mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2025-01-03 10:05:44 +01:00
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
This commit is contained in:
commit
533026d3cb
@ -21,6 +21,7 @@ BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OV(i,a) = eO(i) - eV(a)
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delta_OV(i,a) = eO(i) - eV(a)
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! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
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! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
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if (delta_OV(i,a) == 0.d0) delta_OV(i,a) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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@ -39,6 +40,7 @@ BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_v
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do j=1,spin_occ_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
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delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
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if (delta_OOVV(i,j,a,b) == 0.d0) delta_OOVV(i,j,a,b) = 1.d-1
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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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enddo
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@ -60,6 +62,7 @@ BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin
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do j=1,spin_occ_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
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delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
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if (delta_OOOVVV(i,j,k,a,b,c) == 0.d0) delta_OOOVVV(i,j,k,a,b,c) = 1.d-1
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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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enddo
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@ -4,3 +4,9 @@ doc: Dressing matrix obtained from DMC
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size: (determinants.n_det)
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size: (determinants.n_det)
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interface: ezfio, provider
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interface: ezfio, provider
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[dmc_delta_htc]
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type: double precision
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doc: Dressing matrix obtained from H_TC
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size: (determinants.n_det)
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interface: ezfio
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@ -12,21 +12,26 @@ sys.path.insert(0,QP_PATH)
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from ezfio import ezfio
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from ezfio import ezfio
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def read_hamiltonian(inp):
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def read_hamiltonian(inp):
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text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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# text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout
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text = subprocess.run(["cat", "OUT"], capture_output=True).stdout
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inside = None
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inside = None
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h = []
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h = []
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s = []
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s = []
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norm = None
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norm = None
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for line in text.splitlines():
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for line in text.splitlines():
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line = str(line)
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line = line.decode("utf-8")
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print (line)
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if line == "":
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continue
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if "Psi_norm :" in line:
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if "Psi_norm :" in line:
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norm = float(line.split()[3])
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norm = float(line.split()[2])
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if "]" in line:
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if "]" in line:
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inside = None
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inside = None
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if inside == "H":
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if inside == "H":
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data = line.split()
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data = line.split()
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h.append(float(data[3]))
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# h.append(float(data[2])) #ave
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h.append(max(float(data[2]) - float(data[4]),0.)) #diff
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# if float(data[2]) - float(data[4])>0.: h.append(float(data[2]))
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# else: h.append(0.)
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elif "Ci_dress" in line:
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elif "Ci_dress" in line:
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inside = "H"
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inside = "H"
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h = np.array(h)/norm
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h = np.array(h)/norm
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@ -38,3 +43,4 @@ h = read_hamiltonian(sys.argv[1])
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ezfio.set_file(sys.argv[1])
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ezfio.set_file(sys.argv[1])
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ezfio.set_dmc_dress_dmc_delta_h(h)
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ezfio.set_dmc_dress_dmc_delta_h(h)
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print(h)
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print(h)
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@ -11,7 +11,7 @@
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double precision, allocatable :: delta(:)
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double precision, allocatable :: delta(:)
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allocate(delta(N_det))
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allocate(delta(N_det))
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delta(1:N_det) = dmc_delta_h(1:N_det)
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delta (1:N_det) = dmc_delta_h(1:N_det) + dmc_delta_htc(1:N_det)
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call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
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@ -31,3 +31,38 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, dmc_delta_htc , (n_det) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix obtained from H_TC
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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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if (size(dmc_delta_htc) == 0) return
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call ezfio_has_dmc_dress_dmc_delta_htc(has)
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if (has) then
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write(6,'(A)') '.. >>>>> [ IO READ: dmc_delta_htc ] <<<<< ..'
