
|
||||||
|
|
||||||
integer :: i,j
|
integer :: i,j,k
|
||||||
if (is_complex) then
|
if (is_complex) then
|
||||||
complex*16 :: scf_e_tmp
|
complex*16 :: scf_e_tmp
|
||||||
scf_e_tmp = dcmplx(SCF_energy,0.d0)
|
scf_e_tmp = dcmplx(SCF_energy,0.d0)
|
||||||
do j=1,ao_num
|
do k=1,kpt_num
|
||||||
do i=1,ao_num
|
do j=1,ao_num_per_kpt
|
||||||
scf_e_tmp += 0.5d0 * ( &
|
do i=1,ao_num_per_kpt
|
||||||
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_alpha_complex(i,j) ) * SCF_density_matrix_ao_alpha_complex(j,i) +&
|
scf_e_tmp += 0.5d0 * ( &
|
||||||
(ao_one_e_integrals_complex(i,j) + Fock_matrix_ao_beta_complex (i,j) ) * SCF_density_matrix_ao_beta_complex (j,i) )
|
(ao_one_e_integrals_kpts(i,j,k) + Fock_matrix_ao_alpha_kpts(i,j,k) ) * SCF_density_matrix_ao_alpha_kpts(j,i,k) +&
|
||||||
|
(ao_one_e_integrals_kpts(i,j,k) + Fock_matrix_ao_beta_kpts (i,j,k) ) * SCF_density_matrix_ao_beta_kpts (j,i,k) )
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!TODO: add check for imaginary part? (should be zero)
|
!TODO: add check for imaginary part? (should be zero)
|
||||||
|
|||||||
@ -593,14 +593,14 @@ END_PROVIDER
|
|||||||
j = jj(k2)
|
j = jj(k2)
|
||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
kpt_i = (i-1)/kpt_num +1
|
kpt_i = (i-1)/ao_num_per_kpt +1
|
||||||
kpt_j = (j-1)/kpt_num +1
|
kpt_j = (j-1)/ao_num_per_kpt +1
|
||||||
kpt_k = (k-1)/kpt_num +1
|
kpt_k = (k-1)/ao_num_per_kpt +1
|
||||||
kpt_l = (l-1)/kpt_num +1
|
kpt_l = (l-1)/ao_num_per_kpt +1
|
||||||
idx_i = mod(i,kpt_num)
|
idx_i = mod(i-1,ao_num_per_kpt)+1
|
||||||
idx_j = mod(j,kpt_num)
|
idx_j = mod(j-1,ao_num_per_kpt)+1
|
||||||
idx_k = mod(k,kpt_num)
|
idx_k = mod(k-1,ao_num_per_kpt)+1
|
||||||
idx_l = mod(l,kpt_num)
|
idx_l = mod(l-1,ao_num_per_kpt)+1
|
||||||
integral = i_sign(k2)*values(k1) !for klij and lkji, take complex conjugate
|
integral = i_sign(k2)*values(k1) !for klij and lkji, take complex conjugate
|
||||||
|
|
||||||
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
|
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
|
||||||
@ -611,7 +611,7 @@ END_PROVIDER
|
|||||||
if (kpt_l.eq.kpt_j) then
|
if (kpt_l.eq.kpt_j) then
|
||||||
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
||||||
if(kpt_i.ne.kpt_k) then
|
if(kpt_i.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
||||||
@ -620,7 +620,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
if (kpt_l.eq.kpt_i) then
|
if (kpt_l.eq.kpt_i) then
|
||||||
if(kpt_j.ne.kpt_k) then
|
if(kpt_j.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
||||||
@ -636,20 +636,20 @@ END_PROVIDER
|
|||||||
j = jj(k2)
|
j = jj(k2)
|
||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
kpt_i = (i-1)/kpt_num +1
|
kpt_i = (i-1)/ao_num_per_kpt +1
|
||||||
kpt_j = (j-1)/kpt_num +1
|
kpt_j = (j-1)/ao_num_per_kpt +1
|
||||||
kpt_k = (k-1)/kpt_num +1
|
kpt_k = (k-1)/ao_num_per_kpt +1
|
||||||
kpt_l = (l-1)/kpt_num +1
|
kpt_l = (l-1)/ao_num_per_kpt +1
|
||||||
idx_i = mod(i,kpt_num)
|
idx_i = mod(i-1,ao_num_per_kpt)+1
|
||||||
idx_j = mod(j,kpt_num)
|
idx_j = mod(j-1,ao_num_per_kpt)+1
|
||||||
idx_k = mod(k,kpt_num)
|
idx_k = mod(k-1,ao_num_per_kpt)+1
|
||||||
idx_l = mod(l,kpt_num)
|
idx_l = mod(l-1,ao_num_per_kpt)+1
|
||||||
integral = values(k1)
|
integral = values(k1)
|
||||||
|
|
||||||
if (kpt_l.eq.kpt_j) then
|
if (kpt_l.eq.kpt_j) then
|
||||||
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
||||||
if(kpt_i.ne.kpt_k) then
|
if(kpt_i.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
||||||
@ -658,7 +658,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
if (kpt_l.eq.kpt_i) then
|
if (kpt_l.eq.kpt_i) then
|
||||||
if(kpt_j.ne.kpt_k) then
|
if(kpt_j.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
||||||
@ -714,14 +714,14 @@ END_PROVIDER
|
|||||||
j = jj(k2)
|
j = jj(k2)
|
||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
kpt_i = (i-1)/kpt_num +1
|
kpt_i = (i-1)/ao_num_per_kpt +1
|
||||||
kpt_j = (j-1)/kpt_num +1
|
kpt_j = (j-1)/ao_num_per_kpt +1
|
||||||
kpt_k = (k-1)/kpt_num +1
|
kpt_k = (k-1)/ao_num_per_kpt +1
|
||||||
kpt_l = (l-1)/kpt_num +1
|
kpt_l = (l-1)/ao_num_per_kpt +1
|
||||||
idx_i = mod(i,kpt_num)
|
idx_i = mod(i-1,ao_num_per_kpt)+1
|
||||||
idx_j = mod(j,kpt_num)
|
idx_j = mod(j-1,ao_num_per_kpt)+1
|
||||||
idx_k = mod(k,kpt_num)
|
idx_k = mod(k-1,ao_num_per_kpt)+1
|
||||||
idx_l = mod(l,kpt_num)
