TABLE OF CONTENTS
- ABINIT/m_pawtab
- m_pawtab/pawtab_bcast
- m_pawtab/pawtab_free_0D
- m_pawtab/pawtab_free_1D
- m_pawtab/pawtab_nullify_0D
- m_pawtab/pawtab_nullify_1D
- m_pawtab/pawtab_print
- m_pawtab/pawtab_set_flags_0D
- m_pawtab/pawtab_set_flags_1D
- m_pawtab/pawtab_type
- m_pawtab/wvlpaw_allocate
- m_pawtab/wvlpaw_free
- m_pawtab/wvlpaw_nullify
- m_pawtab/wvlpaw_rholoc_free
- m_pawtab/wvlpaw_rholoc_nullify
- m_pawtab/wvlpaw_rholoc_type
- m_pawtab/wvlpaw_type
- m_pawtap/pawtab_get_lsize
ABINIT/m_pawtab [ Modules ]
NAME
m_pawtab
FUNCTION
This module contains the definition of the pawtab_type structured datatype, as well as related functions and methods. pawtab_type variables define TABulated data for PAW (from pseudopotential)
COPYRIGHT
Copyright (C) 2013-2024 ABINIT group (MT) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
NOTES
FOR DEVELOPPERS: in order to preserve the portability of libPAW library, please consult ~abinit/src/??_libpaw/libpaw-coding-rules.txt
SOURCE
22 #include "libpaw.h" 23 24 MODULE m_pawtab 25 26 USE_DEFS 27 USE_MSG_HANDLING 28 USE_MPI_WRAPPERS 29 USE_MEMORY_PROFILING 30 31 implicit none 32 33 private
m_pawtab/pawtab_bcast [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_bcast
FUNCTION
Communicate pawtab data to all processors
INPUTS
comm_mpi= communicator used to broadcast data
[only_from_file]= (optional, default=FALSE)
If true, only data obtained at the level of the reading
of the PAW dataset file are broadcasted
SIDE EFFECTS
pawtab=<type pawtab_type>=a pawtab datastructure
SOURCE
1434 subroutine pawtab_bcast(pawtab,comm_mpi,only_from_file) 1435 1436 !Arguments ------------------------------------ 1437 !scalars 1438 integer,intent(in) :: comm_mpi 1439 logical,optional,intent(in) :: only_from_file 1440 type(pawtab_type),intent(inout) :: pawtab 1441 1442 !Local variables------------------------------- 1443 !scalars 1444 integer :: ierr,ii,me,nn_dpr,nn_dpr_arr,nn_int,nn_int_arr 1445 integer :: siz_indklmn,siz_indlmn,siz_klmntomn,siz_kmix,siz_lnproju,siz_orbitals 1446 integer :: siz_coredens,siz_coretau,siz_dij0,siz_dltij,siz_dshpfunc,siz_eijkl,siz_eijkl_sr 1447 integer :: siz_euijkl,siz_euij_fll,siz_fk,siz_gammaij,siz_gnorm,siz_fock,siz_kij 1448 integer :: siz_nabla_ij,siz_nabla_im_ij,siz_nablaphi,siz_phi,siz_phiphj,siz_phiphjint 1449 integer :: siz_ph0phiint,siz_qgrid_shp,siz_qijl,siz_rad_for_spline,siz_rhoij0 1450 integer :: siz_shape_alpha,siz_shape_q,siz_shapefunc,siz_shapefncg,siz_sij,siz_tcoredens 1451 integer :: siz_tcoretau,siz_tcorespl,siz_tcoretauspl,siz_tnablaphi,siz_tphi,siz_tphitphj 1452 integer :: siz_tproj,siz_tvalespl,siz_vee,siz_vex,siz_vhtnzc,siz_vhnzc,siz_vminushalf 1453 integer :: siz_zioneff,siz_wvlpaw,siz_wvl_pngau,siz_wvl_parg,siz_wvl_pfac 1454 integer :: siz_wvl_rholoc_rad,siz_wvl_rholoc_d,sz1,sz2 1455 logical :: full_broadcast 1456 character (len=500) :: msg,msg0 1457 !arrays 1458 integer :: nn(4) 1459 integer,allocatable :: list_int(:) 1460 real(dp),allocatable :: list_dpr(:) 1461 1462 !************************************************************************* 1463 1464 me=xmpi_comm_rank(comm_mpi) 1465 full_broadcast=.true.;if (present(only_from_file)) full_broadcast=(.not.only_from_file) 1466 1467 nn_int=0 ; nn_int_arr=0 ; nn_dpr=0 ; nn_dpr_arr=0 1468 1469 !========================================================================= 1470 !Compute the amount of data to communicate 1471 !========================================================================= 1472 1473 if (me==0) then 1474 msg='' 1475 1476 !Integers (read from psp file) 1477 !------------------------------------------------------------------------- 1478 ! basis_size,has_coretau,has_fock,has_kij,has_shapefncg,has_nabla,has_nablaphi,has_tproj 1479 ! has_tvale,has_vhtnzc,has_vhnzc,has_vminushalf,has_wvl,ij_size,l_size,lmn_size,lmn2_size 1480 ! mesh_size,partialwave_mesh_size,core_mesh_size,coretau_mesh_size,vminus_mesh_size 1481 ! tnvale_mesh_size,mqgrid,shape_lambda,shape_type,usetcore,usexcnhat 1482 nn_int=nn_int+28 1483 1484 !Integers (depending on the parameters of the calculation) 1485 !------------------------------------------------------------------------- 1486 ! ij_proj,lcut_size,lexexch,lmnmix_sz,lpawu,mqgrid_shp,nproju,useexexch,usepawu,usepotzero, 1487 ! option_interaction_pawu,usespnorb 1488 if (full_broadcast) nn_int=nn_int+12 1489 1490 !Reals (read from psp file) 1491 !------------------------------------------------------------------------- 1492 ! beta,dncdq0,d2ncdq0,dnvdq0,dtaucdq0,ex_cc,exccore,lamb_shielding,rpaw,rshp,rcore,rcoretau,shape_sigma 1493 nn_dpr=nn_dpr+13 1494 1495 !Reals (depending on the parameters of the calculation) 1496 !------------------------------------------------------------------------- 1497 ! exchmix,f4of2_sla,f6of2_sla,jpawu,upawu 1498 if (full_broadcast) nn_dpr=nn_dpr+5 1499 1500 !Integers arrays (read from psp file) 1501 !------------------------------------------------------------------------- 1502 siz_indlmn=0 ; siz_orbitals=0 1503 nn_int=nn_int+2 1504 if (allocated(pawtab%indlmn)) then 1505 siz_indlmn=size(pawtab%indlmn) !(6,lmn_size) 1506 if (siz_indlmn/=6*pawtab%lmn_size) msg=trim(msg)//' indlmn' 1507 nn_int_arr=nn_int_arr+siz_indlmn 1508 end if 1509 if (allocated(pawtab%orbitals)) then 1510 siz_orbitals=size(pawtab%orbitals) !(basis_size) 1511 if (siz_orbitals/=pawtab%basis_size) msg=trim(msg)//' orbitals' 1512 nn_int_arr=nn_int_arr+siz_orbitals 1513 end if 1514 1515 !Integers arrays (depending on the parameters of the calculation) 1516 !------------------------------------------------------------------------- 1517 siz_indklmn=0 ; siz_klmntomn=0 ; siz_kmix=0 ; siz_lnproju=0 1518 if (full_broadcast) then 1519 nn_int=nn_int+4 1520 if (allocated(pawtab%indklmn)) then 1521 siz_indklmn=size(pawtab%indklmn) !(6,lmn2_size) 1522 if (siz_indklmn/=8*pawtab%lmn2_size) msg=trim(msg)//' indklmn' 1523 nn_int_arr=nn_int_arr+siz_indklmn 1524 end if 1525 if (allocated(pawtab%klmntomn)) then 1526 siz_klmntomn=size(pawtab%klmntomn) !(4,lmn2_size) 1527 if (siz_klmntomn/=4*pawtab%lmn2_size) msg=trim(msg)//' klmntomn' 1528 nn_int_arr=nn_int_arr+siz_klmntomn 1529 end if 1530 if (allocated(pawtab%kmix)) then 1531 siz_kmix=size(pawtab%kmix) !(lmnmix_sz) 1532 if (siz_kmix/=6*pawtab%lmnmix_sz) msg=trim(msg)//' kmix' 1533 nn_int_arr=nn_int_arr+siz_kmix 1534 end if 1535 if (allocated(pawtab%lnproju)) then 1536 siz_lnproju=size(pawtab%lnproju) !(nproju) 1537 if (siz_lnproju/=pawtab%nproju) msg=trim(msg)//' lnproju' 1538 nn_int_arr=nn_int_arr+siz_lnproju 1539 end if 1540 end if ! full_broadcast 1541 1542 !Reals arrays (read from psp file) 1543 !------------------------------------------------------------------------- 1544 siz_coredens=0 ; siz_coretau=0 ; siz_dij0=0 ; siz_kij=0 ; siz_fock=0 1545 siz_phi=0 ; siz_rhoij0=0 ; siz_shape_alpha=0 1546 siz_shape_q=0 ; siz_shapefunc=0 ; siz_tcoredens=0; siz_tcoretau=0 1547 siz_tcorespl=0 ; siz_tcoretauspl=0; siz_tphi=0 ; siz_tproj=0 1548 siz_tvalespl=0 ; siz_vhtnzc=0 ; siz_vhnzc=0 ; siz_vminushalf=0 1549 nn_int=nn_int+20 1550 1551 if (allocated(pawtab%coredens)) then 1552 siz_coredens=size(pawtab%coredens) !(core_mesh_size) 1553 if (siz_coredens/=pawtab%core_mesh_size) & 1554 & msg=trim(msg)//' coredens' 1555 nn_dpr=nn_dpr+siz_coredens 1556 end if 1557 if (allocated(pawtab%coretau)) then 1558 siz_coretau=size(pawtab%coretau) !(coretau_mesh_size) 1559 if (siz_coretau/=pawtab%coretau_mesh_size) & 1560 & msg=trim(msg)//' coretau' 1561 nn_dpr=nn_dpr+siz_coretau 1562 end if 1563 if (allocated(pawtab%dij0)) then 1564 siz_dij0=size(pawtab%dij0) !(lmn2_size) 1565 if (siz_dij0/=pawtab%lmn2_size) msg=trim(msg)//' dij0' 1566 nn_dpr=nn_dpr+siz_dij0 1567 end if 1568 if (allocated(pawtab%ex_cvij)) then 1569 siz_fock=size(pawtab%ex_cvij) !(lmn2_size) 1570 if (siz_fock/=pawtab%lmn2_size) msg=trim(msg)//' fock' 1571 nn_dpr=nn_dpr+siz_fock 1572 end if 1573 if (allocated(pawtab%kij)) then 1574 siz_kij=size(pawtab%kij) !(lmn2_size) 1575 if (siz_kij/=pawtab%lmn2_size) msg=trim(msg)//' kij' 1576 nn_dpr=nn_dpr+siz_kij 1577 end if 1578 if (allocated(pawtab%phi)) then 1579 siz_phi=size(pawtab%phi) !(partialwave_mesh_size, basis_size) 1580 if (siz_phi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' phi' 1581 nn_dpr=nn_dpr+siz_phi 1582 end if 1583 if (allocated(pawtab%rhoij0)) then 1584 siz_rhoij0=size(pawtab%rhoij0) !(lmn2_size) 1585 if (siz_rhoij0/=pawtab%lmn2_size) msg=trim(msg)//' rhoij0' 1586 nn_dpr=nn_dpr+siz_rhoij0 1587 end if 1588 if (allocated(pawtab%shape_alpha)) then 1589 siz_shape_alpha=size(pawtab%shape_alpha) !(2,l_size) 1590 if (siz_shape_alpha/=pawtab%l_size*2) msg=trim(msg)//' shape_alpha' 1591 nn_dpr=nn_dpr+siz_shape_alpha 1592 end if 1593 if (allocated(pawtab%shape_q)) then 1594 siz_shape_q=size(pawtab%shape_q) !(2,l_size) 1595 if (siz_shape_q/=pawtab%l_size*2) msg=trim(msg)//' shape_q' 1596 nn_dpr=nn_dpr+siz_shape_q 1597 end if 1598 if (allocated(pawtab%shapefunc)) then 1599 siz_shapefunc=size(pawtab%shapefunc) !(mesh_size,l_size) 1600 if (siz_shapefunc/=pawtab%mesh_size*pawtab%l_size) msg=trim(msg)//' shapefunc' 1601 nn_dpr=nn_dpr+siz_shapefunc 1602 end if 1603 if (allocated(pawtab%tcoredens)) then 1604 siz_tcoredens=size(pawtab%tcoredens) !