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call ezfio_get_dmc_dress_dmc_delta_htc(dmc_delta_htc)
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else
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dmc_delta_htc(:) = 0.d0
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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( dmc_delta_htc, (n_det), 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 dmc_delta_htc 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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@ -111,7 +111,6 @@ subroutine run
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integer*8 :: offset, icount
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integer*8 :: offset, icount
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! open(unit=104,file='tmp')
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offset = 0_8
|
offset = 0_8
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icount = BUFSIZE
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icount = BUFSIZE
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rc = TREXIO_SUCCESS
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rc = TREXIO_SUCCESS
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@ -125,7 +124,6 @@ subroutine run
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integral = V(m)
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integral = V(m)
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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buffer_values(m) = integral
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buffer_values(m) = integral
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! write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
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|
||||||
enddo
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enddo
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call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
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call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
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offset = offset + icount
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offset = offset + icount
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@ -134,7 +132,6 @@ subroutine run
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endif
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endif
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end do
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end do
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n_integrals = offset
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n_integrals = offset
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close(104)
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call map_sort(ao_integrals_map)
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_unique(ao_integrals_map)
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17
fnmf/EZFIO.cfg
Normal file
17
fnmf/EZFIO.cfg
Normal file
@ -0,0 +1,17 @@
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[E_dmc]
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type: double precision
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doc: DMC energy
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interface: ezfio, provider
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[h_dmc]
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type: double precision
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doc: Dressing matrix obtained from DMC
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size: (determinants.n_det)
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interface: ezfio, provider
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|
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[s_dmc]
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type: double precision
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doc: Dressing matrix obtained from H_TC
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|
size: (determinants.n_det)
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interface: ezfio, provider
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|
|
4
fnmf/README.rst
Normal file
4
fnmf/README.rst
Normal file
@ -0,0 +1,4 @@
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====
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fnmf
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====
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70
fnmf/dmc_data.irp.f
Normal file
70
fnmf/dmc_data.irp.f
Normal file
@ -0,0 +1,70 @@
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BEGIN_PROVIDER [ double precision, h_dmc_row , (N_det) ]
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&BEGIN_PROVIDER [ double precision, s_dmc_row , (N_det) ]
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implicit none
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BEGIN_DOC
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|
! Data sampled with QMC=Chem
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END_DOC
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|
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||||||
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h_dmc_row(:) = h_dmc(:)
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s_dmc_row(:) = s_dmc(:)
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call dset_order(h_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(s_dmc_row,psi_bilinear_matrix_order_reverse,N_det)
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|
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||||||
|
! integer :: i
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|
! do i=1,N_det
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|
! s_dmc_row(i) = psi_coef(i,1)
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|
! call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
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|
! N_det, 1, h_dmc_row(i) )
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|
! enddo
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||||||
|
|
||||||
|
END_PROVIDER
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||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, mat_size ]
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||||||
|
implicit none
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||||||
|
BEGIN_DOC
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||||||
|
! Size of the matrices
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||||||
|
END_DOC
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||||||
|
mat_size = N_det+1
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||||||
|
END_PROVIDER
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||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, H_dmc_mat, (mat_size, mat_size) ]
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||||||
|
implicit none
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||||||
|
BEGIN_DOC
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||||||
|
! Hamiltonian extended with DMC data
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
do j=1,N_det
|
||||||
|
do i=1,N_det
|
||||||
|
call i_h_j(psi_det(1,1,i), psi_det(1,1,j), N_int, H_dmc_mat(i,j))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
call i_h_psi(psi_det(1,1,i), psi_det, psi_coef, N_int, N_det, &
|
||||||
|
N_det, 1, H_dmc_mat(i,N_det+1) )
|
||||||
|
H_dmc_mat(N_det+1,i) = h_dmc_row(i)
|
||||||
|
enddo
|
||||||
|
H_dmc_mat(mat_size,mat_size) = E_dmc - nuclear_repulsion
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, S_dmc_mat, (mat_size, mat_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Overlap matrix extended with DMC data
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j
|
||||||
|
S_dmc_mat = 0.d0
|
||||||
|
do i=1,mat_size
|
||||||
|
S_dmc_mat(i,i) = 1.d0
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
S_dmc_mat(i,N_det+1) = psi_coef(i,1)
|
||||||
|
S_dmc_mat(N_det+1,i) = S_dmc_row(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
76
fnmf/fnmf.irp.f
Normal file
76
fnmf/fnmf.irp.f
Normal file
@ -0,0 +1,76 @@
|
|||||||
|
program fnmf
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! TODO : Put the documentation of the program here
|
||||||
|
END_DOC
|
||||||
|
read_wf = .True.