|
idx_l = mod(l-1,ao_num_per_kpt)+1
|
||||||
integral = i_sign(k2)*values(k1) ! for klij and lkji, take conjugate
|
integral = i_sign(k2)*values(k1) ! for klij and lkji, take conjugate
|
||||||
|
|
||||||
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
|
!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
|
||||||
@ -732,7 +732,7 @@ END_PROVIDER
|
|||||||
if (kpt_l.eq.kpt_j) then
|
if (kpt_l.eq.kpt_j) then
|
||||||
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
||||||
if(kpt_i.ne.kpt_k) then
|
if(kpt_i.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
||||||
@ -741,7 +741,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
if (kpt_l.eq.kpt_i) then
|
if (kpt_l.eq.kpt_i) then
|
||||||
if(kpt_j.ne.kpt_k) then
|
if(kpt_j.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
||||||
@ -757,20 +757,20 @@ END_PROVIDER
|
|||||||
j = jj(k2)
|
j = jj(k2)
|
||||||
k = kk(k2)
|
k = kk(k2)
|
||||||
l = ll(k2)
|
l = ll(k2)
|
||||||
kpt_i = (i-1)/kpt_num +1
|
kpt_i = (i-1)/ao_num_per_kpt +1
|
||||||
kpt_j = (j-1)/kpt_num +1
|
kpt_j = (j-1)/ao_num_per_kpt +1
|
||||||
kpt_k = (k-1)/kpt_num +1
|
kpt_k = (k-1)/ao_num_per_kpt +1
|
||||||
kpt_l = (l-1)/kpt_num +1
|
kpt_l = (l-1)/ao_num_per_kpt +1
|
||||||
idx_i = mod(i,kpt_num)
|
idx_i = mod(i-1,ao_num_per_kpt)+1
|
||||||
idx_j = mod(j,kpt_num)
|
idx_j = mod(j-1,ao_num_per_kpt)+1
|
||||||
idx_k = mod(k,kpt_num)
|
idx_k = mod(k-1,ao_num_per_kpt)+1
|
||||||
idx_l = mod(l,kpt_num)
|
idx_l = mod(l-1,ao_num_per_kpt)+1
|
||||||
integral = values(k1)
|
integral = values(k1)
|
||||||
|
|
||||||
if (kpt_l.eq.kpt_j) then
|
if (kpt_l.eq.kpt_j) then
|
||||||
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
c0 = (scf_density_matrix_ao_alpha_kpts(idx_l,idx_j,kpt_j)+scf_density_matrix_ao_beta_kpts(idx_l,idx_j,kpt_j))*integral
|
||||||
if(kpt_i.ne.kpt_k) then
|
if(kpt_i.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
ao_two_e_integral_alpha_tmp(idx_i,idx_k,kpt_i) += c0
|
||||||
@ -779,7 +779,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
if (kpt_l.eq.kpt_i) then
|
if (kpt_l.eq.kpt_i) then
|
||||||
if(kpt_j.ne.kpt_k) then
|
if(kpt_j.ne.kpt_k) then
|
||||||
print*,'problem in ',irp_here
|
print*,'problem in ',irp_here,' ikjl: ',kpt_i,kpt_k,kpt_j,kpt_l
|
||||||
stop 1
|
stop 1
|
||||||
endif
|
endif
|
||||||
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
ao_two_e_integral_alpha_tmp(idx_i,idx_l,kpt_i) -= SCF_density_matrix_ao_alpha_kpts(idx_k,idx_j,kpt_j) * integral
|
||||||
|
|||||||
@ -319,3 +319,337 @@ END_DOC
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
!============================================!
|
||||||
|
! !
|
||||||
|
! kpts !
|
||||||
|
! !
|
||||||
|
!============================================!
|
||||||
|
|
||||||
|
subroutine Roothaan_Hall_SCF_kpts
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Roothaan-Hall algorithm for SCF Hartree-Fock calculation
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
double precision :: energy_SCF,energy_SCF_previous,Delta_energy_SCF
|
||||||
|
double precision :: max_error_DIIS,max_error_DIIS_alpha,max_error_DIIS_beta
|
||||||
|
complex*16, allocatable :: Fock_matrix_DIIS(:,:,:,:),error_matrix_DIIS(:,:,:,:)
|
||||||
|
|
||||||
|
integer :: iteration_SCF,dim_DIIS,index_dim_DIIS
|
||||||
|
|
||||||
|
integer :: i,j,k,kk
|
||||||
|
logical, external :: qp_stop
|
||||||
|
complex*16, allocatable :: mo_coef_save(:,:,:)
|
||||||
|
|
||||||
|
PROVIDE ao_md5 mo_occ level_shift
|
||||||
|
|
||||||
|
allocate(mo_coef_save(ao_num_per_kpt,mo_num_per_kpt,kpt_num), &
|
||||||
|
Fock_matrix_DIIS (ao_num_per_kpt,ao_num_per_kpt,max_dim_DIIS,kpt_num), &
|
||||||
|
error_matrix_DIIS(ao_num_per_kpt,ao_num_per_kpt,max_dim_DIIS,kpt_num) &
|
||||||
|
)
|
||||||
|
!todo: add kpt_num dim to diis mats? (3 or 4)
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
print*,'Energy of the guess = ',scf_energy
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
' N ', 'Energy ', 'Energy diff ', 'DIIS error ', 'Level shift '
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
|
||||||
|
! Initialize energies and density matrices
|
||||||
|
energy_SCF_previous = SCF_energy
|
||||||
|
Delta_energy_SCF = 1.d0
|
||||||
|
iteration_SCF = 0
|
||||||
|
dim_DIIS = 0
|
||||||
|
max_error_DIIS = 1.d0
|
||||||
|
|
||||||
|
|
||||||
|
!
|
||||||
|
! Start of main SCF loop
|
||||||
|
!