(core_mesh_size,1 or 6) 1605 if (siz_tcoredens/=pawtab%core_mesh_size.and.siz_tcoredens/=6*pawtab%core_mesh_size) & 1606 & msg=trim(msg)//' tcoredens' 1607 nn_dpr=nn_dpr+siz_tcoredens 1608 end if 1609 if (allocated(pawtab%tcoretau)) then 1610 siz_tcoretau=size(pawtab%tcoretau) !(coretau_mesh_size,1) 1611 if (siz_tcoretau/=pawtab%coretau_mesh_size) & 1612 & msg=trim(msg)//' tcoretau' 1613 nn_dpr=nn_dpr+siz_tcoretau 1614 end if 1615 if (allocated(pawtab%tcorespl)) then 1616 siz_tcorespl=size(pawtab%tcorespl) !(mqgrid,2) 1617 if (siz_tcorespl/=pawtab%mqgrid*2) msg=trim(msg)//' tcorespl' 1618 nn_dpr=nn_dpr+siz_tcorespl 1619 end if 1620 if (allocated(pawtab%tcoretauspl)) then 1621 siz_tcoretauspl=size(pawtab%tcoretauspl) !(mqgrid,2) 1622 if (siz_tcoretauspl/=pawtab%mqgrid*2.and.siz_tcoretauspl/=0) msg=trim(msg)//' tcoretauspl' 1623 nn_dpr=nn_dpr+siz_tcoretauspl 1624 end if 1625 if (allocated(pawtab%tphi)) then 1626 siz_tphi=size(pawtab%tphi) !(partialwave_mesh_size, basis_size) 1627 if (siz_tphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' tphi' 1628 nn_dpr=nn_dpr+siz_tphi 1629 end if 1630 if (allocated(pawtab%tproj)) then 1631 siz_tproj=size(pawtab%tproj) !(???,basis_size) 1632 if (mod(siz_tproj,pawtab%basis_size)/=0) msg=trim(msg)//' tproj' 1633 nn_dpr=nn_dpr+siz_tproj 1634 end if 1635 if (allocated(pawtab%tvalespl)) then 1636 siz_tvalespl=size(pawtab%tvalespl) !(mqgrid or mesh_size or tnvale_mesh_size,2) 1637 if (siz_tvalespl/=2*pawtab%mqgrid.and.siz_tvalespl/=2*pawtab%mesh_size.and. & 1638 & siz_tvalespl/=2*pawtab%tnvale_mesh_size) msg=trim(msg)//' tvalespl' 1639 nn_dpr=nn_dpr+siz_tvalespl 1640 end if 1641 if (allocated(pawtab%vhtnzc)) then 1642 siz_vhtnzc=size(pawtab%vhtnzc) !(mesh_size) 1643 if (siz_vhtnzc/=pawtab%mesh_size) msg=trim(msg)//' vhtnzc' 1644 nn_dpr=nn_dpr+siz_vhtnzc 1645 end if 1646 if (allocated(pawtab%vhnzc)) then 1647 siz_vhnzc=size(pawtab%vhnzc) !(mesh_size) 1648 if (siz_vhnzc/=pawtab%mesh_size) msg=trim(msg)//' vhnzc' 1649 nn_dpr=nn_dpr+siz_vhnzc 1650 end if 1651 if (allocated(pawtab%vminushalf)) then 1652 siz_vminushalf=size(pawtab%vminushalf) !(mesh_size) 1653 if (siz_vminushalf/=pawtab%vminus_mesh_size) msg=trim(msg)//' vvminushalf' 1654 nn_dpr=nn_dpr+siz_vminushalf 1655 end if 1656 1657 !Reals arrays (depending on the parameters of the calculation) 1658 !------------------------------------------------------------------------- 1659 siz_dltij=0 ; siz_dshpfunc=0 1660 siz_eijkl=0 ; siz_eijkl_sr=0 ; siz_euijkl=0 ; siz_euij_fll=0 1661 siz_fk=0 ; siz_gammaij=0 ; siz_gnorm=0 1662 siz_nabla_ij=0 ; siz_nabla_im_ij=0 1663 siz_nablaphi=0 ; siz_phiphj=0 ; siz_phiphjint=0 ; siz_ph0phiint=0 1664 siz_qgrid_shp=0; siz_qijl=0 ; siz_rad_for_spline=0 1665 siz_shapefncg=0; siz_sij=0 ; siz_tnablaphi=0 ; siz_tphitphj=0 1666 siz_vee=0 ; siz_vex=0 ; siz_zioneff=0 1667 if (full_broadcast) then 1668 nn_int=nn_int+25 1669 if (allocated(pawtab%dltij)) then 1670 siz_dltij=size(pawtab%dltij) !(lmn2_size) 1671 if (siz_dltij/=pawtab%lmn2_size) msg=trim(msg)//' dltij' 1672 nn_dpr=nn_dpr+siz_dltij 1673 end if 1674 if (allocated(pawtab%dshpfunc)) then 1675 siz_dshpfunc=size(pawtab%dshpfunc) !(mesh_size,l_size,4) 1676 if (siz_dshpfunc/=pawtab%mesh_size*pawtab%l_size*4) msg=trim(msg)//' dshpfunc' 1677 nn_dpr=nn_dpr+siz_dshpfunc 1678 end if 1679 if (allocated(pawtab%eijkl)) then 1680 siz_eijkl=size(pawtab%eijkl) !(lmn2_size,lmn2_size) 1681 if (siz_eijkl/=pawtab%lmn2_size*pawtab%lmn2_size) msg=trim(msg)//' eijkl' 1682 nn_dpr=nn_dpr+siz_eijkl 1683 end if 1684 if (allocated(pawtab%eijkl_sr)) then 1685 siz_eijkl_sr=size(pawtab%eijkl_sr) !(lmn2_size,lmn2_size) 1686 if (siz_eijkl_sr/=pawtab%lmn2_size*pawtab%lmn2_size) msg=trim(msg)//' eijkl_sr' 1687 nn_dpr=nn_dpr+siz_eijkl_sr 1688 end if 1689 if (allocated(pawtab%euijkl)) then 1690 siz_euijkl=size(pawtab%euijkl) !(3,lmn_size,lmn_size,lmn_size,lmn_size) 1691 if (siz_euijkl/=3*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size) msg=trim(msg)//' euijkl' 1692 nn_dpr=nn_dpr+siz_euijkl 1693 end if 1694 if (allocated(pawtab%euij_fll)) then 1695 siz_euij_fll=size(pawtab%euij_fll) !(2,2,lmn_size,lmn_size,lmn_size,lmn_size) 1696 if (siz_euij_fll/=4*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size*pawtab%lmn_size) msg=trim(msg)//' euij_fll' 1697 nn_dpr=nn_dpr+siz_euij_fll 1698 end if 1699 if (allocated(pawtab%fk)) then 1700 siz_fk=size(pawtab%fk) !(6,4) 1701 if (siz_fk/=24) msg=trim(msg)//' fk' 1702 nn_dpr=nn_dpr+siz_fk 1703 end if 1704 if (allocated(pawtab%gammaij)) then 1705 siz_gammaij=size(pawtab%gammaij) !(l_size) 1706 if (siz_gammaij/=pawtab%l_size) msg=trim(msg)//' gammaij' 1707 nn_dpr=nn_dpr+siz_gammaij 1708 end if 1709 if (allocated(pawtab%gnorm)) then 1710 siz_gnorm=size(pawtab%gnorm) !(l_size) 1711 if (siz_gnorm/=pawtab%l_size) msg=trim(msg)//' gnorm' 1712 nn_dpr=nn_dpr+siz_gnorm 1713 end if 1714 if (allocated(pawtab%nabla_ij)) then 1715 siz_nabla_ij=size(pawtab%nabla_ij) !(3,lmn_size,lmn_size) 1716 if (siz_nabla_ij/=pawtab%lmn_size) msg=trim(msg)//' nabla_ij' 1717 nn_dpr=nn_dpr+siz_nabla_ij 1718 end if 1719 if (allocated(pawtab%nabla_im_ij)) then 1720 siz_nabla_im_ij=size(pawtab%nabla_im_ij) !(3,lmn_size,lmn_size) 1721 if (siz_nabla_im_ij/=pawtab%lmn_size) msg=trim(msg)//' nabla_im_ij' 1722 nn_dpr=nn_dpr+siz_nabla_im_ij 1723 end if 1724 if (allocated(pawtab%nablaphi)) then 1725 siz_phi=size(pawtab%nablaphi) !(partialwave_mesh_size, basis_size) 1726 if (siz_nablaphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' nablaphi' 1727 nn_dpr=nn_dpr+siz_nablaphi 1728 end if 1729 if (allocated(pawtab%phiphj)) then 1730 siz_phiphj=size(pawtab%phiphj) !(mesh_size,ij_size) 1731 if (siz_phiphj/=pawtab%mesh_size*pawtab%ij_size) msg=trim(msg)//' phiphj' 1732 nn_dpr=nn_dpr+siz_phiphj 1733 end if 1734 if (allocated(pawtab%phiphjint)) then 1735 siz_phiphjint=size(pawtab%phiphjint) !(ij_proj) 1736 if (siz_phiphjint/=pawtab%ij_proj) msg=trim(msg)//' phiphjint' 1737 nn_dpr=nn_dpr+siz_phiphjint 1738 end if 1739 if (allocated(pawtab%ph0phiint)) then 1740 siz_ph0phiint=size(pawtab%ph0phiint) !(ij_proj) 1741 if (siz_ph0phiint/=pawtab%ij_proj) msg=trim(msg)//' ph0phiint' 1742 nn_dpr=nn_dpr+siz_ph0phiint 1743 end if 1744 if (allocated(pawtab%qgrid_shp)) then 1745 siz_qgrid_shp=size(pawtab%qgrid_shp) !(mqgrid_shp) 1746 if (siz_qgrid_shp/=pawtab%mqgrid_shp) msg=trim(msg)//' qgrid_shp' 1747 nn_dpr=nn_dpr+siz_qgrid_shp 1748 end if 1749 if (allocated(pawtab%qijl)) then 1750 siz_qijl=size(pawtab%qijl) !(l_size**2,lmn2_size) 1751 if (siz_qijl/=pawtab%l_size**2*pawtab%lmn2_size) msg=trim(msg)//' qijl' 1752 nn_dpr=nn_dpr+siz_qijl 1753 end if 1754 if (allocated(pawtab%rad_for_spline)) then 1755 siz_rad_for_spline=size(pawtab%rad_for_spline) !(mesh_size) 1756 if (siz_rad_for_spline/=pawtab%mesh_size) msg=trim(msg)//' rad_for_spline' 1757 nn_dpr=nn_dpr+siz_rad_for_spline 1758 end if 1759 if (allocated(pawtab%shapefncg)) then 1760 siz_shapefncg=size(pawtab%shapefncg) !(mqgrid_shp,2,l_size) 1761 if (siz_shapefncg/=2*pawtab%mqgrid_shp*pawtab%l_size) msg=trim(msg)//' shapefncg' 1762 nn_dpr=nn_dpr+siz_shapefncg 1763 end if 1764 if (allocated(pawtab%sij)) then 1765 siz_sij=size(pawtab%sij) !(lmn2_size) 1766 if (siz_sij/=pawtab%lmn2_size) msg=trim(msg)//' sij' 1767 nn_dpr=nn_dpr+siz_sij 1768 end if 1769 if (allocated(pawtab%tnablaphi)) then 1770 siz_tnablaphi=size(pawtab%tnablaphi) !(partialwave_mesh_size, basis_size) 1771 if (siz_tnablaphi/=pawtab%partialwave_mesh_size*pawtab%basis_size) msg=trim(msg)//' tnablaphi' 1772 nn_dpr=nn_dpr+siz_tnablaphi 1773 end if 1774 if (allocated(pawtab%tphitphj)) then 1775 siz_tphitphj=size(pawtab%tphitphj) !(mesh_size,ij_size) 1776 if (siz_tphitphj/=pawtab%mesh_size*pawtab%ij_size) msg=trim(msg)//' tphitphj' 1777 nn_dpr=nn_dpr+siz_tphitphj 1778 end if 1779 if (allocated(pawtab%vee)) then 1780 siz_vee=size(pawtab%vee) !(2*lpawu+1,2*lpawu+1,2*lpawu+1,2*lpawu+1) 1781 if (siz_vee/=(2*pawtab%lpawu+1)**4) msg=trim(msg)//' vee' 1782 nn_dpr=nn_dpr+siz_vee 1783 end if 1784 if (allocated(pawtab%vex)) then 1785 siz_vex=size(pawtab%vex) !(2*lexexch+1,2*lexexch+1,2*lexexch+1,2*lexexch+1,4) 1786 if (siz_vex/=4*(2*pawtab%lpawu+1)**4) msg=trim(msg)//' vex' 1787 nn_dpr=nn_dpr+siz_vex 1788 end if 1789 if (allocated(pawtab%zioneff)) then 1790 siz_zioneff=size(pawtab%zioneff) !(ij_proj) 1791 if (siz_zioneff/=pawtab%ij_proj) msg=trim(msg)//' zioneff' 1792 nn_dpr=nn_dpr+siz_zioneff 1793 end if 1794 end if ! full_broadcast 1795 1796 !Datastructures (read from psp file) 1797 !------------------------------------------------------------------------- 1798 siz_wvl_pngau=0 ; siz_wvl_parg=0 ; siz_wvl_pfac=0 1799 siz_wvl_rholoc_rad=0 ; siz_wvl_rholoc_d=0 1800 siz_wvlpaw=0 1801 nn_int=nn_int+1 1802 if (associated(pawtab%wvl)) then 1803 siz_wvlpaw=1 1804 nn_int=nn_int+3 1805 ! wvl%npspcode_init_guess,wvl%ptotgau 1806 nn_int=nn_int+2 1807 if (allocated(pawtab%wvl%pngau)) then 1808 siz_wvl_pngau=size(pawtab%wvl%pngau) !(basis_size) 1809 if (siz_wvl_pngau/=pawtab%basis_size) msg=trim(msg)//' wvl_pngau' 1810 nn_int_arr=nn_int_arr+siz_wvl_pngau 1811 end if 1812 if (allocated(pawtab%wvl%parg)) then 1813 siz_wvl_parg=size(pawtab%wvl%parg) !