|
||||||
|
TOUCH read_wf
|
||||||
|
call run
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine run
|
||||||
|
implicit none
|
||||||
|
integer :: i, n_real
|
||||||
|
double precision, allocatable :: beta(:), vr(:,:), vl(:,:)
|
||||||
|
double precision, allocatable :: htmp(:,:), stmp(:,:)
|
||||||
|
|
||||||
|
allocate(Htmp(N_det,N_det), Stmp(N_det,N_det))
|
||||||
|
|
||||||
|
htmp(:, :) = H_dmc_mat(1:N_det, 1:N_det)
|
||||||
|
stmp(:, :) = S_dmc_mat(1:N_det, 1:N_det)
|
||||||
|
|
||||||
|
htmp(1, 1) = H_dmc_mat(N_det+1, N_det+1)
|
||||||
|
stmp(1, 1) = S_dmc_mat(N_det+1, N_det+1)
|
||||||
|
|
||||||
|
htmp(2:N_det, 1) = H_dmc_mat(2:N_det, N_det+1)
|
||||||
|
stmp(2:N_det, 1) = S_dmc_mat(2:N_det, N_det+1)
|
||||||
|
|
||||||
|
htmp(1, 2:N_det) = H_dmc_mat(N_det+1, 2:N_det)
|
||||||
|
stmp(1, 2:N_det) = S_dmc_mat(N_det+1, 2:N_det)
|
||||||
|
|
||||||
|
|
||||||
|
allocate(beta(N_det), vr(N_det,N_det), vl(N_det, N_det))
|
||||||
|
|
||||||
|
call lapack_g_non_sym_real(N_det, Htmp, size(Htmp,1), &
|
||||||
|
Stmp, size(Stmp,1), beta, n_real, vl, size(vl,1), vr, size(vr,1))
|
||||||
|
|
||||||
|
|
||||||
|
vl(:,1) = psi_coef(:,1)
|
||||||
|
|
||||||
|
psi_coef(:,1) *= vr(1,1)
|
||||||
|
do i=2,N_det
|
||||||
|
psi_coef(i,1) += vr(i,1)
|
||||||
|
end do
|
||||||
|
double precision, external :: dnrm2, ddot
|
||||||
|
double precision :: norm
|
||||||
|
|
||||||
|
norm = dnrm2(N_det, psi_coef, 1)
|
||||||
|
psi_coef(:,1) *= 1.d0/norm
|
||||||
|
SOFT_TOUCH psi_coef
|
||||||
|
|
||||||
|
print *, '-------------------------------------------------'
|
||||||
|
print *, ' psi_old psi_new'
|
||||||
|
print *, '-------------------------------------------------'
|
||||||
|
do i=1,N_det
|
||||||
|
print '(2(E16.8,X))', vl(i,1), psi_coef(i,1)
|
||||||
|
enddo
|
||||||
|
print *, '-------------------------------------------------'
|
||||||
|
|
||||||
|
print *, ''
|
||||||
|
print *, 'Overlap : ', ddot(N_det, psi_coef, 1, vl, 1)
|
||||||
|
print *, 'DMC energy : ', htmp(1,1) + nuclear_repulsion
|
||||||
|
print *, 'Updated energy : ', beta(1) + nuclear_repulsion
|
||||||
|
|
||||||
|
print *, 'H'
|
||||||
|
do i=1,N_det
|
||||||
|
print *, htmp(i, 1:N_det)
|
||||||
|
enddo
|
||||||
|
print *, 'S'
|
||||||
|
do i=1,N_det
|
||||||
|
print *, stmp(i, 1:N_det)
|
||||||
|
enddo
|
||||||
|
call save_wavefunction
|
||||||
|
|
||||||
|
end
|
||||||
|
|
74
fnmf/non_hermit.irp.f
Normal file
74
fnmf/non_hermit.irp.f
Normal file
@ -0,0 +1,74 @@
|
|||||||
|