|
||||||
|
!PROVIDE fps_spf_matrix_ao_complex fock_matrix_ao_complex
|
||||||
|
PROVIDE fps_spf_matrix_ao_kpts fock_matrix_ao_kpts
|
||||||
|
|
||||||
|
do while ( &
|
||||||
|
( (max_error_DIIS > threshold_DIIS_nonzero) .or. &
|
||||||
|
(dabs(Delta_energy_SCF) > thresh_SCF) &
|
||||||
|
) .and. (iteration_SCF < n_it_SCF_max) )
|
||||||
|
|
||||||
|
! Increment cycle number
|
||||||
|
|
||||||
|
iteration_SCF += 1
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
|
||||||
|
! Current size of the DIIS space
|
||||||
|
|
||||||
|
dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
|
||||||
|
|
||||||
|
if (scf_algorithm == 'DIIS') then
|
||||||
|
|
||||||
|
do kk=1,kpt_num
|
||||||
|
! Store Fock and error matrices at each iteration
|
||||||
|
do j=1,ao_num_per_kpt
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
index_dim_DIIS = mod(dim_DIIS-1,max_dim_DIIS)+1
|
||||||
|
Fock_matrix_DIIS (i,j,index_dim_DIIS,kk) = fock_matrix_ao_kpts(i,j,kk)
|
||||||
|
error_matrix_DIIS(i,j,index_dim_DIIS,kk) = fps_spf_matrix_ao_kpts(i,j,kk)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Compute the extrapolated Fock matrix
|
||||||
|
|
||||||
|
call extrapolate_fock_matrix_kpts( &
|
||||||
|
error_matrix_DIIS(1,1,1,kk),Fock_matrix_DIIS(1,1,1,kk), &
|
||||||
|
Fock_matrix_AO_kpts(1,1,kk),size(Fock_matrix_AO_kpts,1), &
|
||||||
|
iteration_SCF,dim_DIIS &
|
||||||
|
)
|
||||||
|
enddo
|
||||||
|
Fock_matrix_AO_alpha_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
Fock_matrix_AO_beta_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
TOUCH Fock_matrix_AO_alpha_kpts Fock_matrix_AO_beta_kpts
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
mo_coef_kpts = eigenvectors_fock_matrix_mo_kpts
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call reorder_core_orb
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
|
||||||
|
TOUCH mo_coef_kpts
|
||||||
|
|
||||||
|
! Calculate error vectors
|
||||||
|
|
||||||
|
max_error_DIIS = maxval(cdabs(FPS_SPF_Matrix_MO_kpts))
|
||||||
|
|
||||||
|
! SCF energy
|
||||||
|
! call print_debug_scf_complex
|
||||||
|
energy_SCF = scf_energy
|
||||||
|
Delta_Energy_SCF = energy_SCF - energy_SCF_previous
|
||||||
|
if ( (SCF_algorithm == 'DIIS').and.(Delta_Energy_SCF > 0.d0) ) then
|
||||||
|
do kk=1,kpt_num
|
||||||
|
Fock_matrix_AO_kpts(1:ao_num_per_kpt,1:ao_num_per_kpt,kk) = &
|
||||||
|
Fock_matrix_DIIS (1:ao_num_per_kpt,1:ao_num_per_kpt,index_dim_DIIS,kk)
|
||||||
|
enddo
|
||||||
|
Fock_matrix_AO_alpha_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
Fock_matrix_AO_beta_kpts = Fock_matrix_AO_kpts*0.5d0
|
||||||
|
TOUCH Fock_matrix_AO_alpha_kpts Fock_matrix_AO_beta_kpts
|
||||||
|
endif
|
||||||
|
|
||||||
|
double precision :: level_shift_save
|
||||||
|
level_shift_save = level_shift
|
||||||
|
mo_coef_save(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num)
|
||||||
|
do while (Delta_energy_SCF > 0.d0)
|
||||||
|
mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = mo_coef_save
|
||||||
|
if (level_shift <= .1d0) then
|
||||||
|
level_shift = 1.d0
|
||||||
|
else
|
||||||
|
level_shift = level_shift * 3.0d0
|
||||||
|
endif
|
||||||
|
TOUCH mo_coef_kpts level_shift
|
||||||
|
mo_coef_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num) = &
|
||||||
|
eigenvectors_fock_matrix_mo_kpts(1:ao_num_per_kpt,1:mo_num_per_kpt,1:kpt_num)
|
||||||
|
if(frozen_orb_scf)then
|
||||||
|
call reorder_core_orb
|
||||||
|
call initialize_mo_coef_begin_iteration
|
||||||
|
endif
|
||||||
|
TOUCH mo_coef_kpts
|
||||||
|
Delta_Energy_SCF = SCF_energy - energy_SCF_previous
|
||||||
|
energy_SCF = SCF_energy
|
||||||
|
if (level_shift-level_shift_save > 40.d0) then
|
||||||
|
level_shift = level_shift_save * 4.d0
|
||||||
|
SOFT_TOUCH level_shift
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
dim_DIIS=0
|
||||||
|
enddo
|
||||||
|
level_shift = level_shift * 0.5d0
|
||||||
|
SOFT_TOUCH level_shift
|
||||||
|
energy_SCF_previous = energy_SCF
|
||||||
|
|
||||||
|
! Print results at the end of each iteration
|
||||||
|
|
||||||
|
write(6,'(I4, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, F16.10, 1X, I3)') &
|
||||||
|
iteration_SCF, energy_scf, Delta_energy_SCF, max_error_DIIS, level_shift, dim_DIIS
|
||||||
|
|
||||||
|
if (Delta_energy_SCF < 0.d0) then
|
||||||
|
call save_mos
|
||||||
|
endif
|
||||||
|
if (qp_stop()) exit
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
if (iteration_SCF < n_it_SCF_max) then
|
||||||
|
mo_label = "Canonical"
|
||||||
|
endif
|
||||||
|
!
|
||||||
|
! End of Main SCF loop
|
||||||
|
!
|
||||||
|
|
||||||
|
write(6,'(A4, 1X, A16, 1X, A16, 1X, A16, 1X, A16)') &
|
||||||
|
'====','================','================','================','================'
|
||||||
|
write(6,*)
|
||||||
|
|
||||||
|
if(.not.frozen_orb_scf)then
|
||||||
|
call mo_as_eigvectors_of_mo_matrix_kpts(Fock_matrix_mo_kpts,size(Fock_matrix_mo_kpts,1),size(Fock_matrix_mo_kpts,2),size(Fock_matrix_mo_kpts,3),mo_label,1,.true.)