(2,ptotgau) 1814 if (siz_wvl_parg/=2*pawtab%wvl%ptotgau) msg=trim(msg)//' wvl_parg' 1815 nn_dpr_arr=nn_dpr_arr+siz_wvl_parg 1816 end if 1817 if (allocated(pawtab%wvl%pfac)) then 1818 siz_wvl_pfac=size(pawtab%wvl%pfac ) !(2,ptotgau) 1819 if (siz_wvl_pfac/=2*pawtab%wvl%ptotgau) msg=trim(msg)//' wvl_pfac' 1820 nn_dpr_arr=nn_dpr_arr+siz_wvl_pfac 1821 end if 1822 ! wvl%rholoc%msz 1823 nn_int=nn_int+3 1824 if (pawtab%wvl%rholoc%msz>0) then 1825 if (allocated(pawtab%wvl%rholoc%rad)) then 1826 siz_wvl_rholoc_rad=size(pawtab%wvl%rholoc%rad) !(msz) 1827 if (siz_wvl_rholoc_rad/=pawtab%wvl%rholoc%msz) msg=trim(msg)//' wvl_rholoc_rad' 1828 nn_dpr_arr=nn_dpr_arr+siz_wvl_rholoc_rad 1829 end if 1830 if (allocated(pawtab%wvl%rholoc%d)) then 1831 siz_wvl_rholoc_d=size(pawtab%wvl%rholoc%d) !(msz,4) 1832 if (siz_wvl_rholoc_d/=4*pawtab%wvl%rholoc%msz) msg=trim(msg)//' wvl_rholoc_d' 1833 nn_dpr_arr=nn_dpr_arr+siz_wvl_rholoc_d 1834 end if 1835 end if 1836 end if 1837 1838 !Datastructures (depending on the parameters of the calculation) 1839 !------------------------------------------------------------------------- 1840 ! Nothing 1841 1842 ! Are the sizes OK ? 1843 if (trim(msg)/='') then 1844 write(msg0,'(3a)') & 1845 & 'There is a problem with the size of the following array(s):',ch10,trim(msg) 1846 LIBPAW_BUG(msg0) 1847 end if 1848 1849 end if ! me=0 1850 1851 !Broadcast the sizes of buffers 1852 !========================================================================= 1853 1854 if (me==0) then 1855 nn(1)=nn_int ; nn(2)=nn_int_arr 1856 nn(3)=nn_dpr ; nn(4)=nn_dpr_arr 1857 end if 1858 call xmpi_bcast(nn,0,comm_mpi,ierr) 1859 if (me/=0) then 1860 nn_int=nn(1) ; nn_int_arr=nn(2) 1861 nn_dpr=nn(3) ; nn_dpr_arr=nn(4) 1862 end if 1863 1864 !Broadcast all the integer: sizes, integer scalars, integer arrays 1865 !========================================================================= 1866 1867 LIBPAW_ALLOCATE(list_int,(nn_int+nn_int_arr)) 1868 1869 !Fill the buffer of the sender 1870 !------------------------------------------------------------------------- 1871 if (me==0) then 1872 ii=1 1873 1874 !First the data read from a psp file 1875 !................................... 1876 1877 !Sizes of arrays (read from psp file) 1878 list_int(ii)=siz_indlmn ;ii=ii+1 1879 list_int(ii)=siz_orbitals ;ii=ii+1 1880 list_int(ii)=siz_coredens ;ii=ii+1 1881 list_int(ii)=siz_coretau ;ii=ii+1 1882 list_int(ii)=siz_dij0 ;ii=ii+1 1883 list_int(ii)=siz_kij ;ii=ii+1 1884 list_int(ii)=siz_fock ;ii=ii+1 1885 list_int(ii)=siz_phi ;ii=ii+1 1886 list_int(ii)=siz_rhoij0 ;ii=ii+1 1887 list_int(ii)=siz_shape_alpha ;ii=ii+1 1888 list_int(ii)=siz_shape_q ;ii=ii+1 1889 list_int(ii)=siz_shapefunc ;ii=ii+1 1890 list_int(ii)=siz_tcoredens ;ii=ii+1 1891 list_int(ii)=siz_tcoretau ;ii=ii+1 1892 list_int(ii)=siz_tcorespl ;ii=ii+1 1893 list_int(ii)=siz_tcoretauspl ;ii=ii+1 1894 list_int(ii)=siz_tphi ;ii=ii+1 1895 list_int(ii)=siz_tproj ;ii=ii+1 1896 list_int(ii)=siz_tvalespl ;ii=ii+1 1897 list_int(ii)=siz_vhtnzc ;ii=ii+1 1898 list_int(ii)=siz_vhnzc ;ii=ii+1 1899 list_int(ii)=siz_vminushalf ;ii=ii+1 1900 list_int(ii)=siz_wvlpaw ;ii=ii+1 1901 !Integers (read from psp file) 1902 list_int(ii)=pawtab%basis_size ;ii=ii+1 1903 list_int(ii)=pawtab%has_fock ;ii=ii+1 1904 list_int(ii)=pawtab%has_kij ;ii=ii+1 1905 list_int(ii)=pawtab%has_shapefncg ;ii=ii+1 1906 list_int(ii)=pawtab%has_nabla ;ii=ii+1 1907 list_int(ii)=pawtab%has_nablaphi ; ii=ii+1 1908 list_int(ii)=pawtab%has_tproj ;ii=ii+1 1909 list_int(ii)=pawtab%has_tvale ;ii=ii+1 1910 list_int(ii)=pawtab%has_coretau ;ii=ii+1 1911 list_int(ii)=pawtab%has_vhtnzc ;ii=ii+1 1912 list_int(ii)=pawtab%has_vhnzc ;ii=ii+1 1913 list_int(ii)=pawtab%has_vminushalf ;ii=ii+1 1914 list_int(ii)=pawtab%has_wvl ;ii=ii+1 1915 list_int(ii)=pawtab%ij_size ;ii=ii+1 1916 list_int(ii)=pawtab%l_size ;ii=ii+1 1917 list_int(ii)=pawtab%lmn_size ;ii=ii+1 1918 list_int(ii)=pawtab%lmn2_size ;ii=ii+1 1919 list_int(ii)=pawtab%mesh_size ;ii=ii+1 1920 list_int(ii)=pawtab%partialwave_mesh_size ;ii=ii+1 1921 list_int(ii)=pawtab%core_mesh_size ;ii=ii+1 1922 list_int(ii)=pawtab%coretau_mesh_size ;ii=ii+1 1923 list_int(ii)=pawtab%vminus_mesh_size ;ii=ii+1 1924 list_int(ii)=pawtab%tnvale_mesh_size ;ii=ii+1 1925 list_int(ii)=pawtab%mqgrid ;ii=ii+1 1926 list_int(ii)=pawtab%shape_lambda ;ii=ii+1 1927 list_int(ii)=pawtab%shape_type ;ii=ii+1 1928 list_int(ii)=pawtab%usetcore ;ii=ii+1 1929 list_int(ii)=pawtab%usexcnhat ;ii=ii+1 1930 !Integer arrays (read from psp file) 1931 if (siz_indlmn>0) then 1932 list_int(ii:ii+siz_indlmn-1)=reshape(pawtab%indlmn,(/siz_indlmn/)) 1933 ii=ii+siz_indlmn 1934 end if 1935 if (siz_orbitals>0) then 1936 list_int(ii:ii+siz_orbitals-1)=pawtab%orbitals(1:siz_orbitals) 1937 ii=ii+siz_orbitals 1938 end if 1939 !Integers in datastructures (read from psp file) 1940 if (siz_wvlpaw==1) then 1941 list_int(ii)=siz_wvl_pngau ;ii=ii+1 1942 list_int(ii)=siz_wvl_parg ;ii=ii+1 1943 list_int(ii)=siz_wvl_pfac ;ii=ii+1 1944 list_int(ii)=pawtab%wvl%npspcode_init_guess ;ii=ii+1 1945 list_int(ii)=pawtab%wvl%ptotgau ;ii=ii+1 1946 if (siz_wvl_pngau>0) then 1947 list_int(ii:ii+siz_wvl_pngau-1)=pawtab%wvl%pngau(1:siz_wvl_pngau) 1948 ii=ii+siz_wvl_pngau 1949 end if 1950 list_int(ii)=siz_wvl_rholoc_rad ;ii=ii+1 1951 list_int(ii)=siz_wvl_rholoc_d ;ii=ii+1 1952 list_int(ii)=pawtab%wvl%rholoc%msz ;ii=ii+1 1953 end if 1954 1955 !Then the data initialized later 1956 !................................... 1957 if (full_broadcast) then 1958 1959 !Sizes of arrays 1960 list_int(ii)=siz_indklmn ;ii=ii+1 1961 list_int(ii)=siz_klmntomn ;ii=ii+1 1962 list_int(ii)=siz_kmix ;ii=ii+1 1963 list_int(ii)=siz_lnproju ;ii=ii+1 1964 list_int(ii)=siz_dltij ;ii=ii+1 1965 list_int(ii)=siz_dshpfunc ;ii=ii+1 1966 list_int(ii)=siz_eijkl ;ii=ii+1 1967 list_int(ii)=siz_eijkl_sr ;ii=ii+1 1968 list_int(ii)=siz_euijkl ;ii=ii+1 1969 list_int(ii)=siz_euij_fll ;ii=ii+1 1970 list_int(ii)=siz_fk ;ii=ii+1 1971 list_int(ii)=siz_gammaij ;ii=ii+1 1972 list_int(ii)=siz_gnorm ;ii=ii+1 1973 list_int(ii)=siz_nabla_ij ;ii=ii+1 1974 list_int(ii)=siz_nabla_im_ij ;ii=ii+1 1975 list_int(ii)=siz_nablaphi; ii=ii+1 1976 list_int(ii)=siz_phiphj ;ii=ii+1 1977 list_int(ii)=siz_phiphjint ;ii=ii+1 1978 list_int(ii)=siz_ph0phiint ;ii=ii+1 1979 list_int(ii)=siz_qgrid_shp ;ii=ii+1 1980 list_int(ii)=siz_qijl ;ii=ii+1 1981 list_int(ii)=siz_rad_for_spline ;ii=ii+1 1982 list_int(ii)=siz_shapefncg ;ii=ii+1 1983 list_int(ii)=siz_sij ;ii=ii+1 1984 list_int(ii)=siz_tnablaphi; ii=ii+1 1985 list_int(ii)=siz_tphitphj ;ii=ii+1 1986 list_int(ii)=siz_vee ;ii=ii+1 1987 list_int(ii)=siz_vex ;ii=ii+1 1988 list_int(ii)=siz_zioneff ;ii=ii+1 1989 !Integers 1990 list_int(ii)=pawtab%ij_proj ;ii=ii+1 1991 list_int(ii)=pawtab%lcut_size ;ii=ii+1 1992 list_int(ii)=pawtab%lexexch ;ii=ii+1 1993 list_int(ii)=pawtab%lmnmix_sz ;ii=ii+1 1994 list_int(ii)=pawtab%lpawu ;ii=ii+1 1995 list_int(ii)=pawtab%mqgrid_shp ;ii=ii+1 1996 list_int(ii)=pawtab%nproju ;ii=ii+1 1997 list_int(ii)=pawtab%option_interaction_pawu ;ii=ii+1 1998 list_int(ii)=pawtab%useexexch ;ii=ii+1 1999 list_int(ii)=pawtab%usepawu ;ii=ii+1 2000 list_int(ii)=pawtab%usepotzero ;ii=ii+1 2001 list_int(ii)=pawtab%usespnorb ;ii=ii+1 2002 !Integer arrays 2003 if (siz_indklmn>0) then 2004 list_int(ii:ii+siz_indklmn-1)=reshape(pawtab%indklmn,(/siz_indklmn/)) 2005 ii=ii+siz_indklmn 2006 end if 2007 if (siz_klmntomn>0) then 2008 list_int(ii:ii+siz_klmntomn-1)=reshape(pawtab%klmntomn,(/siz_klmntomn/)) 2009 ii=ii+siz_klmntomn 2010 end if 2011 if (siz_kmix>0) then 2012 list_int(ii:ii+siz_kmix-1)=pawtab%kmix(1:siz_kmix) 2013 ii=ii+siz_kmix 2014 end if 2015 if (siz_lnproju>0) then 2016 list_int(ii:ii+siz_lnproju-1)=pawtab%lnproju(1:siz_lnproju) 2017 ii=ii+siz_lnproju 2018 end if 2019 end if ! full_broadcast 2020 ii=ii-1 2021 2022 if (ii/=nn_int+nn_int_arr) then 2023 msg='the number of loaded integers is not correct!' 2024 LIBPAW_BUG(msg) 2025 end if 2026 2027 end if ! me=0 2028 2029 !Perfom the communication 2030 !------------------------------------------------------------------------- 2031 2032 call xmpi_bcast(list_int,0,comm_mpi,ierr) 2033 2034 !Fill the receiver from the buffer 2035 !------------------------------------------------------------------------- 2036 if (me/=0) then 2037 ii=1 2038 2039 !First the data read from a psp file 2040 !................................... 