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Fix trexio writing and reading MOs and energy derivatives (#4105)
This commit is contained in:
Stefano Battaglia
GitHub
parent
8c2292af2a
commit
33f85d8225
1 changed files with 69 additions and 71 deletions
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@ -874,7 +874,7 @@ CONTAINS
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ELSE
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! we have to reorder the MOs since CP2K and TREXIO have different conventions
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DO i = 1, nsgf
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mo_coefficient(cp2k_to_trexio_ang_mom(i), imo + 1:imo + nmo) = mos_sgf(i, :)
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mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
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END DO
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END IF
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@ -886,7 +886,7 @@ CONTAINS
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ELSE
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! we have to reorder the MOs since CP2K and TREXIO have different conventions
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DO i = 1, nsgf
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mo_coefficient_im(cp2k_to_trexio_ang_mom(i), imo + 1:imo + nmo) = mos_sgf(i, :)
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mo_coefficient_im(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
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END DO
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END IF
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END IF
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@ -912,7 +912,7 @@ CONTAINS
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ELSE
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! we have to reorder the MOs since CP2K and TREXIO have different conventions
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DO i = 1, nsgf
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mo_coefficient(cp2k_to_trexio_ang_mom(i), imo + 1:imo + nmo) = mos_sgf(i, :)
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mo_coefficient(i, imo + 1:imo + nmo) = mos_sgf(cp2k_to_trexio_ang_mom(i), :)
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END DO
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END IF
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END IF
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@ -1181,9 +1181,61 @@ CONTAINS
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DEALLOCATE (coord)
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DEALLOCATE (label)
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DEALLOCATE (charge)
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! get info from trexio to map cp2k and trexio AOs
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rc = trexio_read_ao_cartesian(f, save_cartesian)
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CALL trexio_error(rc)
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rc = trexio_read_ao_num(f, ao_num)
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CALL trexio_error(rc)
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rc = trexio_read_basis_shell_num(f, shell_num)
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CALL trexio_error(rc)
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END IF
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! check whether we want to read something
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CALL para_env%bcast(save_cartesian, para_env%source)
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CALL para_env%bcast(ao_num, para_env%source)
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CALL para_env%bcast(shell_num, para_env%source)
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IF (save_cartesian == 1) THEN
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CPABORT('Reading Cartesian AOs is not yet supported.')
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END IF
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! check that the number of AOs and shells is the same
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CALL get_qs_env(qs_env, qs_kind_set=kind_set)
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CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
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CPASSERT(ao_num == nsgf)
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CPASSERT(shell_num == nshell)
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ALLOCATE (shell_ang_mom(shell_num))
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shell_ang_mom(:) = 0
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IF (ionode) THEN
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IF (myprint > medium_print_level) THEN
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WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
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END IF
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rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
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CALL trexio_error(rc)
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END IF
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CALL para_env%bcast(shell_ang_mom, para_env%source)
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! AO order map from TREXIO to CP2K convention
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! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
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! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
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ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
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i = 0
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DO ishell = 1, shell_num
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l = shell_ang_mom(ishell)
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DO k = 1, 2*l + 1
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m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
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trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
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END DO
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i = i + 2*l + 1
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END DO
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CPASSERT(i == nsgf)
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! check whether we want to read MOs
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IF (PRESENT(mo_set_trexio)) THEN
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IF (output_unit > 1) THEN
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WRITE (output_unit, "((T2,A))") 'TREXIO| Reading molecular orbitals...'
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@ -1192,18 +1244,9 @@ CONTAINS
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! at the moment, we assume that the basis set is the same
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! first we read all arrays lengths we need from the trexio file
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IF (ionode) THEN
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rc = trexio_read_ao_cartesian(f, save_cartesian)
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CALL trexio_error(rc)
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rc = trexio_read_ao_num(f, ao_num)
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CALL trexio_error(rc)
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rc = trexio_read_mo_num(f, mo_num)
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CALL trexio_error(rc)
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rc = trexio_read_basis_shell_num(f, shell_num)
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CALL trexio_error(rc)
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rc = trexio_read_electron_up_num(f, electron_num(1))
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CALL trexio_error(rc)
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@ -1212,21 +1255,8 @@ CONTAINS
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END IF
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! broadcast information to all processors and allocate arrays
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CALL para_env%bcast(save_cartesian, para_env%source)
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CALL para_env%bcast(ao_num, para_env%source)
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CALL para_env%bcast(mo_num, para_env%source)
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CALL para_env%bcast(electron_num, para_env%source)
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CALL para_env%bcast(shell_num, para_env%source)
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IF (save_cartesian == 1) THEN
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CPABORT('Reading Cartesian AOs is not yet supported.')
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END IF
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! check that the number of AOs and shells is the same
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CALL get_qs_env(qs_env, qs_kind_set=kind_set)
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CALL get_qs_kind_set(kind_set, nsgf=nsgf, nshell=nshell)
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CPASSERT(ao_num == nsgf)
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CPASSERT(shell_num == nshell)
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! check that the number of MOs is the same
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CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
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@ -1242,13 +1272,11 @@ CONTAINS
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ALLOCATE (mo_energy(mo_num))
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ALLOCATE (mo_occupation(mo_num))
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ALLOCATE (mo_spin(mo_num))
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ALLOCATE (shell_ang_mom(shell_num))
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mo_coefficient(:, :) = 0.0_dp
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mo_energy(:) = 0.0_dp
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mo_occupation(:) = 0.0_dp
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mo_spin(:) = 0
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shell_ang_mom(:) = 0
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! read the MOs info
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IF (ionode) THEN
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@ -1275,12 +1303,6 @@ CONTAINS
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END IF
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rc = trexio_read_mo_spin(f, mo_spin)
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CALL trexio_error(rc)
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IF (myprint > medium_print_level) THEN
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WRITE (output_unit, "((T2,A))") 'TREXIO| Reading shell angular momenta...'