|
||||||
|
call save_mos
|
||||||
|
endif
|
||||||
|
|
||||||
|
call write_double(6, Energy_SCF, 'SCF energy')
|
||||||
|
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine extrapolate_Fock_matrix_kpts( &
|
||||||
|
error_matrix_DIIS,Fock_matrix_DIIS, &
|
||||||
|
Fock_matrix_AO_,size_Fock_matrix_AO, &
|
||||||
|
iteration_SCF,dim_DIIS &
|
||||||
|
)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! Compute the extrapolated Fock matrix using the DIIS procedure
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
complex*16,intent(in) :: Fock_matrix_DIIS(ao_num_per_kpt,ao_num_per_kpt,*),error_matrix_DIIS(ao_num_per_kpt,ao_num_per_kpt,*)
|
||||||
|
integer,intent(in) :: iteration_SCF, size_Fock_matrix_AO
|
||||||
|
complex*16,intent(inout):: Fock_matrix_AO_(size_Fock_matrix_AO,ao_num_per_kpt)
|
||||||
|
integer,intent(inout) :: dim_DIIS
|
||||||
|
|
||||||
|
double precision,allocatable :: B_matrix_DIIS(:,:),X_vector_DIIS(:)
|
||||||
|
double precision,allocatable :: C_vector_DIIS(:)
|
||||||
|
double precision :: accum_im, thr_im
|
||||||
|
complex*16,allocatable :: scratch(:,:)
|
||||||
|
integer :: i,j,k,i_DIIS,j_DIIS
|
||||||
|
thr_im = 1.0d-10
|
||||||
|
allocate( &
|
||||||
|
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), &
|
||||||
|
X_vector_DIIS(dim_DIIS+1), &
|
||||||
|
C_vector_DIIS(dim_DIIS+1), &
|
||||||
|
scratch(ao_num,ao_num) &
|
||||||
|
)
|
||||||
|
|
||||||
|
! Compute the matrices B and X
|
||||||
|
do j=1,dim_DIIS
|
||||||
|
do i=1,dim_DIIS
|
||||||
|
|
||||||
|
j_DIIS = mod(iteration_SCF-j,max_dim_DIIS)+1
|
||||||
|
i_DIIS = mod(iteration_SCF-i,max_dim_DIIS)+1
|
||||||
|
|
||||||
|
! Compute product of two errors vectors
|
||||||
|
|
||||||
|
call zgemm('N','N',ao_num_per_kpt,ao_num_per_kpt,ao_num_per_kpt, &
|
||||||
|
(1.d0,0.d0), &
|
||||||
|
error_matrix_DIIS(1,1,i_DIIS),size(error_matrix_DIIS,1), &
|
||||||
|
error_matrix_DIIS(1,1,j_DIIS),size(error_matrix_DIIS,1), &
|
||||||
|
(0.d0,0.d0), &
|
||||||
|
scratch,size(scratch,1))
|
||||||
|
|
||||||
|
! Compute Trace
|
||||||
|
|
||||||
|
B_matrix_DIIS(i,j) = 0.d0
|
||||||
|
accum_im = 0.d0
|
||||||
|
do k=1,ao_num_per_kpt
|
||||||
|
B_matrix_DIIS(i,j) = B_matrix_DIIS(i,j) + dble(scratch(k,k))
|
||||||
|
accum_im = accum_im + dimag(scratch(k,k))
|
||||||
|
enddo
|
||||||
|
if (dabs(accum_im) .gt. thr_im) then
|
||||||
|
!stop 'problem with imaginary parts in DIIS B_matrix?'
|
||||||
|
print*, 'problem with imaginary parts in DIIS B_matrix?',accum_im
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
deallocate(scratch)
|
||||||
|
! Pad B matrix and build the X matrix
|
||||||
|
|
||||||
|
do i=1,dim_DIIS
|
||||||
|
B_matrix_DIIS(i,dim_DIIS+1) = -1.d0
|
||||||
|
B_matrix_DIIS(dim_DIIS+1,i) = -1.d0
|
||||||
|
C_vector_DIIS(i) = 0.d0
|
||||||
|
enddo
|
||||||
|
B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0
|
||||||
|
C_vector_DIIS(dim_DIIS+1) = -1.d0
|
||||||
|
|
||||||
|
! Solve the linear system C = B.X
|
||||||
|
|
||||||
|
integer :: info
|
||||||
|
integer,allocatable :: ipiv(:)
|
||||||
|
|
||||||
|
allocate( &
|
||||||
|
ipiv(dim_DIIS+1) &
|
||||||
|
)
|
||||||
|
|
||||||
|
double precision, allocatable :: AF(:,:),scratch_d1(:)
|
||||||
|
allocate (AF(dim_DIIS+1,dim_DIIS+1),scratch_d1(1))
|
||||||
|
double precision :: rcond, ferr, berr
|
||||||
|
integer :: iwork(dim_DIIS+1), lwork
|
||||||
|
|
||||||
|
call dsysvx('N','U',dim_DIIS+1,1, &
|
||||||
|
B_matrix_DIIS,size(B_matrix_DIIS,1), &
|
||||||
|
AF, size(AF,1), &
|
||||||
|
ipiv, &
|
||||||
|
C_vector_DIIS,size(C_vector_DIIS,1), &
|
||||||
|
X_vector_DIIS,size(X_vector_DIIS,1), &
|
||||||
|
rcond, &
|
||||||
|
ferr, &
|
||||||
|
berr, &
|
||||||
|
scratch_d1,-1, &
|
||||||
|
iwork, &
|
||||||
|
info &
|
||||||
|
)
|
||||||
|
lwork = int(scratch_d1(1))
|
||||||
|
deallocate(scratch_d1)
|
||||||
|
allocate(scratch_d1(lwork))
|
||||||
|
|
||||||
|
call dsysvx('N','U',dim_DIIS+1,1, &
|
||||||
|
B_matrix_DIIS,size(B_matrix_DIIS,1), &
|
||||||
|
AF, size(AF,1), &
|
||||||
|
ipiv, &
|
||||||
|
C_vector_DIIS,size(C_vector_DIIS,1), &
|
||||||
|
X_vector_DIIS,size(X_vector_DIIS,1), &
|
||||||
|
rcond, &
|
||||||
|
ferr, &
|
||||||
|
berr, &
|
||||||
|
scratch_d1,size(scratch_d1), &
|
||||||
|
iwork, &
|
||||||
|
info &
|
||||||
|
)
|
||||||
|
deallocate(scratch_d1,ipiv)
|
||||||
|
|
||||||
|
if(info < 0) then
|
||||||
|
stop 'bug in DIIS'
|
||||||
|
endif
|
||||||
|
|
||||||
|
if (rcond > 1.d-12) then
|
||||||
|
|
||||||
|
! Compute extrapolated Fock matrix
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num_per_kpt > 200)
|
||||||
|
do j=1,ao_num_per_kpt
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
Fock_matrix_AO_(i,j) = (0.d0,0.d0)
|
||||||
|
enddo
|
||||||
|
do k=1,dim_DIIS
|
||||||
|
do i=1,ao_num_per_kpt
|
||||||
|
Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + &
|
||||||
|
X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
else
|
||||||
|
dim_DIIS = 0
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|||||||
@ -690,7 +690,7 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
|
qph5.create_dataset('mo_basis/mo_coef_kpts_real',data=mo_k.real)
|
||||||
qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
|
qph5.create_dataset('mo_basis/mo_coef_kpts_imag',data=mo_k.imag)
|
||||||
qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
|
qph5.create_dataset('mo_basis/mo_coef_complex',data=mo_coef_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nao,2)))
|
||||||
qph5.create_dataset('mo_basis/mo_coef_complex_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
|
qph5.create_dataset('mo_basis/mo_coef_kpts',data=mo_coef_f.view(dtype=np.float64).reshape((Nk,nmo,nao,2)))
|
||||||
|
|
||||||
print_kpts_unblocked(mo_k,'C.qp',mo_coef_threshold)
|
print_kpts_unblocked(mo_k,'C.qp',mo_coef_threshold)
|
||||||
|
|
||||||
@ -729,6 +729,9 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic',data=kin_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic',data=kin_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
||||||
qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap',data=ovlp_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap',data=ovlp_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
||||||
qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e', data=ne_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e', data=ne_ao_blocked_f.view(dtype=np.float64).reshape((Nk*nao,Nk*nao,2)))
|
||||||
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_kinetic_kpts',data=kin_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
|
||||||
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_overlap_kpts',data=ovlp_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
|
||||||
|