2041 2042 !Sizes of arrays (read from psp file) 2043 siz_indlmn=list_int(ii) ;ii=ii+1 2044 siz_orbitals=list_int(ii) ;ii=ii+1 2045 siz_coredens=list_int(ii) ;ii=ii+1 2046 siz_coretau=list_int(ii) ;ii=ii+1 2047 siz_dij0=list_int(ii) ;ii=ii+1 2048 siz_kij=list_int(ii) ;ii=ii+1 2049 siz_fock=list_int(ii) ;ii=ii+1 2050 siz_phi=list_int(ii) ;ii=ii+1 2051 siz_rhoij0=list_int(ii) ;ii=ii+1 2052 siz_shape_alpha=list_int(ii) ;ii=ii+1 2053 siz_shape_q=list_int(ii) ;ii=ii+1 2054 siz_shapefunc=list_int(ii) ;ii=ii+1 2055 siz_tcoredens=list_int(ii) ;ii=ii+1 2056 siz_tcoretau=list_int(ii) ;ii=ii+1 2057 siz_tcorespl=list_int(ii) ;ii=ii+1 2058 siz_tcoretauspl=list_int(ii) ;ii=ii+1 2059 siz_tphi=list_int(ii) ;ii=ii+1 2060 siz_tproj=list_int(ii) ;ii=ii+1 2061 siz_tvalespl=list_int(ii) ;ii=ii+1 2062 siz_vhtnzc=list_int(ii) ;ii=ii+1 2063 siz_vhnzc=list_int(ii) ;ii=ii+1 2064 siz_vminushalf=list_int(ii) ;ii=ii+1 2065 siz_wvlpaw=list_int(ii) ;ii=ii+1 2066 !Integers (read from psp file) 2067 pawtab%basis_size=list_int(ii) ;ii=ii+1 2068 pawtab%has_fock=list_int(ii) ;ii=ii+1 2069 pawtab%has_kij=list_int(ii) ;ii=ii+1 2070 pawtab%has_shapefncg=list_int(ii) ;ii=ii+1 2071 pawtab%has_nabla=list_int(ii) ;ii=ii+1 2072 pawtab%has_nablaphi=list_int(ii) ; ii=ii+1 2073 pawtab%has_tproj=list_int(ii) ;ii=ii+1 2074 pawtab%has_tvale=list_int(ii) ;ii=ii+1 2075 pawtab%has_coretau=list_int(ii) ;ii=ii+1 2076 pawtab%has_vhtnzc=list_int(ii) ;ii=ii+1 2077 pawtab%has_vhnzc=list_int(ii) ;ii=ii+1 2078 pawtab%has_vminushalf=list_int(ii) ;ii=ii+1 2079 pawtab%has_wvl=list_int(ii) ;ii=ii+1 2080 pawtab%ij_size=list_int(ii) ;ii=ii+1 2081 pawtab%l_size=list_int(ii) ;ii=ii+1 2082 pawtab%lmn_size=list_int(ii) ;ii=ii+1 2083 pawtab%lmn2_size=list_int(ii) ;ii=ii+1 2084 pawtab%mesh_size=list_int(ii) ;ii=ii+1 2085 pawtab%partialwave_mesh_size=list_int(ii) ;ii=ii+1 2086 pawtab%core_mesh_size=list_int(ii) ;ii=ii+1 2087 pawtab%coretau_mesh_size=list_int(ii) ;ii=ii+1 2088 pawtab%vminus_mesh_size=list_int(ii) ;ii=ii+1 2089 pawtab%tnvale_mesh_size=list_int(ii) ;ii=ii+1 2090 pawtab%mqgrid=list_int(ii) ;ii=ii+1 2091 pawtab%shape_lambda=list_int(ii) ;ii=ii+1 2092 pawtab%shape_type=list_int(ii) ;ii=ii+1 2093 pawtab%usetcore=list_int(ii) ;ii=ii+1 2094 pawtab%usexcnhat=list_int(ii) ;ii=ii+1 2095 !Integer arrays (read from psp file) 2096 if (allocated(pawtab%indlmn)) then 2097 LIBPAW_DEALLOCATE(pawtab%indlmn) 2098 end if 2099 if (siz_indlmn>0) then 2100 LIBPAW_ALLOCATE(pawtab%indlmn,(6,pawtab%lmn_size)) 2101 pawtab%indlmn=reshape(list_int(ii:ii+siz_indlmn-1),(/6,pawtab%lmn_size/)) 2102 ii=ii+siz_indlmn 2103 end if 2104 if (allocated(pawtab%orbitals)) then 2105 LIBPAW_DEALLOCATE(pawtab%orbitals) 2106 end if 2107 if (siz_orbitals>0) then 2108 LIBPAW_ALLOCATE(pawtab%orbitals,(pawtab%basis_size)) 2109 pawtab%orbitals=list_int(ii:ii+pawtab%basis_size-1) 2110 ii=ii+siz_orbitals 2111 end if 2112 !Integers in datastructures (read from psp file) 2113 if (siz_wvlpaw==1) then 2114 call wvlpaw_allocate(pawtab%wvl) 2115 siz_wvl_pngau=list_int(ii) ;ii=ii+1 2116 siz_wvl_parg=list_int(ii) ;ii=ii+1 2117 siz_wvl_pfac=list_int(ii) ;ii=ii+1 2118 pawtab%wvl%npspcode_init_guess=list_int(ii) ;ii=ii+1 2119 pawtab%wvl%ptotgau=list_int(ii) ;ii=ii+1 2120 if (allocated(pawtab%wvl%pngau)) then 2121 LIBPAW_DEALLOCATE(pawtab%wvl%pngau) 2122 end if 2123 if (siz_wvl_pngau>0) then 2124 LIBPAW_ALLOCATE(pawtab%wvl%pngau,(pawtab%basis_size)) 2125 pawtab%wvl%pngau=list_int(ii:ii+pawtab%basis_size-1) 2126 ii=ii+siz_wvl_pngau 2127 end if 2128 siz_wvl_rholoc_rad=list_int(ii) ;ii=ii+1 2129 siz_wvl_rholoc_d=list_int(ii) ;ii=ii+1 2130 pawtab%wvl%rholoc%msz=list_int(ii) ;ii=ii+1 2131 end if 2132 2133 !Then the data initialized later 2134 !................................... 2135 if (full_broadcast) then 2136 2137 !Sizes of arrays 2138 siz_indklmn=list_int(ii) ;ii=ii+1 2139 siz_klmntomn=list_int(ii) ;ii=ii+1 2140 siz_kmix=list_int(ii) ;ii=ii+1 2141 siz_lnproju=list_int(ii) ;ii=ii+1 2142 siz_dltij=list_int(ii) ;ii=ii+1 2143 siz_dshpfunc=list_int(ii) ;ii=ii+1 2144 siz_eijkl=list_int(ii) ;ii=ii+1 2145 siz_eijkl_sr=list_int(ii) ;ii=ii+1 2146 siz_euijkl=list_int(ii) ;ii=ii+1 2147 siz_euij_fll=list_int(ii) ;ii=ii+1 2148 siz_fk=list_int(ii) ;ii=ii+1 2149 siz_gammaij=list_int(ii) ;ii=ii+1 2150 siz_gnorm=list_int(ii) ;ii=ii+1 2151 siz_nabla_ij=list_int(ii) ;ii=ii+1 2152 siz_nabla_im_ij=list_int(ii) ;ii=ii+1 2153 siz_nablaphi=list_int(ii) ;ii=ii+1 2154 siz_phiphj=list_int(ii) ;ii=ii+1 2155 siz_phiphjint=list_int(ii) ;ii=ii+1 2156 siz_ph0phiint=list_int(ii) ;ii=ii+1 2157 siz_qgrid_shp=list_int(ii) ;ii=ii+1 2158 siz_qijl=list_int(ii) ;ii=ii+1 2159 siz_rad_for_spline=list_int(ii) ;ii=ii+1 2160 siz_shapefncg=list_int(ii) ;ii=ii+1 2161 siz_sij=list_int(ii) ;ii=ii+1 2162 siz_tnablaphi=list_int(ii) ;ii=ii+1 2163 siz_tphitphj=list_int(ii) ;ii=ii+1 2164 siz_vee=list_int(ii) ;ii=ii+1 2165 siz_vex=list_int(ii) ;ii=ii+1 2166 siz_zioneff=list_int(ii) ;ii=ii+1 2167 !Integers 2168 pawtab%ij_proj=list_int(ii) ;ii=ii+1 2169 pawtab%lcut_size=list_int(ii) ;ii=ii+1 2170 pawtab%lexexch=list_int(ii) ;ii=ii+1 2171 pawtab%lmnmix_sz=list_int(ii) ;ii=ii+1 2172 pawtab%lpawu=list_int(ii) ;ii=ii+1 2173 pawtab%mqgrid_shp=list_int(ii) ;ii=ii+1 2174 pawtab%nproju=list_int(ii) ;ii=ii+1 2175 pawtab%option_interaction_pawu=list_int(ii) ;ii=ii+1 2176 pawtab%useexexch=list_int(ii) ;ii=ii+1 2177 pawtab%usepawu=list_int(ii) ;ii=ii+1 2178 pawtab%usepotzero=list_int(ii) ;ii=ii+1 2179 pawtab%usespnorb=list_int(ii) ;ii=ii+1 2180 !Integer arrays 2181 if (allocated(pawtab%indklmn)) then 2182 LIBPAW_DEALLOCATE(pawtab%indklmn) 2183 end if 2184 if (siz_indklmn>0) then 2185 LIBPAW_ALLOCATE(pawtab%indklmn,(8,pawtab%lmn2_size)) 2186 pawtab%indklmn=reshape(list_int(ii:ii+siz_indklmn-1),(/8,pawtab%lmn2_size/)) 2187 ii=ii+siz_indklmn 2188 end if 2189 if (allocated(pawtab%klmntomn)) then 2190 LIBPAW_DEALLOCATE(pawtab%klmntomn) 2191 end if 2192 if (siz_klmntomn>0) then 2193 LIBPAW_ALLOCATE(pawtab%klmntomn,(4,pawtab%lmn2_size)) 2194 pawtab%klmntomn=reshape(list_int(ii:ii+siz_klmntomn-1),(/4,pawtab%lmn2_size/)) 2195 ii=ii+siz_klmntomn 2196 end if 2197 if (allocated(pawtab%kmix)) then 2198 LIBPAW_DEALLOCATE(pawtab%kmix) 2199 end if 2200 if (siz_kmix>0) then 2201 LIBPAW_ALLOCATE(pawtab%kmix,(pawtab%lmnmix_sz)) 2202 pawtab%kmix=list_int(ii:ii+pawtab%lmnmix_sz-1) 2203 ii=ii+siz_kmix 2204 end if 2205 if (allocated(pawtab%lnproju)) then 2206 LIBPAW_DEALLOCATE(pawtab%lnproju) 2207 end if 2208 if (siz_lnproju>0) then 2209 LIBPAW_ALLOCATE(pawtab%lnproju,(pawtab%nproju)) 2210 pawtab%lnproju=list_int(ii:ii+pawtab%nproju-1) 2211 ii=ii+siz_lnproju 2212 end if 2213 end if ! full_broadcast 2214 ii=ii-1 2215 2216 if (ii/=nn_int+nn_int_arr) then 2217 msg='the number of broadcasted integers is not correct!' 2218 LIBPAW_BUG(msg) 2219 end if 2220 2221 end if ! me/=0 2222 LIBPAW_DEALLOCATE(list_int) 2223 2224 !Broadcast all the reals 2225 !========================================================================= 2226 2227 LIBPAW_ALLOCATE(list_dpr,(nn_dpr+nn_dpr_arr)) 2228 2229 !Fill the buffer of the sender 2230 !------------------------------------------------------------------------- 2231 if (me==0) then 2232 ii=1 2233 2234 !First the data read from a psp file 2235 !................................... 2236 2237 !Reals (read from psp file) 2238 list_dpr(ii)=pawtab%beta ;ii=ii+1 2239 list_dpr(ii)=pawtab%dncdq0 ;ii=ii+1 2240 list_dpr(ii)=pawtab%d2ncdq0 ;ii=ii+1 2241 list_dpr(ii)=pawtab%dnvdq0 ;ii=ii+1 2242 list_dpr(ii)=pawtab%dtaucdq0 ;ii=ii+1 2243 list_dpr(ii)=pawtab%ex_cc ;ii=ii+1 2244 list_dpr(ii)=pawtab%exccore ;ii=ii+1 2245 list_dpr(ii)=pawtab%lamb_shielding ;ii=ii+1 2246 list_dpr(ii)=pawtab%rpaw ;ii=ii+1 2247 list_dpr(ii)=pawtab%rshp ;ii=ii+1 2248 list_dpr(ii)=pawtab%rcore ;ii=ii+1 2249 list_dpr(ii)=pawtab%rcoretau ;ii=ii+1 2250 list_dpr(ii)=pawtab%shape_sigma ;ii=ii+1 2251 !Reals arrays (read from psp file) 2252 if (siz_coredens>0) then 2253 list_dpr(ii:ii+siz_coredens-1)=pawtab%coredens(1:siz_coredens) 2254 ii=ii+siz_coredens 2255 end if 2256 if (siz_coretau>0) then 2257 list_dpr(ii:ii+siz_coretau-1)=pawtab%coretau(1:siz_coretau) 2258 ii=ii+siz_coretau 2259 end if 2260 if (siz_dij0>0) then 2261 list_dpr(ii:ii+siz_dij0-1)=pawtab%dij0(1:siz_dij0) 2262 ii=ii+siz_dij0 2263 end if 2264 if (siz_fock>0) then 2265 list_dpr(ii:ii+siz_fock-1)=pawtab%ex_cvij(1:siz_fock) 2266 ii=ii+siz_fock 2267 end if 2268 if (siz_kij>0) then 2269 list_dpr(ii:ii+siz_kij-1)=pawtab%kij(1:siz_kij) 2270 ii=ii+siz_kij 2271 end if 2272 if (siz_phi>0) then 2273 list_dpr(ii:ii+siz_phi-1)=reshape(pawtab%phi,(/siz_phi/)) 2274 ii=ii+siz_phi 2275 end if 2276 if (siz_rhoij0>0) then 2277 list_dpr(ii:ii+siz_rhoij0-1)=pawtab%rhoij0(1:siz_rhoij0) 2278 ii=ii+siz_rhoij0 2279 end if 2280 if (siz_shape_alpha>0) then 2281 list_dpr(ii:ii+siz_shape_alpha-1)=reshape(pawtab%shape_alpha,(/siz_shape_alpha/)) 2282 ii=ii+siz_shape_alpha 2283 end if 2284 if (siz_shape_q>0) then 2285 list_dpr(ii:ii+siz_shape_q-1)=reshape(pawtab%shape_q,(/siz_shape_q/)) 2286 ii=ii+siz_shape_q 2287 end if 2288 if (siz_shapefunc>0) then 2289 list_dpr(ii:ii+siz_shapefunc-1)=reshape(pawtab%shapefunc,(/siz_shapefunc/)) 2290 ii=ii+siz_shapefunc 2291 end if 2292 if (siz_tcoredens>0) then 2293 list_dpr(ii:ii+siz_tcoredens-1)=reshape(pawtab%tcoredens,(/siz_tcoredens/)) 2294 ii=ii+siz_tcoredens 2295 end if 2296 if (siz_tcoretau>0) then 2297 list_dpr(ii:ii+siz_tcoretau-1)=reshape(pawtab%tcoretau,(/siz_tcoretau/)) 2298 ii=ii+siz_tcoretau 2299 end if 2300 if (siz_tcorespl>0) then 2301 list_dpr(ii:ii+siz_tcorespl-1)=reshape(pawtab%tcorespl,(/siz_tcorespl/)) 2302 ii=ii+siz_tcorespl 2303 end if 2304 if (siz_tcoretauspl>0) then 2305 list_dpr(ii:ii+siz_tcoretauspl-1)=reshape(pawtab%tcoretauspl,(/siz_tcoretauspl/)) 2306 ii=ii+siz_tcoretauspl 2307 end if 2308 if (siz_tphi>0) then 2309 list_dpr(ii:ii+siz_tphi-1)=reshape(pawtab%tphi,(/siz_tphi/)) 2310 ii=ii+siz_tphi 2311 end if 2312 if (siz_tproj>0) then 2313 list_dpr(ii:ii+siz_tproj-1)=reshape(pawtab%tproj,(/siz_tproj/)) 