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Merge pull request #238 from eginer/dev
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Bug correction !!
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commit
9ebbdbf49f
2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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@ -1,272 +0,0 @@
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! ---
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BEGIN_PROVIDER [ integer, n_pts_charge ]
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implicit none
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BEGIN_DOC
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! Number of point charges to be added to the potential
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END_DOC
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logical :: has
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_ao_one_e_ints_n_pts_charge(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: n_pts_charge ] <<<<< ..'
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call ezfio_get_ao_one_e_ints_n_pts_charge(n_pts_charge)
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else
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print *, 'ao_one_e_ints/n_pts_charge not found in EZFIO file'
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stop 1
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endif
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST( n_pts_charge, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read n_pts_charge with MPI'
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endif
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IRP_ENDIF
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call write_time(6)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pts_charge_z, (n_pts_charge) ]
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BEGIN_DOC
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! Charge associated to each point charge.
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END_DOC
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implicit none
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logical :: exists
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_ao_one_e_ints_pts_charge_z(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_z with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_z ] <<<<< ..'
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call ezfio_get_ao_one_e_ints_pts_charge_z(pts_charge_z)
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IRP_IF MPI
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call MPI_BCAST(pts_charge_z, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_z with MPI'
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endif
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IRP_ENDIF
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endif
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else
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integer :: i
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do i = 1, n_pts_charge
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pts_charge_z(i) = 0.d0
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enddo
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endif
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print*,'Point charges '
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do i = 1, n_pts_charge
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print*,'i,pts_charge_z(i)',i,pts_charge_z(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, pts_charge_coord, (n_pts_charge,3) ]
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BEGIN_DOC
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! Coordinates of each point charge.
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END_DOC
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implicit none
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logical :: exists
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PROVIDE ezfio_filename
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if (mpi_master) then
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call ezfio_has_ao_one_e_ints_pts_charge_coord(exists)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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include 'mpif.h'
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integer :: ierr
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call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_coord with MPI'
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endif
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IRP_ENDIF
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if (exists) then
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if (mpi_master) then
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double precision, allocatable :: buffer(:,:)
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allocate (buffer(n_pts_charge,3))
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write(6,'(A)') '.. >>>>> [ IO READ: pts_charge_coord ] <<<<< ..'
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call ezfio_get_ao_one_e_ints_pts_charge_coord(buffer)
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integer :: i,j
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do i=1,3
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do j=1,n_pts_charge
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pts_charge_coord(j,i) = buffer(j,i)
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enddo
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enddo
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deallocate(buffer)
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IRP_IF MPI
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call MPI_BCAST(pts_charge_coord, (n_pts_charge), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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stop 'Unable to read pts_charge_coord with MPI'
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endif
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IRP_ENDIF
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endif
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else
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do i = 1, n_pts_charge
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pts_charge_coord(i,:) = 0.d0
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enddo
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endif
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print*,'Coordinates for the point charges '
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do i = 1, n_pts_charge
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write(*,'(I3,X,3(F16.8,X))') i,pts_charge_coord(i,1:3)
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enddo
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, ao_integrals_pt_chrg, (ao_num,ao_num)]
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BEGIN_DOC
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! Point charge-electron interaction, in the |AO| basis set.
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!
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! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
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!
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! These integrals also contain the pseudopotential integrals.
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END_DOC
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implicit none
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integer :: num_A, num_B, power_A(3), power_B(3)
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integer :: i, j, k, l, n_pt_in, m
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double precision :: alpha, beta
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double precision :: A_center(3),B_center(3),C_center(3)
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double precision :: overlap_x,overlap_y,overlap_z,overlap,dx,NAI_pol_mult
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ao_integrals_pt_chrg = 0.d0
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! if (read_ao_integrals_pt_chrg) then
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!
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! call ezfio_get_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
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! print *, 'AO N-e integrals read from disk'
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!
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! else
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! if(use_cosgtos) then
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! !print *, " use_cosgtos for ao_integrals_pt_chrg ?", use_cosgtos
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!
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! do j = 1, ao_num
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! do i = 1, ao_num
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! ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg_cosgtos(i,j)
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! enddo
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! enddo
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!