qph5.create_dataset('ao_one_e_ints/ao_integrals_n_e_kpts', data=ne_ao_f.view(dtype=np.float64).reshape((Nk,nao,nao,2)))
|
||||||
|
|
||||||
for fname,ints in zip(('S.qp','V.qp','T.qp'),
|
for fname,ints in zip(('S.qp','V.qp','T.qp'),
|
||||||
(ovlp_ao, ne_ao, kin_ao)):
|
(ovlp_ao, ne_ao, kin_ao)):
|
||||||
@ -757,9 +760,14 @@ def pyscf2QP2(cell,mf, kpts, kmesh=None, cas_idx=None, int_threshold = 1E-8,
|
|||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_imag',data=ovlp_mo_blocked.imag)
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_imag',data=ovlp_mo_blocked.imag)
|
||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_real', data=ne_mo_blocked.real)
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_real', data=ne_mo_blocked.real)
|
||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_imag', data=ne_mo_blocked.imag)
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_imag', data=ne_mo_blocked.imag)
|
||||||
|
|
||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic',data=kin_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic',data=kin_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap',data=ovlp_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap',data=ovlp_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
||||||
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e', data=ne_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e', data=ne_mo_blocked_f.view(dtype=np.float64).reshape((Nk*nmo,Nk*nmo,2)))
|
||||||
|
|
||||||
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_kinetic_kpts',data=kin_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
|
||||||
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_overlap_kpts',data=ovlp_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
|
||||||
|
qph5.create_dataset('mo_one_e_ints/mo_integrals_n_e_kpts', data=ne_mo_f.view(dtype=np.float64).reshape((Nk,nmo,nmo,2)))
|
||||||
for fname,ints in zip(('S.mo.qp','V.mo.qp','T.mo.qp'),
|
for fname,ints in zip(('S.mo.qp','V.mo.qp','T.mo.qp'),
|
||||||
(ovlp_mo, ne_mo, kin_mo)):
|
(ovlp_mo, ne_mo, kin_mo)):
|
||||||
print_kpts_unblocked_upper(ints,fname,thresh_mono)
|
print_kpts_unblocked_upper(ints,fname,thresh_mono)
|
||||||
|
|||||||
@ -4,198 +4,389 @@ import h5py
|
|||||||
|
|
||||||
import sys
|
import sys
|
||||||
import numpy as np
|
import numpy as np
|
||||||
filename = sys.argv[1]
|
fname = sys.argv[1]
|
||||||
qph5path = sys.argv[2]
|
qph5name = sys.argv[2]
|
||||||
|
|
||||||
ezfio.set_file(filename)
|
|
||||||
#qph5=h5py.File(qph5path,'r')
|
#qph5=h5py.File(qph5path,'r')
|
||||||
|
|
||||||
|
def convert_kpts(filename,qph5path):
|
||||||
ezfio.set_nuclei_is_complex(True)
|
ezfio.set_file(filename)
|
||||||
|
ezfio.set_nuclei_is_complex(True)
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
|
||||||
kpt_num = qph5['nuclei'].attrs['kpt_num']
|
|
||||||
nucl_num = qph5['nuclei'].attrs['nucl_num']
|
|
||||||
ao_num = qph5['ao_basis'].attrs['ao_num']
|
|
||||||
mo_num = qph5['mo_basis'].attrs['mo_num']
|
|
||||||
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
|
|
||||||
elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
|
|
||||||
|
|
||||||
ezfio.set_nuclei_kpt_num(kpt_num)
|
|
||||||
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
|
|
||||||
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
|
|
||||||
|
|
||||||
# don't multiply nuclei by kpt_num
|
|
||||||
# work in k-space, not in equivalent supercell
|
|
||||||
nucl_num_per_kpt = nucl_num
|
|
||||||
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
|
||||||
|
|
||||||
# these are totals (kpt_num * num_per_kpt)
|
|
||||||
# need to change if we want to truncate orbital space within pyscf
|
|
||||||
ezfio.set_ao_basis_ao_num(ao_num)
|
|
||||||
ezfio.set_mo_basis_mo_num(mo_num)
|
|
||||||
ezfio.electrons_elec_alpha_num = elec_alpha_num
|
|
||||||
ezfio.electrons_elec_beta_num = elec_beta_num
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
##ao_num = mo_num
|
|
||||||
##Important !
|
|
||||||
#import math
|
|
||||||
#nelec_per_kpt = num_elec // n_kpts
|
|
||||||
#nelec_alpha_per_kpt = int(math.ceil(nelec_per_kpt / 2.))
|
|
||||||
#nelec_beta_per_kpt = int(math.floor(nelec_per_kpt / 2.))
|
|
||||||
#
|
|
||||||
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
|
|
||||||
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
|
|
||||||
|
|
||||||
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
|
||||||
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
|
||||||
|
|
||||||
#ezfio.set_utils_num_kpts(n_kpts)
|
|
||||||
#ezfio.set_integrals_bielec_df_num(n_aux)
|
|
||||||
|
|
||||||
#(old)Important
|
|
||||||
#ezfio.set_nuclei_nucl_num(nucl_num)
|
|
||||||
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
|
||||||
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
|
||||||
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
|
||||||
|
|
||||||
|
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
|
||||||
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
|
|
||||||
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
|
|
||||||
nucl_label=qph5['nuclei/nucl_label'][()].tolist()
|
|
||||||
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
|
|
||||||
|
|
||||||
ezfio.set_nuclei_nucl_charge(nucl_charge)
|
|
||||||
ezfio.set_nuclei_nucl_coord(nucl_coord)
|
|
||||||
ezfio.set_nuclei_nucl_label(nucl_label)
|
|
||||||
|
|
||||||
ezfio.set_nuclei_io_nuclear_repulsion('Read')
|
|
||||||
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
|
||||||
|
|
||||||
|
|
||||||
##########################################
|
|
||||||
# #
|
|
||||||
# Basis #
|
|
||||||
# #
|
|
||||||
##########################################
|
|
||||||
|
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
|
||||||
ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
|
|
||||||
ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
|
|
||||||
|
|
||||||
|
|
||||||
#Just need one (can clean this up later)
|
|
||||||
ao_prim_num_max = 5
|
|
||||||
|
|
||||||
d = [ [0] *ao_prim_num_max]*ao_num
|
|
||||||
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
|
|
||||||
ezfio.set_ao_basis_ao_power(d)
|
|
||||||
ezfio.set_ao_basis_ao_coef(d)
|
|
||||||
ezfio.set_ao_basis_ao_expo(d)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
##########################################
|
|
||||||
# #
|
|
||||||
# MO Coef #
|
|
||||||
# #
|
|
||||||
##########################################
|
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
kpt_num = qph5['nuclei'].attrs['kpt_num']
|
||||||
mo_coef_reim = qph5['mo_basis/mo_coef_complex'][()].tolist()
|
nucl_num = qph5['nuclei'].attrs['nucl_num']
|
||||||
ezfio.set_mo_basis_mo_coef_complex(mo_coef_reim)
|
ao_num = qph5['ao_basis'].attrs['ao_num']
|
||||||
#maybe fix qp so we don't need this?