2314 ii=ii+siz_tproj 2315 end if 2316 if (siz_tvalespl>0) then 2317 list_dpr(ii:ii+siz_tvalespl-1)=reshape(pawtab%tvalespl,(/siz_tvalespl/)) 2318 ii=ii+siz_tvalespl 2319 end if 2320 if (siz_vhtnzc>0) then 2321 list_dpr(ii:ii+siz_vhtnzc-1)=pawtab%vhtnzc(1:siz_vhtnzc) 2322 ii=ii+siz_vhtnzc 2323 end if 2324 if (siz_vhnzc>0) then 2325 list_dpr(ii:ii+siz_vhnzc-1)=pawtab%vhnzc(1:siz_vhnzc) 2326 ii=ii+siz_vhnzc 2327 end if 2328 if (siz_vminushalf>0) then 2329 list_dpr(ii:ii+siz_vminushalf-1)=pawtab%vminushalf(1:siz_vminushalf) 2330 ii=ii+siz_vminushalf 2331 end if 2332 !Reals in datastructures (read from psp file) 2333 if (siz_wvlpaw==1) then 2334 if (siz_wvl_parg>0) then 2335 list_dpr(ii:ii+siz_wvl_parg-1)=reshape(pawtab%wvl%parg,(/siz_wvl_parg/)) 2336 ii=ii+siz_wvl_parg 2337 end if 2338 if (siz_wvl_pfac>0) then 2339 list_dpr(ii:ii+siz_wvl_pfac-1)=reshape(pawtab%wvl%pfac,(/siz_wvl_pfac/)) 2340 ii=ii+siz_wvl_pfac 2341 end if 2342 if (siz_wvl_rholoc_rad>0) then 2343 list_dpr(ii:ii+siz_wvl_rholoc_rad-1)=pawtab%wvl%rholoc%rad(1:siz_wvl_rholoc_rad) 2344 ii=ii+siz_wvl_rholoc_rad 2345 end if 2346 if (siz_wvl_rholoc_d>0) then 2347 list_dpr(ii:ii+siz_wvl_rholoc_d-1)=reshape(pawtab%wvl%rholoc%d,(/siz_wvl_rholoc_d/)) 2348 ii=ii+siz_wvl_rholoc_d 2349 end if 2350 end if 2351 2352 !Then the data initialized later 2353 !................................... 2354 if (full_broadcast) then 2355 2356 !Reals 2357 list_dpr(ii)=pawtab%exchmix ;ii=ii+1 2358 list_dpr(ii)=pawtab%f4of2_sla ;ii=ii+1 2359 list_dpr(ii)=pawtab%f6of2_sla ;ii=ii+1 2360 list_dpr(ii)=pawtab%jpawu ;ii=ii+1 2361 list_dpr(ii)=pawtab%upawu ;ii=ii+1 2362 !Reals arrays 2363 if (siz_dltij>0) then 2364 list_dpr(ii:ii+siz_dltij-1)=pawtab%dltij(1:siz_dltij) 2365 ii=ii+siz_dltij 2366 end if 2367 if (siz_dshpfunc>0) then 2368 list_dpr(ii:ii+siz_dshpfunc-1)=reshape(pawtab%dshpfunc,(/siz_dshpfunc/)) 2369 ii=ii+siz_dshpfunc 2370 end if 2371 if (siz_eijkl>0) then 2372 list_dpr(ii:ii+siz_eijkl-1)=reshape(pawtab%eijkl,(/siz_eijkl/)) 2373 ii=ii+siz_eijkl 2374 end if 2375 if (siz_eijkl_sr>0) then 2376 list_dpr(ii:ii+siz_eijkl_sr-1)=reshape(pawtab%eijkl_sr,(/siz_eijkl_sr/)) 2377 ii=ii+siz_eijkl_sr 2378 end if 2379 if (siz_euijkl>0) then 2380 list_dpr(ii:ii+siz_euijkl-1)=reshape(pawtab%euijkl,(/siz_euijkl/)) 2381 ii=ii+siz_euijkl 2382 end if 2383 if (siz_euij_fll>0) then 2384 list_dpr(ii:ii+siz_euij_fll-1)=reshape(pawtab%euij_fll,(/siz_euij_fll/)) 2385 ii=ii+siz_euij_fll 2386 end if 2387 if (siz_fk>0) then 2388 list_dpr(ii:ii+siz_fk-1)=reshape(pawtab%fk,(/siz_fk/)) 2389 ii=ii+siz_fk 2390 end if 2391 if (siz_gammaij>0) then 2392 list_dpr(ii:ii+siz_gammaij-1)=pawtab%gammaij(1:siz_gammaij) 2393 ii=ii+siz_gammaij 2394 end if 2395 if (siz_gnorm>0) then 2396 list_dpr(ii:ii+siz_gnorm-1)=pawtab%gnorm(1:siz_gnorm) 2397 ii=ii+siz_gnorm 2398 end if 2399 if (siz_nabla_ij>0) then 2400 list_dpr(ii:ii+siz_nabla_ij-1)=reshape(pawtab%nabla_ij,(/siz_nabla_ij/)) 2401 ii=ii+siz_nabla_ij 2402 end if 2403 if (siz_nabla_im_ij>0) then 2404 list_dpr(ii:ii+siz_nabla_im_ij-1)=reshape(pawtab%nabla_im_ij,(/siz_nabla_im_ij/)) 2405 ii=ii+siz_nabla_im_ij 2406 end if 2407 if (siz_nablaphi>0) then 2408 list_dpr(ii:ii+siz_nablaphi-1)=reshape(pawtab%nablaphi,(/siz_nablaphi/)) 2409 ii=ii+siz_nablaphi 2410 end if 2411 if (siz_phiphj>0) then 2412 list_dpr(ii:ii+siz_phiphj-1)=reshape(pawtab%phiphj,(/siz_phiphj/)) 2413 ii=ii+siz_phiphj 2414 end if 2415 if (siz_phiphjint>0) then 2416 list_dpr(ii:ii+siz_phiphjint-1)=pawtab%phiphjint(1:siz_phiphjint) 2417 ii=ii+siz_phiphjint 2418 end if 2419 if (siz_ph0phiint>0) then 2420 list_dpr(ii:ii+siz_ph0phiint-1)=pawtab%ph0phiint(1:siz_ph0phiint) 2421 ii=ii+siz_ph0phiint 2422 end if 2423 if (siz_qgrid_shp>0) then 2424 list_dpr(ii:ii+siz_qgrid_shp-1)=pawtab%qgrid_shp(1:siz_qgrid_shp) 2425 ii=ii+siz_qgrid_shp 2426 end if 2427 if (siz_qijl>0) then 2428 list_dpr(ii:ii+siz_qijl-1)=reshape(pawtab%qijl,(/siz_qijl/)) 2429 ii=ii+siz_qijl 2430 end if 2431 if (siz_rad_for_spline>0) then 2432 list_dpr(ii:ii+siz_rad_for_spline-1)=pawtab%rad_for_spline(1:siz_rad_for_spline) 2433 ii=ii+siz_rad_for_spline 2434 end if 2435 if (siz_shapefncg>0) then 2436 list_dpr(ii:ii+siz_shapefncg-1)=reshape(pawtab%shapefncg,(/siz_shapefncg/)) 2437 ii=ii+siz_shapefncg 2438 end if 2439 if (siz_sij>0) then 2440 list_dpr(ii:ii+siz_sij-1)=pawtab%sij(1:siz_sij) 2441 ii=ii+siz_sij 2442 end if 2443 if (siz_tnablaphi>0) then 2444 list_dpr(ii:ii+siz_tnablaphi-1)=reshape(pawtab%tnablaphi,(/siz_tnablaphi/)) 2445 ii=ii+siz_tnablaphi 2446 end if 2447 if (siz_tphitphj>0) then 2448 list_dpr(ii:ii+siz_tphitphj-1)=reshape(pawtab%tphitphj,(/siz_tphitphj/)) 2449 ii=ii+siz_tphitphj 2450 end if 2451 if (siz_vee>0) then 2452 list_dpr(ii:ii+siz_vee-1)=reshape(pawtab%vee,(/siz_vee/)) 2453 ii=ii+siz_vee 2454 end if 2455 if (siz_vex>0) then 2456 list_dpr(ii:ii+siz_vex-1)=reshape(pawtab%vex,(/siz_vex/)) 2457 ii=ii+siz_vex 2458 end if 2459 if (siz_zioneff>0) then 2460 list_dpr(ii:ii+siz_zioneff-1)=pawtab%zioneff(1:siz_zioneff) 2461 ii=ii+siz_zioneff 2462 end if 2463 2464 end if ! full_broadcast 2465 ii=ii-1 2466 if (ii/=nn_dpr+nn_dpr_arr) then 2467 msg='the number of loaded reals is not correct!' 2468 LIBPAW_BUG(msg) 2469 end if 2470 2471 end if ! me=0 2472 2473 !Perfom the communication 2474 !------------------------------------------------------------------------- 2475 2476 call xmpi_bcast(list_dpr,0,comm_mpi,ierr) 2477 2478 !Fill the receiver from the buffer 2479 !------------------------------------------------------------------------- 2480 if (me/=0) then 2481 ii=1 2482 2483 !First the data read from a psp file 2484 !................................... 2485 2486 !Reals (read from psp file) 2487 pawtab%beta=list_dpr(ii) ;ii=ii+1 2488 pawtab%dncdq0=list_dpr(ii) ;ii=ii+1 2489 pawtab%d2ncdq0=list_dpr(ii) ;ii=ii+1 2490 pawtab%dnvdq0=list_dpr(ii) ;ii=ii+1 2491 pawtab%dtaucdq0=list_dpr(ii) ;ii=ii+1 2492 pawtab%ex_cc=list_dpr(ii) ;ii=ii+1 2493 pawtab%exccore=list_dpr(ii) ;ii=ii+1 2494 pawtab%lamb_shielding=list_dpr(ii) ;ii=ii+1 2495 pawtab%rpaw=list_dpr(ii) ;ii=ii+1 2496 pawtab%rshp=list_dpr(ii) ;ii=ii+1 2497 pawtab%rcore=list_dpr(ii) ;ii=ii+1 2498 pawtab%rcoretau=list_dpr(ii) ;ii=ii+1 2499 pawtab%shape_sigma=list_dpr(ii) ;ii=ii+1 2500 !Reals arrays (read from psp file) 2501 if (allocated(pawtab%coredens)) then 2502 LIBPAW_DEALLOCATE(pawtab%coredens) 2503 end if 2504 if (siz_coredens>0) then 2505 LIBPAW_ALLOCATE(pawtab%coredens,(pawtab%core_mesh_size)) 2506 pawtab%coredens=list_dpr(ii:ii+pawtab%core_mesh_size-1) 2507 ii=ii+siz_coredens 2508 end if 2509 if (allocated(pawtab%coretau)) then 2510 LIBPAW_DEALLOCATE(pawtab%coretau) 2511 end if 2512 if (siz_coretau>0) then 2513 LIBPAW_ALLOCATE(pawtab%coretau,(pawtab%coretau_mesh_size)) 2514 pawtab%coretau=list_dpr(ii:ii+pawtab%coretau_mesh_size-1) 2515 ii=ii+siz_coretau 2516 end if 2517 if (allocated(pawtab%dij0)) then 2518 LIBPAW_DEALLOCATE(pawtab%dij0) 2519 end if 2520 if (siz_dij0>0) then 2521 LIBPAW_ALLOCATE(pawtab%dij0,(pawtab%lmn2_size)) 2522 pawtab%dij0=list_dpr(ii:ii+pawtab%lmn2_size-1) 2523 ii=ii+siz_dij0 2524 end if 2525 if (allocated(pawtab%ex_cvij)) then 2526 LIBPAW_DEALLOCATE(pawtab%ex_cvij) 2527 end if 2528 if (siz_fock>0) then 2529 LIBPAW_ALLOCATE(pawtab%ex_cvij,(pawtab%lmn2_size)) 2530 pawtab%ex_cvij=list_dpr(ii:ii+pawtab%lmn2_size-1) 2531 ii=ii+siz_fock 2532 end if 2533 if (allocated(pawtab%kij)) then 2534 LIBPAW_DEALLOCATE(pawtab%kij) 2535 end if 2536 if (siz_kij>0) then 2537 LIBPAW_ALLOCATE(pawtab%kij,(pawtab%lmn2_size)) 2538 pawtab%kij=list_dpr(ii:ii+pawtab%lmn2_size-1) 2539 ii=ii+siz_kij 2540 end if 2541 if (allocated(pawtab%phi)) then 2542 LIBPAW_DEALLOCATE(pawtab%phi) 2543 end if 2544 if (siz_phi>0) then 2545 LIBPAW_ALLOCATE(pawtab%phi,(pawtab%partialwave_mesh_size,pawtab%basis_size)) 2546 pawtab%phi=reshape(list_dpr(ii:ii+siz_phi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/)) 2547 ii=ii+siz_phi 2548 end if 2549 if (allocated(pawtab%rhoij0)) then 2550 LIBPAW_DEALLOCATE(pawtab%rhoij0) 2551 end if 2552 if (siz_rhoij0>0) then 2553 LIBPAW_ALLOCATE(pawtab%rhoij0,(pawtab%lmn2_size)) 2554 pawtab%rhoij0=list_dpr(ii:ii+pawtab%lmn2_size-1) 2555 ii=ii+siz_rhoij0 2556 end if 2557 if (allocated(pawtab%shape_alpha)) then 2558 LIBPAW_DEALLOCATE(pawtab%shape_alpha) 2559 end if 2560 if (siz_shape_alpha>0) then 2561 LIBPAW_ALLOCATE(pawtab%shape_alpha,(2,pawtab%l_size)) 2562 pawtab%shape_alpha=reshape(list_dpr(ii:ii+siz_shape_alpha-1),(/2,pawtab%l_size/)) 2563 ii=ii+siz_shape_alpha 2564 end if 2565 if (allocated(pawtab%shape_q)) then 2566 LIBPAW_DEALLOCATE(pawtab%shape_q) 2567 end if 2568 if (siz_shape_q>0) then 2569 LIBPAW_ALLOCATE(pawtab%shape_q,(2,pawtab%l_size)) 2570 pawtab%shape_q=reshape(list_dpr(ii:ii+siz_shape_q-1),(/2,pawtab%l_size/)) 2571 ii=ii+siz_shape_q 2572 end if 2573 if (allocated(pawtab%shapefunc)) then 2574 LIBPAW_DEALLOCATE(pawtab%shapefunc) 2575 end if 2576 if (siz_shapefunc>0) then 2577 LIBPAW_ALLOCATE(pawtab%shapefunc,(pawtab%mesh_size,pawtab%l_size)) 2578 pawtab%shapefunc=reshape(list_dpr(ii:ii+siz_shapefunc-1),(/pawtab%mesh_size,pawtab%l_size/)) 2579 ii=ii+siz_shapefunc 2580 end if 2581 if (allocated(pawtab%tcoredens)) then 