subroutine lapack_g_non_sym_real(n, H, LDH, S, LDS, beta, &
|
||||||
|
n_real, vl, LDVL, vr, LDVR)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: n, LDH, LDS, LDVL, LDVR
|
||||||
|
double precision, intent(in) :: H(LDH,n), S(LDS,n)
|
||||||
|
double precision, intent(out) :: VL(LDVL,n), VR(LDVR,n), beta(n)
|
||||||
|
integer, intent(out) :: n_real
|
||||||
|
|
||||||
|
integer :: lwork, info, i,j
|
||||||
|
double precision, allocatable :: work(:), Htmp(:,:), Stmp(:,:)
|
||||||
|
double precision, allocatable :: alphar(:), alphai(:), vltmp(:,:), vrtmp(:,:)
|
||||||
|
integer, allocatable :: iorder(:), list_good(:)
|
||||||
|
|
||||||
|
|
||||||
|
lwork = -1
|
||||||
|
allocate(work(1), alphar(n), alphai(n), vltmp(n,n), vrtmp(n,n), &
|
||||||
|
Htmp(n,n), Stmp(n,n), list_good(n))
|
||||||
|
|
||||||
|
Htmp(1:n,1:n) = H(1:n,1:n)
|
||||||
|
Stmp(1:n,1:n) = S(1:n,1:n)
|
||||||
|
call dggev('V', 'V', n, Htmp, size(Htmp,1), Stmp, size(Stmp,1), alphar, alphai, beta, &
|
||||||
|
vltmp, size(vltmp,1), vrtmp, size(vrtmp,1), work, lwork, info)
|
||||||
|
|
||||||
|
lwork = int(work(1))
|
||||||
|
deallocate(work)
|
||||||
|
allocate(work(lwork))
|
||||||
|
call dggev('V', 'V', n, Htmp, size(Htmp,1), Stmp, size(Stmp,1), alphar, alphai, beta, &
|
||||||
|
vltmp, size(vltmp,1), vrtmp, size(vrtmp,1), work, lwork, info)
|
||||||
|
|
||||||
|
deallocate(work)
|
||||||
|
if (info /= 0) then
|
||||||
|
stop 'DGGEV Diagonalization failed'
|
||||||
|
endif
|
||||||
|
|
||||||
|
allocate(iorder(n))
|
||||||
|
n_real = 0
|
||||||
|
do i=1,n
|
||||||
|
if (dabs(alphai(i)) < 1.d-10) then
|
||||||
|
n_real += 1
|
||||||
|
list_good(n_real) = i
|
||||||
|
else
|
||||||
|
alphar(i) = dble(huge(1.0))
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,n
|
||||||
|
if (dabs(beta(i)/(alphar(i)+1.d-12)) < 1.d-10) then
|
||||||
|
beta(i) = 0.d0
|
||||||
|
else
|
||||||
|
beta(i) = alphar(i)/beta(i)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i=1,n_real
|
||||||
|
iorder(i) = i
|
||||||
|
do j=1,n
|
||||||
|
vrtmp(j,i) = vrtmp(j,list_good(i))
|
||||||
|
vltmp(j,i) = vltmp(j,list_good(i))
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
call dsort(beta, iorder, n_real)
|
||||||
|
|
||||||
|
do i=1,n_real
|
||||||
|
do j=1,n
|
||||||
|
vr(j,i) = vrtmp(j,iorder(i))
|
||||||
|
vl(j,i) = vltmp(j,iorder(i))
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
|
deallocate(vrtmp, vltmp, iorder, Htmp, Stmp)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
Loading…
Reference in New Issue
Block a user