|
mo_num = qph5['mo_basis'].attrs['mo_num']
|
||||||
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
|
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
|
||||||
|
elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
|
||||||
|
|
||||||
##########################################
|
|
||||||
# #
|
|
||||||
# Integrals Mono #
|
|
||||||
# #
|
|
||||||
##########################################
|
|
||||||
|
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
ezfio.set_nuclei_kpt_num(kpt_num)
|
||||||
if 'ao_one_e_ints' in qph5.keys():
|
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
|
||||||
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic'][()].tolist()
|
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
|
||||||
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap'][()].tolist()
|
|
||||||
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e'][()].tolist()
|
# don't multiply nuclei by kpt_num
|
||||||
|
# work in k-space, not in equivalent supercell
|
||||||
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_complex(kin_ao_reim)
|
nucl_num_per_kpt = nucl_num
|
||||||
ezfio.set_ao_one_e_ints_ao_integrals_overlap_complex(ovlp_ao_reim)
|
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||||
ezfio.set_ao_one_e_ints_ao_integrals_n_e_complex(ne_ao_reim)
|
|
||||||
|
# these are totals (kpt_num * num_per_kpt)
|
||||||
|
# need to change if we want to truncate orbital space within pyscf
|
||||||
|
ezfio.set_ao_basis_ao_num(ao_num)
|
||||||
|
ezfio.set_mo_basis_mo_num(mo_num)
|
||||||
|
ezfio.electrons_elec_alpha_num = elec_alpha_num
|
||||||
|
ezfio.electrons_elec_beta_num = elec_beta_num
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##ao_num = mo_num
|
||||||
|
##Important !
|
||||||
|
#import math
|
||||||
|
#nelec_per_kpt = num_elec // n_kpts
|
||||||
|
#nelec_alpha_per_kpt = int(math.ceil(nelec_per_kpt / 2.))
|
||||||
|
#nelec_beta_per_kpt = int(math.floor(nelec_per_kpt / 2.))
|
||||||
|
#
|
||||||
|
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
|
||||||
|
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
|
||||||
|
|
||||||
|
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
||||||
|
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
||||||
|
|
||||||
|
#ezfio.set_utils_num_kpts(n_kpts)
|
||||||
|
#ezfio.set_integrals_bielec_df_num(n_aux)
|
||||||
|
|
||||||
|
#(old)Important
|
||||||
|
#ezfio.set_nuclei_nucl_num(nucl_num)
|
||||||
|
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||||
|
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||||
|
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||||
|
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
|
||||||
|
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
|
||||||
|
nucl_label=qph5['nuclei/nucl_label'][()].tolist()
|
||||||
|
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
|
||||||
|
|
||||||
|
ezfio.set_nuclei_nucl_charge(nucl_charge)
|
||||||
|
ezfio.set_nuclei_nucl_coord(nucl_coord)
|
||||||
|
ezfio.set_nuclei_nucl_label(nucl_label)
|
||||||
|
|
||||||
|
ezfio.set_nuclei_io_nuclear_repulsion('Read')
|
||||||
|
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
|
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# Basis #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
|
||||||
|
ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
|
||||||
|
|
||||||
|
|
||||||
|
#Just need one (can clean this up later)
|
||||||
|
ao_prim_num_max = 5
|
||||||
|
|
||||||
|
d = [ [0] *ao_prim_num_max]*ao_num
|
||||||
|
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
|
||||||
|
ezfio.set_ao_basis_ao_power(d)
|
||||||
|
ezfio.set_ao_basis_ao_coef(d)
|
||||||
|
ezfio.set_ao_basis_ao_expo(d)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# MO Coef #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
|
||||||
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
|
||||||
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
|
||||||
|
|
||||||
|
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
if 'mo_one_e_ints' in qph5.keys():
|
mo_coef_kpts = qph5['mo_basis/mo_coef_kpts'][()].tolist()
|
||||||
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic'][()].tolist()
|
mo_coef_cplx = qph5['mo_basis/mo_coef_complex'][()].tolist()
|
||||||
#ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist()
|
ezfio.set_mo_basis_mo_coef_kpts(mo_coef_kpts)
|
||||||
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e'][()].tolist()
|
ezfio.set_mo_basis_mo_coef_complex(mo_coef_cplx)
|
||||||
|
#maybe fix qp so we don't need this?
|
||||||
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
|
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
|
||||||
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
|
|
||||||
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
|
||||||
ezfio.set_mo_one_e_ints_mo_integrals_e_n_complex(ne_mo_reim)
|
##########################################
|
||||||
|
# #
|
||||||
|
# Integrals Mono #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
#ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
|
if 'ao_one_e_ints' in qph5.keys():
|
||||||
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic_kpts'][()].tolist()
|
||||||
ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read')
|
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap_kpts'][()].tolist()
|
||||||
|
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e_kpts'][()].tolist()
|
||||||
##########################################
|
|
||||||
# #
|
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_kpts(kin_ao_reim)
|
||||||
# k-points #
|
ezfio.set_ao_one_e_ints_ao_integrals_overlap_kpts(ovlp_ao_reim)
|
||||||
# #
|
ezfio.set_ao_one_e_ints_ao_integrals_n_e_kpts(ne_ao_reim)
|
||||||
##########################################
|
|
||||||
|
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
||||||
kconserv = qph5['nuclei/kconserv'][()].tolist()
|
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
||||||
|
|
||||||
ezfio.set_nuclei_kconserv(kconserv)
|
|
||||||
ezfio.set_nuclei_io_kconserv('Read')
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
if 'mo_one_e_ints' in qph5.keys():
|
||||||
##########################################
|
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic_kpts'][()].tolist()
|
||||||
# #
|
ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist()
|
||||||
# Integrals Bi #
|
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e_kpts'][()].tolist()
|
||||||
# #
|
|
||||||
##########################################
|
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_kpts(kin_mo_reim)
|
||||||
|
ezfio.set_mo_one_e_ints_mo_integrals_overlap_kpts(ovlp_mo_reim)