2582 LIBPAW_DEALLOCATE(pawtab%tcoredens) 2583 end if 2584 if (siz_tcoredens>0) then 2585 sz2=siz_tcoredens/pawtab%core_mesh_size 2586 LIBPAW_ALLOCATE(pawtab%tcoredens,(pawtab%core_mesh_size,sz2)) 2587 pawtab%tcoredens=reshape(list_dpr(ii:ii+siz_tcoredens-1),(/pawtab%core_mesh_size,sz2/)) 2588 ii=ii+siz_tcoredens 2589 end if 2590 if (allocated(pawtab%tcoretau)) then 2591 LIBPAW_DEALLOCATE(pawtab%tcoretau) 2592 end if 2593 if (siz_tcoretau>0) then 2594 LIBPAW_ALLOCATE(pawtab%tcoretau,(pawtab%coretau_mesh_size)) 2595 pawtab%tcoretau=list_dpr(ii:ii+siz_tcoretau-1) 2596 ii=ii+siz_tcoretau 2597 end if 2598 if (allocated(pawtab%tcorespl)) then 2599 LIBPAW_DEALLOCATE(pawtab%tcorespl) 2600 end if 2601 if (siz_tcorespl>0) then 2602 LIBPAW_ALLOCATE(pawtab%tcorespl,(pawtab%mqgrid,2)) 2603 pawtab%tcorespl=reshape(list_dpr(ii:ii+siz_tcorespl-1),(/pawtab%mqgrid,2/)) 2604 ii=ii+siz_tcorespl 2605 end if 2606 if (allocated(pawtab%tcoretauspl)) then 2607 LIBPAW_DEALLOCATE(pawtab%tcoretauspl) 2608 end if 2609 if (siz_tcoretauspl>0) then 2610 LIBPAW_ALLOCATE(pawtab%tcoretauspl,(pawtab%mqgrid,2)) 2611 pawtab%tcoretauspl=reshape(list_dpr(ii:ii+siz_tcoretauspl-1),(/pawtab%mqgrid,2/)) 2612 ii=ii+siz_tcoretauspl 2613 else 2614 LIBPAW_ALLOCATE(pawtab%tcoretauspl,(pawtab%mqgrid,0)) 2615 end if 2616 if (allocated(pawtab%tphi)) then 2617 LIBPAW_DEALLOCATE(pawtab%tphi) 2618 end if 2619 if (siz_tphi>0) then 2620 LIBPAW_ALLOCATE(pawtab%tphi,(pawtab%partialwave_mesh_size,pawtab%basis_size)) 2621 pawtab%tphi=reshape(list_dpr(ii:ii+siz_tphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/)) 2622 ii=ii+siz_tphi 2623 end if 2624 if (allocated(pawtab%tproj)) then 2625 LIBPAW_DEALLOCATE(pawtab%tproj) 2626 end if 2627 if (siz_tproj>0) then 2628 sz1=siz_tproj/pawtab%basis_size 2629 LIBPAW_ALLOCATE(pawtab%tproj,(sz1,pawtab%basis_size)) 2630 pawtab%tproj=reshape(list_dpr(ii:ii+siz_tproj-1),(/sz1,pawtab%basis_size/)) 2631 ii=ii+siz_tproj 2632 end if 2633 if (allocated(pawtab%tvalespl)) then 2634 LIBPAW_DEALLOCATE(pawtab%tvalespl) 2635 end if 2636 if (siz_tvalespl>0) then 2637 sz1=siz_tvalespl/2 2638 LIBPAW_ALLOCATE(pawtab%tvalespl,(sz1,2)) 2639 pawtab%tvalespl=reshape(list_dpr(ii:ii+siz_tvalespl-1),(/sz1,2/)) 2640 ii=ii+siz_tvalespl 2641 end if 2642 if (allocated(pawtab%vhtnzc)) then 2643 LIBPAW_DEALLOCATE(pawtab%vhtnzc) 2644 end if 2645 if (siz_vhtnzc>0) then 2646 LIBPAW_ALLOCATE(pawtab%vhtnzc,(pawtab%mesh_size)) 2647 pawtab%vhtnzc=list_dpr(ii:ii+pawtab%mesh_size-1) 2648 ii=ii+siz_vhtnzc 2649 end if 2650 if (allocated(pawtab%vhnzc)) then 2651 LIBPAW_DEALLOCATE(pawtab%vhnzc) 2652 end if 2653 if (siz_vhnzc>0) then 2654 LIBPAW_ALLOCATE(pawtab%vhnzc,(pawtab%mesh_size)) 2655 pawtab%vhnzc=list_dpr(ii:ii+pawtab%mesh_size-1) 2656 ii=ii+siz_vhnzc 2657 end if 2658 if (allocated(pawtab%vminushalf)) then 2659 LIBPAW_DEALLOCATE(pawtab%vminushalf) 2660 end if 2661 if (siz_vminushalf>0) then 2662 LIBPAW_ALLOCATE(pawtab%vminushalf,(pawtab%mesh_size)) 2663 pawtab%vminushalf=list_dpr(ii:ii+pawtab%mesh_size-1) 2664 ii=ii+siz_vminushalf 2665 end if 2666 !Reals in datastructures (read from psp file) 2667 if (siz_wvlpaw==1) then 2668 if (allocated(pawtab%wvl%parg)) then 2669 LIBPAW_DEALLOCATE(pawtab%wvl%parg) 2670 end if 2671 if (siz_wvl_parg>0) then 2672 LIBPAW_ALLOCATE(pawtab%wvl%parg,(2,pawtab%wvl%ptotgau)) 2673 pawtab%wvl%parg=reshape(list_dpr(ii:ii+siz_wvl_parg-1),(/2,pawtab%wvl%ptotgau/)) 2674 ii=ii+siz_wvl_parg 2675 end if 2676 if (allocated(pawtab%wvl%pfac)) then 2677 LIBPAW_DEALLOCATE(pawtab%wvl%pfac) 2678 end if 2679 if (siz_wvl_pfac>0) then 2680 LIBPAW_ALLOCATE(pawtab%wvl%pfac,(2,pawtab%wvl%ptotgau)) 2681 pawtab%wvl%pfac=reshape(list_dpr(ii:ii+siz_wvl_pfac-1),(/2,pawtab%wvl%ptotgau/)) 2682 ii=ii+siz_wvl_pfac 2683 end if 2684 if (allocated(pawtab%wvl%rholoc%rad)) then 2685 LIBPAW_DEALLOCATE(pawtab%wvl%rholoc%rad) 2686 end if 2687 if (siz_wvl_rholoc_rad>0) then 2688 sz1=pawtab%wvl%rholoc%msz 2689 LIBPAW_ALLOCATE(pawtab%wvl%rholoc%rad,(sz1)) 2690 pawtab%wvl%rholoc%rad=list_dpr(ii:ii+sz1-1) 2691 ii=ii+siz_wvl_rholoc_rad 2692 end if 2693 if (allocated(pawtab%wvl%rholoc%d)) then 2694 LIBPAW_DEALLOCATE(pawtab%wvl%rholoc%d) 2695 end if 2696 if (siz_wvl_rholoc_d>0) then 2697 sz1=pawtab%wvl%rholoc%msz 2698 LIBPAW_ALLOCATE(pawtab%wvl%rholoc%d,(sz1,4)) 2699 pawtab%wvl%rholoc%d=reshape(list_dpr(ii:ii+siz_wvl_rholoc_d-1),(/sz1,4/)) 2700 ii=ii+siz_wvl_rholoc_d 2701 end if 2702 end if 2703 2704 !Then the data initialized later 2705 !................................... 2706 if (full_broadcast) then 2707 2708 !Reals 2709 pawtab%exchmix=list_dpr(ii) ;ii=ii+1 2710 pawtab%f4of2_sla=list_dpr(ii) ;ii=ii+1 2711 pawtab%f6of2_sla=list_dpr(ii) ;ii=ii+1 2712 pawtab%jpawu=list_dpr(ii) ;ii=ii+1 2713 pawtab%upawu=list_dpr(ii) ;ii=ii+1 2714 !Reals arrays 2715 if (allocated(pawtab%dltij)) then 2716 LIBPAW_DEALLOCATE(pawtab%dltij) 2717 end if 2718 if (siz_dltij>0) then 2719 LIBPAW_ALLOCATE(pawtab%dltij,(pawtab%lmn2_size)) 2720 pawtab%dltij=list_dpr(ii:ii+pawtab%lmn2_size-1) 2721 ii=ii+siz_dltij 2722 end if 2723 if (allocated(pawtab%dshpfunc)) then 2724 LIBPAW_DEALLOCATE(pawtab%dshpfunc) 2725 end if 2726 if (siz_dshpfunc>0) then 2727 LIBPAW_ALLOCATE(pawtab%dshpfunc,(pawtab%mesh_size,pawtab%l_size,4)) 2728 pawtab%dshpfunc=reshape(list_dpr(ii:ii+siz_dshpfunc-1),(/pawtab%mesh_size,pawtab%l_size,4/)) 2729 ii=ii+siz_dshpfunc 2730 end if 2731 if (allocated(pawtab%eijkl)) then 2732 LIBPAW_DEALLOCATE(pawtab%eijkl) 2733 end if 2734 if (siz_eijkl>0) then 2735 LIBPAW_ALLOCATE(pawtab%eijkl,(pawtab%lmn2_size,pawtab%lmn2_size)) 2736 pawtab%eijkl=reshape(list_dpr(ii:ii+siz_eijkl-1),(/pawtab%lmn2_size,pawtab%lmn2_size/)) 2737 ii=ii+siz_eijkl 2738 end if 2739 if (allocated(pawtab%eijkl_sr)) then 2740 LIBPAW_DEALLOCATE(pawtab%eijkl_sr) 2741 end if 2742 if (siz_eijkl_sr>0) then 2743 LIBPAW_ALLOCATE(pawtab%eijkl_sr,(pawtab%lmn2_size,pawtab%lmn2_size)) 2744 pawtab%eijkl_sr=reshape(list_dpr(ii:ii+siz_eijkl_sr-1),(/pawtab%lmn2_size,pawtab%lmn2_size/)) 2745 ii=ii+siz_eijkl_sr 2746 end if 2747 if (allocated(pawtab%euijkl)) then 2748 LIBPAW_DEALLOCATE(pawtab%euijkl) 2749 end if 2750 if (siz_euijkl>0) then 2751 LIBPAW_ALLOCATE(pawtab%euijkl,(3,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size)) 2752 pawtab%euijkl=reshape(list_dpr(ii:ii+siz_euijkl-1),(/3,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size,pawtab%lmn_size/)) 2753 ii=ii+siz_euijkl 2754 end if 2755 if (allocated(pawtab%euij_fll)) then 2756 LIBPAW_DEALLOCATE(pawtab%euij_fll) 2757 end if 2758 if (siz_euij_fll>0) then 2759 LIBPAW_ALLOCATE(pawtab%euij_fll,(pawtab%lmn2_size)) 2760 pawtab%euij_fll=reshape(list_dpr(ii:ii+siz_euij_fll-1),(/pawtab%lmn2_size/)) 2761 ii=ii+siz_euij_fll 2762 end if 2763 if (allocated(pawtab%fk)) then 2764 LIBPAW_DEALLOCATE(pawtab%fk) 2765 end if 2766 if (siz_fk>0) then 2767 LIBPAW_ALLOCATE(pawtab%fk,(6,4)) 2768 pawtab%fk=reshape(list_dpr(ii:ii+siz_fk-1),(/6,4/)) 2769 ii=ii+siz_fk 2770 end if 2771 if (allocated(pawtab%gammaij)) then 2772 LIBPAW_DEALLOCATE(pawtab%gammaij) 2773 end if 2774 if (siz_gammaij>0) then 2775 LIBPAW_ALLOCATE(pawtab%gammaij,(pawtab%l_size)) 2776 pawtab%gammaij=list_dpr(ii:ii+pawtab%l_size-1) 2777 ii=ii+siz_gammaij 2778 end if 2779 if (allocated(pawtab%gnorm)) then 2780 LIBPAW_DEALLOCATE(pawtab%gnorm) 2781 end if 2782 if (siz_gnorm>0) then 2783 LIBPAW_ALLOCATE(pawtab%gnorm,(pawtab%l_size)) 2784 pawtab%gnorm=list_dpr(ii:ii+pawtab%l_size-1) 2785 ii=ii+siz_gnorm 2786 end if 2787 if (allocated(pawtab%nabla_ij)) then 2788 LIBPAW_DEALLOCATE(pawtab%nabla_ij) 2789 end if 2790 if (siz_nabla_ij>0) then 2791 LIBPAW_ALLOCATE(pawtab%nabla_ij,(3,pawtab%lmn_size,pawtab%lmn_size)) 2792 pawtab%nabla_ij=reshape(list_dpr(ii:ii+siz_nabla_ij-1),(/3,pawtab%lmn_size,pawtab%lmn_size/)) 2793 ii=ii+siz_nabla_ij 2794 end if 2795 if (allocated(pawtab%nabla_im_ij)) then 2796 LIBPAW_DEALLOCATE(pawtab%nabla_im_ij) 2797 end if 2798 if (siz_nabla_im_ij>0) then 2799 LIBPAW_ALLOCATE(pawtab%nabla_im_ij,(3,pawtab%lmn_size,pawtab%lmn_size)) 2800 pawtab%nabla_im_ij=reshape(list_dpr(ii:ii+siz_nabla_im_ij-1),(/3,pawtab%lmn_size,pawtab%lmn_size/)) 2801 ii=ii+siz_nabla_im_ij 2802 end if 2803 if (allocated(pawtab%nablaphi)) then 2804 LIBPAW_DEALLOCATE(pawtab%nablaphi) 2805 end if 2806 if (siz_nablaphi>0) then 2807 LIBPAW_ALLOCATE(pawtab%nablaphi,(pawtab%partialwave_mesh_size,pawtab%basis_size)) 2808 pawtab%nablaphi=reshape(list_dpr(ii:ii+siz_nablaphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/)) 2809 ii=ii+siz_nablaphi 2810 end if 2811 if (allocated(pawtab%phiphj)) then 2812 LIBPAW_DEALLOCATE(pawtab%phiphj) 2813 end if 2814 if (siz_phiphj>0) then 2815 LIBPAW_ALLOCATE(pawtab%phiphj,(pawtab%mesh_size,pawtab%ij_size)) 2816 pawtab%phiphj=reshape(list_dpr(ii:ii+siz_phiphj-1),(/pawtab%mesh_size,pawtab%ij_size/)) 2817 ii=ii+siz_phiphj 2818 end if 2819 if (allocated(pawtab%phiphjint)) then 2820 LIBPAW_DEALLOCATE(pawtab%phiphjint) 2821 end if 2822 if (siz_phiphjint>0) then 2823 LIBPAW_ALLOCATE(pawtab%phiphjint,(pawtab%ij_proj)) 2824 pawtab%phiphjint=list_dpr(ii:ii+pawtab%ij_proj-1) 2825 ii=ii+siz_phiphjint 2826 end if 2827 if (allocated(pawtab%ph0phiint)) then 2828 LIBPAW_DEALLOCATE(pawtab%ph0phiint) 