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! else
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
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!$OMP num_A,num_B,Z,c,c1,n_pt_in) &
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!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,pts_charge_coord,ao_coef_normalized_ordered_transp,nucl_coord,&
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!$OMP n_pt_max_integrals,ao_integrals_pt_chrg,n_pts_charge,pts_charge_z)
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n_pt_in = n_pt_max_integrals
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!$OMP DO SCHEDULE (dynamic)
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do j = 1, ao_num
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num_A = ao_nucl(j)
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power_A(1:3)= ao_power(j,1:3)
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A_center(1:3) = nucl_coord(num_A,1:3)
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do i = 1, ao_num
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num_B = ao_nucl(i)
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power_B(1:3)= ao_power(i,1:3)
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B_center(1:3) = nucl_coord(num_B,1:3)
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do l=1,ao_prim_num(j)
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alpha = ao_expo_ordered_transp(l,j)
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do m=1,ao_prim_num(i)
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beta = ao_expo_ordered_transp(m,i)
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double precision :: c, c1
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c = 0.d0
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do k = 1, n_pts_charge
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double precision :: Z
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Z = pts_charge_z(k)
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C_center(1:3) = pts_charge_coord(k,1:3)
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c1 = NAI_pol_mult( A_center, B_center, power_A, power_B &
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, alpha, beta, C_center, n_pt_in )
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c = c + Z * c1
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enddo
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ao_integrals_pt_chrg(i,j) = ao_integrals_pt_chrg(i,j) &
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+ ao_coef_normalized_ordered_transp(l,j) &
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* ao_coef_normalized_ordered_transp(m,i) * 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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!$OMP END DO
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!$OMP END PARALLEL
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! endif
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! IF(do_pseudo) THEN
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! ao_integrals_pt_chrg += ao_pseudo_integrals
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! ENDIF
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! endif
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! if (write_ao_integrals_pt_chrg) then
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! call ezfio_set_ao_one_e_ints_ao_integrals_pt_chrg(ao_integrals_pt_chrg)
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! print *, 'AO N-e integrals written to disk'
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! endif
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END_PROVIDER
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95
src/cipsi_tc_bi_ortho/fock_diag.irp.f
Normal file
95
src/cipsi_tc_bi_ortho/fock_diag.irp.f
Normal file
@ -0,0 +1,95 @@
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subroutine build_fock_tmp_tc(fock_diag_tmp,det_ref,Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Build the diagonal of the Fock matrix corresponding to a generator
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! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det_ref(Nint,2)
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double precision, intent(out) :: fock_diag_tmp(2,mo_num+1)
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integer :: occ(Nint*bit_kind_size,2)
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integer :: ne(2), i, j, ii, jj
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double precision :: E0
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! Compute Fock matrix diagonal elements
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call bitstring_to_list_ab(det_ref,occ,Ne,Nint)
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fock_diag_tmp = 0.d0
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E0 = 0.d0
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if (Ne(1) /= elec_alpha_num) then
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print *, 'Error in build_fock_tmp_tc (alpha)', Ne(1), Ne(2)
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call debug_det(det_ref,N_int)
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stop -1
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endif
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if (Ne(2) /= elec_beta_num) then
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print *, 'Error in build_fock_tmp_tc (beta)', Ne(1), Ne(2)
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call debug_det(det_ref,N_int)
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stop -1
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endif
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! Occupied MOs
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do ii=1,elec_alpha_num
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i = occ(ii,1)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
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E0 = E0 + mo_one_e_integrals(i,i)
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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if (i==j) cycle
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
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E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
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E0 = E0 + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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do ii=1,elec_beta_num
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i = occ(ii,2)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
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E0 = E0 + mo_one_e_integrals(i,i)
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do jj=1,elec_beta_num
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j = occ(jj,2)
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if (i==j) cycle
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
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E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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! Virtual MOs
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do i=1,mo_num
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if (fock_diag_tmp(1,i) /= 0.d0) cycle
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
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enddo
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
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do i=1,mo_num
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if (fock_diag_tmp(2,i) /= 0.d0) cycle
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
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do jj=1,elec_beta_num
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j = occ(jj,2)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
|
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enddo
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do jj=1,elec_alpha_num
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j = occ(jj,1)
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fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
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enddo
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enddo
|
||||
|
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fock_diag_tmp(1,mo_num+1) = E0
|
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fock_diag_tmp(2,mo_num+1) = E0
|
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end
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@ -19,7 +19,7 @@ subroutine select_connected(i_generator, E0, pt2_data, b, subset, csubset)
|
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allocate(fock_diag_tmp(2,mo_num+1))
|
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|
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call build_fock_tmp(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
|
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call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
|
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|
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do k = 1, N_int
|
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
|
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|
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@ -33,59 +33,59 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
|
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! Occupied MOs
|
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do ii=1,elec_alpha_num
|
||||
i = occ(ii,1)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i)
|
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E0 = E0 + mo_bi_ortho_tc_one_e(i,i)
|
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fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
|
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E0 = E0 + mo_one_e_integrals(i,i)
|
||||
do jj=1,elec_alpha_num
|
||||
j = occ(jj,1)
|
||||
if (i==j) cycle
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
|
||||
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
|
||||
enddo
|
||||
do jj=1,elec_beta_num
|
||||
j = occ(jj,2)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j)
|
||||
E0 = E0 + mo_bi_ortho_tc_two_e_jj(i,j)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
|
||||
E0 = E0 + mo_two_e_integrals_jj(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do ii=1,elec_beta_num
|
||||
i = occ(ii,2)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i)
|
||||
E0 = E0 + mo_bi_ortho_tc_one_e(i,i)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
|
||||
E0 = E0 + mo_one_e_integrals(i,i)
|
||||
do jj=1,elec_beta_num
|
||||
j = occ(jj,2)
|
||||
if (i==j) cycle
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
E0 = E0 + 0.5d0*mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
|
||||
E0 = E0 + 0.5d0*mo_two_e_integrals_jj_anti(i,j)
|
||||
enddo
|
||||
do jj=1,elec_alpha_num
|
||||
j = occ(jj,1)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Virtual MOs
|
||||
do i=1,mo_num
|
||||
if (fock_diag_tmp(1,i) /= 0.d0) cycle
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_one_e(i,i)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_one_e_integrals(i,i)
|
||||
do jj=1,elec_alpha_num
|
||||
j = occ(jj,1)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj_anti(i,j)
|
||||
enddo
|
||||
do jj=1,elec_beta_num
|
||||
j = occ(jj,2)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_bi_ortho_tc_two_e_jj(i,j)
|
||||
fock_diag_tmp(1,i) = fock_diag_tmp(1,i) + mo_two_e_integrals_jj(i,j)
|
||||
enddo
|
||||
enddo
|
||||
do i=1,mo_num
|
||||
if (fock_diag_tmp(2,i) /= 0.d0) cycle
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_one_e(i,i)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_one_e_integrals(i,i)
|
||||
do jj=1,elec_beta_num
|
||||
j = occ(jj,2)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj_anti(i,j)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj_anti(i,j)
|
||||
enddo
|
||||
do jj=1,elec_alpha_num
|
||||
j = occ(jj,1)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_bi_ortho_tc_two_e_jj(i,j)
|
||||
fock_diag_tmp(2,i) = fock_diag_tmp(2,i) + mo_two_e_integrals_jj(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user