|
||||||
# should this be in ao_basis? ao_two_e_ints?
|
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
||||||
with h5py.File(qph5path,'r') as qph5:
|
ezfio.set_mo_one_e_ints_mo_integrals_e_n_kpts(ne_mo_reim)
|
||||||
if 'ao_two_e_ints' in qph5.keys():
|
|
||||||
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
|
||||||
ezfio.set_ao_two_e_ints_df_num(df_num)
|
ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
|
||||||
if 'df_ao_integrals' in qph5['ao_two_e_ints'].keys():
|
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||||
# dfao_re0=qph5['ao_two_e_ints/df_ao_integrals_real'][()].transpose((3,2,1,0))
|
ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read')
|
||||||
# dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0))
|
|
||||||
# dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
|
##########################################
|
||||||
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
|
# #
|
||||||
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
|
# k-points #
|
||||||
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
|
# #
|
||||||
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
|
##########################################
|
||||||
|
|
||||||
if 'mo_two_e_ints' in qph5.keys():
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
kconserv = qph5['nuclei/kconserv'][()].tolist()
|
||||||
ezfio.set_ao_two_e_ints_df_num(df_num)
|
|
||||||
# dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
|
ezfio.set_nuclei_kconserv(kconserv)
|
||||||
# dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
|
ezfio.set_nuclei_io_kconserv('Read')
|
||||||
# dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
|
|
||||||
# ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_cmplx0)
|
##########################################
|
||||||
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
|
# #
|
||||||
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
|
# Integrals Bi #
|
||||||
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
# should this be in ao_basis? ao_two_e_ints?
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
if 'ao_two_e_ints' in qph5.keys():
|
||||||
|
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||||
|
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||||
|
if 'df_ao_integrals' in qph5['ao_two_e_ints'].keys():
|
||||||
|
# dfao_re0=qph5['ao_two_e_ints/df_ao_integrals_real'][()].transpose((3,2,1,0))
|
||||||
|
# dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0))
|
||||||
|
# dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
|
||||||
|
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
|
||||||
|
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
|
||||||
|
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
|
||||||
|
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
|
||||||
|
|
||||||
|
if 'mo_two_e_ints' in qph5.keys():
|
||||||
|
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||||
|
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||||
|
# dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
|
||||||
|
# dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
|
||||||
|
# dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
|
||||||
|
# ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_cmplx0)
|
||||||
|
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
|
||||||
|
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
|
||||||
|
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
|
||||||
|
|
||||||
|
return
|
||||||
|
|
||||||
|
def convert_cplx(filename,qph5path):
|
||||||
|
ezfio.set_file(filename)
|
||||||
|
ezfio.set_nuclei_is_complex(True)
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
kpt_num = qph5['nuclei'].attrs['kpt_num']
|
||||||
|
nucl_num = qph5['nuclei'].attrs['nucl_num']
|
||||||
|
ao_num = qph5['ao_basis'].attrs['ao_num']
|
||||||
|
mo_num = qph5['mo_basis'].attrs['mo_num']
|
||||||
|
elec_alpha_num = qph5['electrons'].attrs['elec_alpha_num']
|
||||||
|
elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
|
||||||
|
|
||||||
|
ezfio.set_nuclei_kpt_num(kpt_num)
|
||||||
|
kpt_pair_num = (kpt_num*kpt_num + kpt_num)//2
|
||||||
|
ezfio.set_nuclei_kpt_pair_num(kpt_pair_num)
|
||||||
|
|
||||||
|
# don't multiply nuclei by kpt_num
|
||||||
|
# work in k-space, not in equivalent supercell
|
||||||
|
nucl_num_per_kpt = nucl_num
|
||||||
|
ezfio.set_nuclei_nucl_num(nucl_num_per_kpt)
|
||||||
|
|
||||||
|
# these are totals (kpt_num * num_per_kpt)
|
||||||
|
# need to change if we want to truncate orbital space within pyscf
|
||||||
|
ezfio.set_ao_basis_ao_num(ao_num)
|
||||||
|
ezfio.set_mo_basis_mo_num(mo_num)
|
||||||
|
ezfio.electrons_elec_alpha_num = elec_alpha_num
|
||||||
|
ezfio.electrons_elec_beta_num = elec_beta_num
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##ao_num = mo_num
|
||||||
|
##Important !
|
||||||
|
#import math
|
||||||
|
#nelec_per_kpt = num_elec // n_kpts
|
||||||
|
#nelec_alpha_per_kpt = int(math.ceil(nelec_per_kpt / 2.))
|
||||||
|
#nelec_beta_per_kpt = int(math.floor(nelec_per_kpt / 2.))
|
||||||
|
#
|
||||||
|
#ezfio.electrons_elec_alpha_num = int(nelec_alpha_per_kpt * n_kpts)
|
||||||
|
#ezfio.electrons_elec_beta_num = int(nelec_beta_per_kpt * n_kpts)
|
||||||
|
|
||||||
|
#ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
||||||
|
#ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
||||||
|
|
||||||
|
#ezfio.set_utils_num_kpts(n_kpts)
|
||||||
|
#ezfio.set_integrals_bielec_df_num(n_aux)
|
||||||
|
|
||||||
|
#(old)Important
|
||||||
|
#ezfio.set_nuclei_nucl_num(nucl_num)
|
||||||
|
#ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
|
||||||
|
#ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
|
||||||
|
#ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
|
||||||
|
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
nucl_charge=qph5['nuclei/nucl_charge'][()].tolist()
|
||||||
|
nucl_coord=qph5['nuclei/nucl_coord'][()].T.tolist()
|
||||||
|
nucl_label=qph5['nuclei/nucl_label'][()].tolist()
|
||||||
|
nuclear_repulsion = qph5['nuclei'].attrs['nuclear_repulsion']
|
||||||
|
|
||||||
|
ezfio.set_nuclei_nucl_charge(nucl_charge)
|
||||||
|
ezfio.set_nuclei_nucl_coord(nucl_coord)
|
||||||
|
ezfio.set_nuclei_nucl_label(nucl_label)
|
||||||
|
|
||||||
|
ezfio.set_nuclei_io_nuclear_repulsion('Read')
|
||||||
|
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
|
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# Basis #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
ezfio.set_ao_basis_ao_basis(qph5['ao_basis'].attrs['ao_basis'])
|
||||||
|
ezfio.set_ao_basis_ao_nucl(qph5['ao_basis/ao_nucl'][()].tolist())
|
||||||
|
|
||||||
|
|
||||||
|
#Just need one (can clean this up later)
|
||||||
|
ao_prim_num_max = 5
|
||||||
|
|
||||||
|
d = [ [0] *ao_prim_num_max]*ao_num
|
||||||
|
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
|
||||||
|
ezfio.set_ao_basis_ao_power(d)
|
||||||
|
ezfio.set_ao_basis_ao_coef(d)
|
||||||
|
ezfio.set_ao_basis_ao_expo(d)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# MO Coef #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
mo_coef_reim = qph5['mo_basis/mo_coef_complex'][()].tolist()
|
||||||
|
ezfio.set_mo_basis_mo_coef_complex(mo_coef_reim)
|
||||||
|
#maybe fix qp so we don't need this?