2829 end if 2830 if (siz_ph0phiint>0) then 2831 LIBPAW_ALLOCATE(pawtab%ph0phiint,(pawtab%ij_proj)) 2832 pawtab%ph0phiint=list_dpr(ii:ii+pawtab%ij_proj-1) 2833 ii=ii+siz_ph0phiint 2834 end if 2835 if (allocated(pawtab%qgrid_shp)) then 2836 LIBPAW_DEALLOCATE(pawtab%qgrid_shp) 2837 end if 2838 if (siz_qgrid_shp>0) then 2839 LIBPAW_ALLOCATE(pawtab%qgrid_shp,(pawtab%mqgrid_shp)) 2840 pawtab%qgrid_shp=list_dpr(ii:ii+pawtab%mqgrid_shp-1) 2841 ii=ii+siz_qgrid_shp 2842 end if 2843 if (allocated(pawtab%qijl)) then 2844 LIBPAW_DEALLOCATE(pawtab%qijl) 2845 end if 2846 if (siz_qijl>0) then 2847 LIBPAW_ALLOCATE(pawtab%qijl,(pawtab%l_size**2,pawtab%lmn2_size)) 2848 pawtab%qijl=reshape(list_dpr(ii:ii+siz_qijl-1),(/pawtab%l_size**2,pawtab%lmn2_size/)) 2849 ii=ii+siz_qijl 2850 end if 2851 if (allocated(pawtab%rad_for_spline)) then 2852 LIBPAW_DEALLOCATE(pawtab%rad_for_spline) 2853 end if 2854 if (siz_rad_for_spline>0) then 2855 LIBPAW_ALLOCATE(pawtab%rad_for_spline,(pawtab%mesh_size)) 2856 pawtab%rad_for_spline=list_dpr(ii:ii+pawtab%mesh_size-1) 2857 ii=ii+siz_rad_for_spline 2858 end if 2859 if (allocated(pawtab%shapefncg)) then 2860 LIBPAW_DEALLOCATE(pawtab%shapefncg) 2861 end if 2862 if (siz_shapefncg>0) then 2863 LIBPAW_ALLOCATE(pawtab%shapefncg,(pawtab%mqgrid_shp,2,pawtab%l_size)) 2864 pawtab%shapefncg=reshape(list_dpr(ii:ii+siz_shapefncg-1),(/pawtab%mqgrid_shp,2,pawtab%l_size/)) 2865 ii=ii+siz_shapefncg 2866 end if 2867 if (allocated(pawtab%sij)) then 2868 LIBPAW_DEALLOCATE(pawtab%sij) 2869 end if 2870 if (siz_sij>0) then 2871 LIBPAW_ALLOCATE(pawtab%sij,(pawtab%lmn2_size)) 2872 pawtab%sij=list_dpr(ii:ii+pawtab%lmn2_size-1) 2873 ii=ii+siz_sij 2874 end if 2875 if (allocated(pawtab%tnablaphi)) then 2876 LIBPAW_DEALLOCATE(pawtab%tnablaphi) 2877 end if 2878 if (siz_tnablaphi>0) then 2879 LIBPAW_ALLOCATE(pawtab%tnablaphi,(pawtab%partialwave_mesh_size,pawtab%basis_size)) 2880 pawtab%tphi=reshape(list_dpr(ii:ii+siz_tnablaphi-1),(/pawtab%partialwave_mesh_size,pawtab%basis_size/)) 2881 ii=ii+siz_tnablaphi 2882 end if 2883 if (allocated(pawtab%tphitphj)) then 2884 LIBPAW_DEALLOCATE(pawtab%tphitphj) 2885 end if 2886 if (siz_tphitphj>0) then 2887 LIBPAW_ALLOCATE(pawtab%tphitphj,(pawtab%mesh_size,pawtab%ij_size)) 2888 pawtab%tphitphj=reshape(list_dpr(ii:ii+siz_tphitphj-1),(/pawtab%mesh_size,pawtab%ij_size/)) 2889 ii=ii+siz_tphitphj 2890 end if 2891 if (allocated(pawtab%vee)) then 2892 LIBPAW_DEALLOCATE(pawtab%vee) 2893 end if 2894 if (siz_vee>0) then 2895 sz1=2*pawtab%lpawu+1 2896 LIBPAW_ALLOCATE(pawtab%vee,(sz1,sz1,sz1,sz1)) 2897 pawtab%vee=reshape(list_dpr(ii:ii+siz_vee-1),(/sz1,sz1,sz1,sz1/)) 2898 ii=ii+siz_vee 2899 end if 2900 if (allocated(pawtab%vex)) then 2901 LIBPAW_DEALLOCATE(pawtab%vex) 2902 end if 2903 if (siz_vex>0) then 2904 sz1=2*pawtab%lexexch+1 2905 LIBPAW_ALLOCATE(pawtab%vex,(sz1,sz1,sz1,sz1,4)) 2906 pawtab%vex=reshape(list_dpr(ii:ii+siz_vex-1),(/sz1,sz1,sz1,sz1,4/)) 2907 ii=ii+siz_vex 2908 end if 2909 if (allocated(pawtab%zioneff)) then 2910 LIBPAW_DEALLOCATE(pawtab%zioneff) 2911 end if 2912 if (siz_zioneff>0) then 2913 LIBPAW_ALLOCATE(pawtab%zioneff,(pawtab%ij_proj)) 2914 pawtab%zioneff=list_dpr(ii:ii+pawtab%ij_proj-1) 2915 ii=ii+siz_zioneff 2916 end if 2917 2918 end if ! full_broadcast 2919 ii=ii-1 2920 2921 if (ii/=nn_dpr+nn_dpr_arr) then 2922 msg='the number of broadcasted reals is not correct!' 2923 LIBPAW_BUG(msg) 2924 end if 2925 2926 end if ! me/=0 2927 LIBPAW_DEALLOCATE(list_dpr) 2928 2929 end subroutine pawtab_bcast
m_pawtab/pawtab_free_0D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_free_0D
FUNCTION
Deallocate pointers and nullify flags in a pawtab structure
SIDE EFFECTS
Pawtab<type(pawtab_type)>=PAW arrays tabulated. All allocated arrays in Pawtab are deallocated
SOURCE
768 subroutine pawtab_free_0D(Pawtab) 769 770 !Arguments ------------------------------------ 771 !arrays 772 type(Pawtab_type),intent(inout) :: Pawtab 773 774 !Local variables------------------------------- 775 776 ! ************************************************************************* 777 778 !@Pawtab_type 779 780 if (allocated(Pawtab%indklmn)) then 781 LIBPAW_DEALLOCATE(Pawtab%indklmn) 782 end if 783 if (allocated(Pawtab%indlmn)) then 784 LIBPAW_DEALLOCATE(Pawtab%indlmn) 785 end if 786 if (allocated(Pawtab%klmntomn)) then 787 LIBPAW_DEALLOCATE(Pawtab%klmntomn) 788 end if 789 if (allocated(Pawtab%kmix)) then 790 LIBPAW_DEALLOCATE(Pawtab%kmix) 791 end if 792 if (allocated(Pawtab%lnproju)) then 793 LIBPAW_DEALLOCATE(Pawtab%lnproju) 794 end if 795 if (allocated(Pawtab%coredens)) then 796 LIBPAW_DEALLOCATE(Pawtab%coredens) 797 end if 798 if (allocated(Pawtab%coretau)) then 799 LIBPAW_DEALLOCATE(Pawtab%coretau) 800 end if 801 if (allocated(Pawtab%dij0)) then 802 LIBPAW_DEALLOCATE(Pawtab%dij0) 803 end if 804 if (allocated(Pawtab%dltij)) then 805 LIBPAW_DEALLOCATE(Pawtab%dltij) 806 end if 807 if (allocated(Pawtab%dshpfunc)) then 808 LIBPAW_DEALLOCATE(Pawtab%dshpfunc) 809 end if 810 if (allocated(Pawtab%eijkl)) then 811 LIBPAW_DEALLOCATE(Pawtab%eijkl) 812 end if 813 if (allocated(Pawtab%eijkl_sr)) then 814 LIBPAW_DEALLOCATE(Pawtab%eijkl_sr) 815 end if 816 if (allocated(Pawtab%euijkl)) then 817 LIBPAW_DEALLOCATE(Pawtab%euijkl) 818 end if 819 if (allocated(Pawtab%euij_fll)) then 820 LIBPAW_DEALLOCATE(Pawtab%euij_fll) 821 end if 822 if (allocated(Pawtab%fk)) then 823 LIBPAW_DEALLOCATE(Pawtab%fk) 824 end if 825 if (allocated(Pawtab%gammaij)) then 826 LIBPAW_DEALLOCATE(Pawtab%gammaij) 827 end if 828 if (allocated(Pawtab%gnorm)) then 829 LIBPAW_DEALLOCATE(Pawtab%gnorm) 830 end if 831 if (allocated(Pawtab%ex_cvij)) then 832 LIBPAW_DEALLOCATE(Pawtab%ex_cvij) 833 end if 834 if (allocated(Pawtab%kij)) then 835 LIBPAW_DEALLOCATE(Pawtab%kij) 836 end if 837 if (allocated(Pawtab%nabla_ij)) then 838 LIBPAW_DEALLOCATE(Pawtab%nabla_ij) 839 end if 840 if (allocated(Pawtab%nabla_im_ij)) then 841 LIBPAW_DEALLOCATE(Pawtab%nabla_im_ij) 842 end if 843 if (allocated(Pawtab%nablaphi)) then 844 LIBPAW_DEALLOCATE(Pawtab%nablaphi) 845 end if 846 if (allocated(Pawtab%orbitals)) then 847 LIBPAW_DEALLOCATE(Pawtab%orbitals) 848 end if 849 if (allocated(Pawtab%phi)) then 850 LIBPAW_DEALLOCATE(Pawtab%phi) 851 end if 852 if (allocated(Pawtab%phiphj)) then 853 LIBPAW_DEALLOCATE(Pawtab%phiphj) 854 end if 855 if (allocated(Pawtab%phiphjint)) then 856 LIBPAW_DEALLOCATE(Pawtab%phiphjint) 857 end if 858 if (allocated(Pawtab%ph0phiint)) then 859 LIBPAW_DEALLOCATE(Pawtab%ph0phiint) 860 end if 861 if (allocated(Pawtab%qgrid_shp)) then 862 LIBPAW_DEALLOCATE(Pawtab%qgrid_shp) 863 end if 864 if (allocated(Pawtab%qijl)) then 865 LIBPAW_DEALLOCATE(Pawtab%qijl) 866 end if 867 if (allocated(Pawtab%rad_for_spline)) then 868 LIBPAW_DEALLOCATE(Pawtab%rad_for_spline) 869 end if 870 if (allocated(Pawtab%rhoij0)) then 871 LIBPAW_DEALLOCATE(Pawtab%rhoij0) 872 end if 873 if (allocated(Pawtab%shape_alpha)) then 874 LIBPAW_DEALLOCATE(Pawtab%shape_alpha) 875 end if 876 if (allocated(Pawtab%shape_q)) then 877 LIBPAW_DEALLOCATE(Pawtab%shape_q) 878 end if 879 if (allocated(Pawtab%shapefunc)) then 880 LIBPAW_DEALLOCATE(Pawtab%shapefunc) 881 end if 882 if (allocated(Pawtab%shapefncg)) then 883 LIBPAW_DEALLOCATE(Pawtab%shapefncg) 884 end if 885 if (allocated(Pawtab%sij)) then 886 LIBPAW_DEALLOCATE(Pawtab%sij) 887 end if 888 if (allocated(Pawtab%tcoredens)) then 889 LIBPAW_DEALLOCATE(Pawtab%tcoredens) 890 end if 891 if (allocated(Pawtab%tcoretau)) then 892 LIBPAW_DEALLOCATE(Pawtab%tcoretau) 893 end if 894 if (allocated(Pawtab%tcorespl)) then 895 LIBPAW_DEALLOCATE(Pawtab%tcorespl) 896 end if 897 if (allocated(Pawtab%tcoretauspl)) then 898 LIBPAW_DEALLOCATE(Pawtab%tcoretauspl) 899 end if 900 if (allocated(Pawtab%tnablaphi)) then 901 LIBPAW_DEALLOCATE(Pawtab%tnablaphi) 902 end if 903 if (allocated(Pawtab%tphi)) then 904 LIBPAW_DEALLOCATE(Pawtab%tphi) 905 end if 906 if (allocated(Pawtab%tphitphj)) then 907 LIBPAW_DEALLOCATE(Pawtab%tphitphj) 908 end if 909 if (allocated(Pawtab%tproj)) then 910 LIBPAW_DEALLOCATE(Pawtab%tproj) 911 end if 912 if (allocated(Pawtab%tvalespl)) then 913 LIBPAW_DEALLOCATE(Pawtab%tvalespl) 914 end if 915 if (allocated(Pawtab%vee)) then 916 LIBPAW_DEALLOCATE(Pawtab%vee) 917 end if 918 if (allocated(Pawtab%Vex)) then 919 LIBPAW_DEALLOCATE(Pawtab%Vex) 920 end if 921 if (allocated(Pawtab%vhtnzc)) then 922 LIBPAW_DEALLOCATE(Pawtab%vhtnzc) 923 end if 924 if (allocated(Pawtab%VHnZC)) then 925 LIBPAW_DEALLOCATE(Pawtab%VHnZC) 926 end if 927 if (allocated(Pawtab%vminushalf)) then 928 LIBPAW_DEALLOCATE(Pawtab%vminushalf) 929 end if 930 if (allocated(Pawtab%zioneff)) then 931 LIBPAW_DEALLOCATE(Pawtab%zioneff) 932 end if 933 934 call wvlpaw_free(Pawtab%wvl) 935 936 ! === Reset all flags and sizes === 937 938 !CAUTION: do not reset these flags 939 !They are set from input data and must be kept 940 !Pawtab%has_kij=0 941 !Pawtab%has_tproj=0 942 !Pawtab%has_coretau=0 943 !Pawtab%has_tvale=0 944 !Pawtab%has_vhtnzc=0 945 !Pawtab%has_vhnzc=0 946 !Pawtab%has_vminushalf=0 947 !Pawtab%has_nabla=0 948 !Pawtab%has_nablaphi=0 949 !Pawtab%has_shapefncg=0 950 !Pawtab%has_wvl=0 951 952 Pawtab%usetcore=0 953 Pawtab%usexcnhat=0 954 Pawtab%useexexch=0 955 Pawtab%usepawu=0 956 Pawtab%usepotzero=0 957 Pawtab%usespnorb=0 958 Pawtab%mqgrid=0 959 Pawtab%mqgrid_shp=0 960 961 Pawtab%basis_size=0 962 Pawtab%ij_proj=0 963 Pawtab%ij_size=0 964 Pawtab%lcut_size=0 965 Pawtab%l_size=0 966 Pawtab%lexexch=-1 967 Pawtab%lmn_size=0 968 Pawtab%lmn2_size=0 969 Pawtab%lmnmix_sz=0 970 Pawtab%lpawu=-1 971 Pawtab%nproju=0 972 Pawtab%option_interaction_pawu=0 973 Pawtab%mesh_size=0 974 Pawtab%partialwave_mesh_size=0 975 Pawtab%core_mesh_size=0 976 Pawtab%coretau_mesh_size=0 977 Pawtab%vminus_mesh_size=0 978 Pawtab%tnvale_mesh_size=0 979 Pawtab%shape_type=-10 980 981 end subroutine pawtab_free_0D
