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Merge pull request #11 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
This commit is contained in:
AbdAmmar
GitHub
commit
53c20b430f
@ -23,6 +23,9 @@ def extract_data(output):
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reading = False
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for iline, line in enumerate(lines):
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if line.startswith("Summary at N_det"):
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reading = False
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if not reading and line.startswith(" N_det "):
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n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
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reading = True
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@ -52,4 +55,3 @@ data = extract_data(output)
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for item in data:
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print(item)
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@ -1,7 +1,6 @@
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subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
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use bitmasks
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implicit none
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subroutine get_H_tc_s2_l0_r0(l_0, r_0, N_st, sze, energies, s2)
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BEGIN_DOC
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! Computes $e_0 = \langle l_0 | H | r_0\rangle$.
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!
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@ -11,26 +10,34 @@ subroutine get_H_tc_s2_l0_r0(l_0,r_0,N_st,sze,energies, s2)
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(out) :: energies(N_st), s2(N_st)
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logical :: do_right
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integer :: istate
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: l_0(sze,N_st), r_0(sze,N_st)
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double precision, intent(out) :: energies(N_st), s2(N_st)
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logical :: do_right
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integer :: istate
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double precision, allocatable :: s_0(:,:), v_0(:,:)
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double precision :: u_dot_v, norm
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double precision :: u_dot_v, norm
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allocate(s_0(sze,N_st), v_0(sze,N_st))
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do_right = .True.
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call H_tc_s2_u_0_opt(v_0,s_0,r_0,N_st,sze)
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call H_tc_s2_u_0_opt(v_0, s_0, r_0, N_st, sze)
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do istate = 1, N_st
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norm = u_dot_v(l_0(1,istate),r_0(1,istate),sze)
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energies(istate) = u_dot_v(l_0(1,istate),v_0(1,istate),sze)/norm
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s2(istate) = u_dot_v(l_0(1,istate),s_0(1,istate),sze)/norm
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norm = u_dot_v(l_0(1,istate),r_0(1,istate),sze)
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energies(istate) = u_dot_v(l_0(1,istate),v_0(1,istate),sze)/norm
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s2(istate) = u_dot_v(l_0(1,istate),s_0(1,istate),sze)/norm
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enddo
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end
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subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
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use bitmasks
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implicit none
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! ---
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subroutine H_tc_s2_u_0_opt(v_0, s_0, u_0, N_st, sze)
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BEGIN_DOC
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! Computes $v_0 = H | u_0\rangle$.
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!
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@ -38,16 +45,24 @@ subroutine H_tc_s2_u_0_opt(v_0,s_0,u_0,N_st,sze)
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u_0(sze,N_st)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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do_right = .True.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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call H_tc_s2_u_0_nstates_openmp(v_0, s_0, u_0, N_st, sze, do_right)
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end
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subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,u_0,N_st,sze)
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use bitmasks
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implicit none
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! ---
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subroutine H_tc_s2_dagger_u_0_opt(v_0, s_0, u_0, N_st, sze)
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BEGIN_DOC
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! Computes $v_0 = H | u_0\rangle$.
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!
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@ -55,17 +70,23 @@ subroutine H_tc_s2_dagger_u_0_opt(v_0,s_0,u_0,N_st,sze)
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!
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! istart, iend, ishift, istep are used in ZMQ parallelization.
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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do_right = .False.
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call H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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double precision, intent(in) :: u_0(sze,N_st)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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logical :: do_right
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do_right = .False.
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call H_tc_s2_u_0_nstates_openmp(v_0, s_0, u_0, N_st, sze, do_right)
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end
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! ---
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subroutine H_tc_s2_u_0_nstates_openmp(v_0, s_0, u_0, N_st, sze, do_right)
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BEGIN_DOC
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! Computes $v_0 = H | u_0\rangle$.
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!
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@ -75,12 +96,18 @@ subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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!
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! if do_right == True then you compute H_TC |Psi>, else H_TC^T |Psi>
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END_DOC
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integer, intent(in) :: N_st,sze
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double precision, intent(inout) :: v_0(sze,N_st), u_0(sze,N_st), s_0(sze,N_st)
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logical, intent(in) :: do_right
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integer :: k
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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use bitmasks
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implicit none
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integer, intent(in) :: N_st,sze
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logical, intent(in) :: do_right
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double precision, intent(in) :: u_0(sze,N_st)
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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integer :: k
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double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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allocate(u_t(N_st,N_det),v_t(N_st,N_det),s_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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@ -119,6 +146,7 @@ subroutine H_tc_s2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze, do_right)
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end
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! ---
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subroutine H_tc_s2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep, do_right)
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use bitmasks
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