2019-01-23 17:42:42 +01:00
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program qmcpack
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implicit none
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BEGIN_DOC
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2019-04-08 10:13:10 +02:00
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! Generates a file for CHAMP
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2019-01-23 17:42:42 +01:00
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END_DOC
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2019-06-17 19:20:38 +02:00
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integer :: i,j,k,l, istate
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2019-01-23 17:42:42 +01:00
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read_wf = .True.
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TOUCH read_wf
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do j=1,ao_prim_num_max
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do i=1,ao_num
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ao_coef(i,j) = ao_coef(i,j) * ao_coef_normalization_factor(i)
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enddo
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enddo
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call ezfio_set_ao_basis_ao_coef(ao_coef)
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do j=1,mo_num
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do i=1,ao_num
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mo_coef(i,j) *= 1.d0/ao_coef_normalization_factor(i)
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enddo
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enddo
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call save_mos
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call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5')
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call system('$QP_ROOT/src/champ/qp_convert.py '//trim(ezfio_filename))
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2020-08-26 10:53:46 +02:00
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! integer :: iunit
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! integer, external :: getUnitAndOpen
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! iunit = getUnitAndOpen(trim(ezfio_filename)//'.H','w')
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!
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! double precision, external :: diag_h_mat_elem
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! write(iunit,*) N_states
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! do istate=1,N_states
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! write(iunit,*) istate, psi_energy_with_nucl_rep(istate)
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! enddo
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! write(iunit,*) N_det
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! do k=1,N_det
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! write(iunit,'(I10,X,F22.15)') k, diag_h_mat_elem(psi_det(1,1,k),N_int) + nuclear_repulsion
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! enddo
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!
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!
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! double precision :: F(N_states)
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! integer(bit_kind), allocatable :: det(:,:,:)
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! double precision , allocatable :: coef(:,:)
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! integer :: ispin
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! double precision :: norm(N_states), hij
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! allocate(det(N_int,2,N_det), coef(N_det,N_states))
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! do j=1,mo_num
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! do i=1,j-1
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! do ispin=1,2
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! call build_singly_excited_wavefunction(j,i,1,det,coef)
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! F = 0.d0
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! do istate=1,N_states
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! norm(istate) = 0.d0
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! do k=1,N_det
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! norm(istate) = norm(istate) + coef(k,istate) * coef(k,istate)
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! enddo
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! if (norm(istate) > 0.d0) then
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! norm(istate) = (1.d0/dsqrt(norm(istate)))
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! endif
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! enddo
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! if (sum(norm(:)) > 0.d0) then
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!
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! do istate = 1,N_states
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! coef(:,istate) = coef(:,istate) * norm(istate)
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! enddo
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! !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,istate,hij) REDUCTION(+:F)
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! do k=1,N_det
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! if (sum(coef(k,:)*coef(k,:))==0.d0) cycle
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! call i_H_j(det(1,1,k), det(1,1,k), N_int, hij)
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! do istate=1,N_states
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! F(istate) = F(istate) + hij*coef(k,istate)*coef(k,istate)
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! enddo
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! do l=1,k-1
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! if (sum(coef(l,:)*coef(l,:))==0.d0) cycle
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! call i_H_j(det(1,1,k), det(1,1,l), N_int, hij)
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! do istate=1,N_states
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! F(istate) = F(istate) + 2.d0*hij*coef(k,istate)*coef(l,istate)
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! enddo
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! enddo
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! enddo
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! !$OMP END PARALLEL DO
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! F(:) = F(:) - psi_energy(:)
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! endif
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! do istate=1,N_states
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! write(iunit,'(I4,X,I4,X,I1,X,I3,X,F22.15)') i, j, ispin, istate, F(istate)
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! enddo
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! enddo
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! enddo
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! enddo
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!
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! deallocate(det,coef)
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!
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! close(iunit)
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2019-06-17 19:20:38 +02:00
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2019-01-23 17:42:42 +01:00
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end
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