|
||||||
|
#ezfio.set_mo_basis_mo_coef([[i for i in range(mo_num)] * ao_num])
|
||||||
|
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# Integrals Mono #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
if 'ao_one_e_ints' in qph5.keys():
|
||||||
|
kin_ao_reim=qph5['ao_one_e_ints/ao_integrals_kinetic'][()].tolist()
|
||||||
|
ovlp_ao_reim=qph5['ao_one_e_ints/ao_integrals_overlap'][()].tolist()
|
||||||
|
ne_ao_reim=qph5['ao_one_e_ints/ao_integrals_n_e'][()].tolist()
|
||||||
|
|
||||||
|
ezfio.set_ao_one_e_ints_ao_integrals_kinetic_complex(kin_ao_reim)
|
||||||
|
ezfio.set_ao_one_e_ints_ao_integrals_overlap_complex(ovlp_ao_reim)
|
||||||
|
ezfio.set_ao_one_e_ints_ao_integrals_n_e_complex(ne_ao_reim)
|
||||||
|
|
||||||
|
ezfio.set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
|
||||||
|
ezfio.set_ao_one_e_ints_io_ao_integrals_overlap('Read')
|
||||||
|
ezfio.set_ao_one_e_ints_io_ao_integrals_n_e('Read')
|
||||||
|
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
if 'mo_one_e_ints' in qph5.keys():
|
||||||
|
kin_mo_reim=qph5['mo_one_e_ints/mo_integrals_kinetic'][()].tolist()
|
||||||
|
#ovlp_mo_reim=qph5['mo_one_e_ints/mo_integrals_overlap'][()].tolist()
|
||||||
|
ne_mo_reim=qph5['mo_one_e_ints/mo_integrals_n_e'][()].tolist()
|
||||||
|
|
||||||
|
ezfio.set_mo_one_e_ints_mo_integrals_kinetic_complex(kin_mo_reim)
|
||||||
|
#ezfio.set_mo_one_e_ints_mo_integrals_overlap_complex(ovlp_mo_reim)
|
||||||
|
#ezfio.set_mo_one_e_ints_mo_integrals_n_e_complex(ne_mo_reim)
|
||||||
|
ezfio.set_mo_one_e_ints_mo_integrals_e_n_complex(ne_mo_reim)
|
||||||
|
|
||||||
|
ezfio.set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
|
||||||
|
#ezfio.set_mo_one_e_ints_io_mo_integrals_overlap('Read')
|
||||||
|
#ezfio.set_mo_one_e_ints_io_mo_integrals_n_e('Read')
|
||||||
|
ezfio.set_mo_one_e_ints_io_mo_integrals_e_n('Read')
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# k-points #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
kconserv = qph5['nuclei/kconserv'][()].tolist()
|
||||||
|
|
||||||
|
ezfio.set_nuclei_kconserv(kconserv)
|
||||||
|
ezfio.set_nuclei_io_kconserv('Read')
|
||||||
|
|
||||||
|
##########################################
|
||||||
|
# #
|
||||||
|
# Integrals Bi #
|
||||||
|
# #
|
||||||
|
##########################################
|
||||||
|
|
||||||
|
# should this be in ao_basis? ao_two_e_ints?
|
||||||
|
with h5py.File(qph5path,'r') as qph5:
|
||||||
|
if 'ao_two_e_ints' in qph5.keys():
|
||||||
|
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||||
|
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||||
|
if 'df_ao_integrals' in qph5['ao_two_e_ints'].keys():
|
||||||
|
# dfao_re0=qph5['ao_two_e_ints/df_ao_integrals_real'][()].transpose((3,2,1,0))
|
||||||
|
# dfao_im0=qph5['ao_two_e_ints/df_ao_integrals_imag'][()].transpose((3,2,1,0))
|
||||||
|
# dfao_cmplx0 = np.stack((dfao_re0,dfao_im0),axis=-1).tolist()
|
||||||
|
# ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_cmplx0)
|
||||||
|
dfao_reim=qph5['ao_two_e_ints/df_ao_integrals'][()].tolist()
|
||||||
|
ezfio.set_ao_two_e_ints_df_ao_integrals_complex(dfao_reim)
|
||||||
|
ezfio.set_ao_two_e_ints_io_df_ao_integrals('Read')
|
||||||
|
|
||||||
|
if 'mo_two_e_ints' in qph5.keys():
|
||||||
|
df_num = qph5['ao_two_e_ints'].attrs['df_num']
|
||||||
|
ezfio.set_ao_two_e_ints_df_num(df_num)
|
||||||
|
# dfmo_re0=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0))
|
||||||
|
# dfmo_im0=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0))
|
||||||
|
# dfmo_cmplx0 = np.stack((dfmo_re0,dfmo_im0),axis=-1).tolist()
|
||||||
|
# ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_cmplx0)
|
||||||
|
dfmo_reim=qph5['mo_two_e_ints/df_mo_integrals'][()].tolist()
|
||||||
|
ezfio.set_mo_two_e_ints_df_mo_integrals_complex(dfmo_reim)
|
||||||
|
ezfio.set_mo_two_e_ints_io_df_mo_integrals('Read')
|
||||||
|
|
||||||
|
return
|
||||||
|
|
||||||
#TODO: add check and only do this if ints exist
|
#TODO: add check and only do this if ints exist
|
||||||
#dfmo_re=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0)).tolist()
|
#dfmo_re=qph5['mo_two_e_ints/df_mo_integrals_real'][()].transpose((3,2,1,0)).tolist()
|
||||||
#dfmo_im=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0)).tolist()
|
#dfmo_im=qph5['mo_two_e_ints/df_mo_integrals_imag'][()].transpose((3,2,1,0)).tolist()
|
||||||
#ezfio.set_mo_two_e_ints_df_mo_integrals_real(dfmo_re)
|
#ezfio.set_mo_two_e_ints_df_mo_integrals_real(dfmo_re)
|
||||||
#ezfio.set_mo_two_e_ints_df_mo_integrals_imag(dfmo_im)
|
#ezfio.set_mo_two_e_ints_df_mo_integrals_imag(dfmo_im)
|
||||||
|
|
||||||
|
convert_kpts(fname,qph5name)
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user