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END IF
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rc = trexio_read_basis_shell_ang_mom(f, shell_ang_mom)
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CALL trexio_error(rc)
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END IF
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! broadcast the data to all processors
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@ -1288,7 +1310,6 @@ CONTAINS
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CALL para_env%bcast(mo_energy, para_env%source)
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CALL para_env%bcast(mo_occupation, para_env%source)
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CALL para_env%bcast(mo_spin, para_env%source)
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CALL para_env%bcast(shell_ang_mom, para_env%source)
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! assume nspins and nmo_spin match the ones in the trexio file
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! reorder magnetic quantum number
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@ -1302,19 +1323,9 @@ CONTAINS
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mos_sgf(:, :) = 0.0_dp
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! we need to reorder the MOs according to CP2K convention
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! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
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! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
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i = 0
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DO ishell = 1, shell_num
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l = shell_ang_mom(ishell)
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DO k = 1, 2*l + 1
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! map from running index k: 1...2l+1 to magnetic quantum number m in TREXIO convention
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m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
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mos_sgf(i + l + 1 + m, :) = mo_coefficient(i + k, imo + 1:imo + nmo)
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END DO
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i = i + 2*l + 1
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DO i = 1, nsgf
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mos_sgf(i, :) = mo_coefficient(trexio_to_cp2k_ang_mom(i), imo + 1:imo + nmo)
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END DO
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CPASSERT(i == nsgf)
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IF (nspins == 1) THEN
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maxocc = 2.0_dp
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@ -1347,7 +1358,6 @@ CONTAINS
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DEALLOCATE (mo_energy)
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DEALLOCATE (mo_occupation)
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DEALLOCATE (mo_spin)
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! DEALLOCATE (shell_ang_mom)
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END IF ! if MOs should be read
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@ -1361,8 +1371,8 @@ CONTAINS
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! assuming that nsgf is the same as the number read from the dEdP file
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! TODO: once available in TREXIO, first read size and then allocate
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! in the same way done for the MOs
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ALLOCATE (dEdP(nsgf, nsgf))
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dEdP(:, :) = 0.0_dp
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ALLOCATE (temp(nsgf, nsgf))
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temp(:, :) = 0.0_dp
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! check if file exists and open it
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IF (ionode) THEN
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@ -1389,38 +1399,26 @@ CONTAINS
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END IF
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! Read the data matrix
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DO i = 1, nrows
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READ (unit_dE, *) (dEdP(i, j), j=1, ncols)
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READ (unit_dE, *) (temp(i, j), j=1, ncols)
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END DO
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CALL close_file(unit_number=unit_dE)
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END IF
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! send data to all processes
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CALL para_env%bcast(dEdP, para_env%source)
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! AO order map from TREXIO to CP2K convention
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! from m = 0, +1, -1, +2, -2, ..., +l, -l of TREXIO
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! to m = -l, -l+1, ..., 0, ..., l-1, l of CP2K
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ALLOCATE (trexio_to_cp2k_ang_mom(nsgf))
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i = 0
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DO ishell = 1, shell_num
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l = shell_ang_mom(ishell)
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DO k = 1, 2*l + 1
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m = (-1)**k*FLOOR(REAL(k, KIND=dp)/2.0_dp)
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trexio_to_cp2k_ang_mom(i + l + 1 + m) = i + k
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END DO
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i = i + 2*l + 1
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END DO
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CPASSERT(i == nsgf)
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CALL para_env%bcast(temp, para_env%source)
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! Reshuffle
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ALLOCATE (temp(nsgf, nsgf))
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temp(:, :) = dEdP(:, :)
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ALLOCATE (dEdP(nsgf, nsgf))
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dEdP(:, :) = 0.0_dp
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! Reorder rows and columns according to trexio_to_cp2k_ang_mom mapping
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DO j = 1, nsgf
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DO i = 1, nsgf
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dEdP(trexio_to_cp2k_ang_mom(i), trexio_to_cp2k_ang_mom(j)) = temp(i, j)
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! either this
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dEdP(i, j) = temp(trexio_to_cp2k_ang_mom(i), trexio_to_cp2k_ang_mom(j))
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! or this
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! dEdP(cp2k_to_trexio_ang_mom(i), cp2k_to_trexio_ang_mom(j)) = temp(i, j)
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END DO
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END DO
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@ -1451,12 +1449,12 @@ CONTAINS
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CALL dbcsr_iterator_stop(iter)
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END DO
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DEALLOCATE (dEdP)
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END IF ! finished reading energy derivatives
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! Clean up
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IF (ALLOCATED(shell_ang_mom)) DEALLOCATE (shell_ang_mom)
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IF (ALLOCATED(trexio_to_cp2k_ang_mom)) DEALLOCATE (trexio_to_cp2k_ang_mom)
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IF (ALLOCATED(dEdP)) DEALLOCATE (dEdP)
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! Close the TREXIO file
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IF (ionode) THEN
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