m_pawtab/pawtab_free_1D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_free_1D
FUNCTION
Destroy (deallocate) all pointers in an array of pawtab data structures
SOURCE
995 subroutine pawtab_free_1D(Pawtab) 996 997 !Arguments ------------------------------------ 998 type(pawtab_type),intent(inout) :: Pawtab(:) 999 1000 !Local variables------------------------------- 1001 integer :: ii,nn 1002 1003 ! ************************************************************************* 1004 1005 !@pawtab_type 1006 1007 nn=size(Pawtab) 1008 if (nn==0) return 1009 1010 do ii=1,nn 1011 call pawtab_free_0D(Pawtab(ii)) 1012 end do 1013 1014 end subroutine pawtab_free_1D
m_pawtab/pawtab_nullify_0D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_nullify_0D
FUNCTION
Nullify pointers and flags in a pawtab structure
SIDE EFFECTS
Pawtab<type(pawtab_type)>=PAW arrays tabulated. Nullified in output
SOURCE
659 subroutine pawtab_nullify_0D(Pawtab) 660 661 !Arguments ------------------------------------ 662 !arrays 663 type(Pawtab_type),intent(inout) :: Pawtab 664 665 !Local variables------------------------------- 666 667 ! ************************************************************************* 668 669 !@Pawtab_type 670 nullify(Pawtab%wvl) 671 672 ! === Reset all flags and sizes === 673 674 !Flags controlling optional arrays 675 Pawtab%has_fock=0 676 Pawtab%has_kij=0 677 Pawtab%has_tproj=0 678 Pawtab%has_tvale=0 679 Pawtab%has_coretau=0 680 Pawtab%has_vhtnzc=0 681 Pawtab%has_vhnzc=0 682 Pawtab%has_vminushalf=0 683 Pawtab%has_nabla=0 684 Pawtab%has_nablaphi=0 685 Pawtab%has_shapefncg=0 686 Pawtab%has_wvl=0 687 688 Pawtab%usetcore=0 689 Pawtab%usexcnhat=0 690 Pawtab%useexexch=0 691 Pawtab%usepawu=0 692 Pawtab%usepotzero=0 693 Pawtab%usespnorb=0 694 Pawtab%mqgrid=0 695 Pawtab%mqgrid_shp=0 696 697 Pawtab%basis_size=0 698 Pawtab%ij_proj=0 699 Pawtab%ij_size=0 700 Pawtab%lcut_size=0 701 Pawtab%l_size=0 702 Pawtab%lexexch=-1 703 Pawtab%lmn_size=0 704 Pawtab%lmn2_size=0 705 Pawtab%lmnmix_sz=0 706 Pawtab%lpawu=-1 707 Pawtab%nproju=0 708 Pawtab%option_interaction_pawu=0 709 Pawtab%mesh_size=0 710 Pawtab%partialwave_mesh_size=0 711 Pawtab%core_mesh_size=0 712 Pawtab%coretau_mesh_size=0 713 Pawtab%vminus_mesh_size=0 714 Pawtab%tnvale_mesh_size=0 715 Pawtab%shape_type=-10 716 717 end subroutine pawtab_nullify_0D
m_pawtab/pawtab_nullify_1D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_nullify_1D
FUNCTION
Nullify all pointers in an array of pawtab data structures
SOURCE
731 subroutine pawtab_nullify_1D(Pawtab) 732 733 !Arguments ------------------------------------ 734 type(pawtab_type),intent(inout) :: Pawtab(:) 735 736 !Local variables------------------------------- 737 integer :: ii,nn 738 739 ! ************************************************************************* 740 741 !@pawtab_type 742 743 nn=size(Pawtab) 744 if (nn==0) return 745 746 do ii=1,nn 747 call pawtab_nullify_0D(Pawtab(ii)) 748 end do 749 750 end subroutine pawtab_nullify_1D
m_pawtab/pawtab_print [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_print
FUNCTION
Print out the content of a pawtab datastructure
INPUTS
Pawtab<pawtab_type> Only for PAW, TABulated data initialized at start
OUTPUT
Only writing
SOURCE
1148 subroutine pawtab_print(Pawtab,header,unit,prtvol,mode_paral) 1149 1150 !Arguments ------------------------------------ 1151 !scalars 1152 integer,optional,intent(in) :: unit,prtvol 1153 character(len=4),optional,intent(in) :: mode_paral 1154 character(len=*),optional,intent(in) :: header 1155 !arrays 1156 type(Pawtab_type) :: Pawtab(:) 1157 1158 !Local variables------------------------------- 1159 !scalars 1160 integer :: ityp,ntypat,my_unt,my_prtvol 1161 character(len=4) :: my_mode 1162 character(len=500) :: msg 1163 1164 ! ************************************************************************* 1165 1166 my_unt =ab_out ; if (PRESENT(unit )) my_unt =unit 1167 my_prtvol=0 ; if (PRESENT(prtvol )) my_prtvol=prtvol 1168 my_mode ='COLL' ; if (PRESENT(mode_paral)) my_mode =mode_paral 1169 1170 write(msg,'(6a)')& 1171 & ' ==================================== ',ch10,& 1172 & ' ==== Info on PAW TABulated data ==== ',ch10,& 1173 & ' ==================================== ',ch10 1174 if (PRESENT(header)) msg=' ==== '//TRIM(ADJUSTL(header))//' ==== ' 1175 call wrtout(my_unt,msg,my_mode) 1176 1177 ntypat=SIZE(Pawtab(:)) 1178 1179 do ityp=1,ntypat 1180 1181 ! Print out integer values (dimensions) 1182 write(msg,'(a)')' ' 1183 call wrtout(my_unt,msg,my_mode) 1184 write(msg,'(a)')' ****************************** ' 1185 call wrtout(my_unt,msg,my_mode) 1186 write(msg,'(a,i4,a)')' **** Atom type ',ityp,' **** ' 1187 call wrtout(my_unt,msg,my_mode) 1188 write(msg,'(a)')' ****************************** ' 1189 call wrtout(my_unt,msg,my_mode) 1190 write(msg,'(a,i4)')' Number of (n,l) elements ....................... ',Pawtab(ityp)%basis_size 1191 call wrtout(my_unt,msg,my_mode) 1192 write(msg,'(a,i4)')' Number of (l,m,n) elements ..................... ',Pawtab(ityp)%lmn_size 1193 call wrtout(my_unt,msg,my_mode) 1194 write(msg,'(a,i4)')' Number of (i,j) elements (packed form) ......... ',Pawtab(ityp)%ij_size 1195 call wrtout(my_unt,msg,my_mode) 1196 write(msg,'(a,i4)')' Max L+1 leading to non-zero Gaunt .............. ',Pawtab(ityp)%l_size 1197 call wrtout(my_unt,msg,my_mode) 1198 write(msg,'(a,i4)')' Max L+1 leading to non-zero Gaunt (pawlcutd) ... ',Pawtab(ityp)%lcut_size 1199 call wrtout(my_unt,msg,my_mode) 1200 write(msg,'(a,i4)')' lmn2_size ...................................... ',Pawtab(ityp)%lmn2_size 1201 call wrtout(my_unt,msg,my_mode) 1202 write(msg,'(a,i4)')' lmnmix_sz ...................................... ',Pawtab(ityp)%lmnmix_sz 1203 call wrtout(my_unt,msg,my_mode) 1204 write(msg,'(a,i4)')' Size of radial mesh ............................ ',Pawtab(ityp)%mesh_size 1205 call wrtout(my_unt,msg,my_mode) 1206 write(msg,'(a,i4)')' Size of radial mesh for partial waves........... ',Pawtab(ityp)%partialwave_mesh_size 1207 call wrtout(my_unt,msg,my_mode) 1208 write(msg,'(a,i4)')' Size of radial mesh for [pseudo] core density... ',Pawtab(ityp)%core_mesh_size 1209 call wrtout(my_unt,msg,my_mode) 1210 write(msg,'(a,i4)')' Size of radial mesh for [pseudo] kin core density',Pawtab(ityp)%coretau_mesh_size 1211 call wrtout(my_unt,msg,my_mode) 1212 write(msg,'(a,i4)')' Size of radial mesh for pseudo valence density.. ',Pawtab(ityp)%tnvale_mesh_size 1213 call wrtout(my_unt,msg,my_mode) 1214 write(msg,'(a,i4)')' No of Q-points for tcorespl/tvalespl/tcoretauspl ',Pawtab(ityp)%mqgrid 1215 call wrtout(my_unt,msg,my_mode) 1216 write(msg,'(a,i4)')' No of Q-points for the radial shape functions .. ',Pawtab(ityp)%mqgrid_shp 1217 call wrtout(my_unt,msg,my_mode) 1218 write(msg,'(a,i4)')' Radial shape function type ..................... ',Pawtab(ityp)%shape_type 1219 call wrtout(my_unt,msg,my_mode) 1220 write(msg,'(a,i4)')' shape_lambda ................................... ',Pawtab(ityp)%shape_lambda 1221 call wrtout(my_unt,msg,my_mode) 1222 write(msg,'(a,i4)')' Use pseudized core density ..................... ',Pawtab(ityp)%usetcore 1223 call wrtout(my_unt,msg,my_mode) 1224 write(msg,'(a,i4)')' Option for the use of hat density in XC terms .. ',Pawtab(ityp)%usexcnhat 1225 call wrtout(my_unt,msg,my_mode) 1226 write(msg,'(a,i4)')' Use DFT+U ...................................... ',Pawtab(ityp)%usepawu 1227 call wrtout(my_unt,msg,my_mode) 1228 if (Pawtab(ityp)%usepawu/=0) then 1229 write(msg,'(a,i4)')' L on which U is applied ........................ ',Pawtab(ityp)%lpawu 1230 call wrtout(my_unt,msg,my_mode) 1231 end if 1232 write(msg,'(a,i4)')' Use Local Exact exchange ....................... ',Pawtab(ityp)%useexexch 1233 call wrtout(my_unt,msg,my_mode) 1234 if (Pawtab(ityp)%useexexch/=0) then 1235 write(msg,'(a,i4)')' L on which local exact-exchange is applied ..... ',Pawtab(ityp)%lexexch 1236 call wrtout(my_unt,msg,my_mode) 1237 end if 1238 if (Pawtab(ityp)%usepawu/=0.or.Pawtab(ityp)%useexexch/=0) then 1239 write(msg,'(a,i4)')' Number of (i,j) elements for PAW+U or EXX ..... ',Pawtab(ityp)%ij_proj 1240 call wrtout(my_unt,msg,my_mode) 1241 write(msg,'(a,i4)')' Number of projectors on which U or EXX acts .... ',Pawtab(ityp)%nproju 1242 call wrtout(my_unt,msg,my_mode) 1243 write(msg,'(a,i4)')' Option interaction for PAW+U (double-counting).. ',Pawtab(ityp)%option_interaction_pawu 1244 call wrtout(my_unt,msg,my_mode) 1245 end if 1246 write(msg,'(a,i4)')' Use potential zero ............................. ',Pawtab(ityp)%usepotzero 1247 call wrtout(my_unt,msg,my_mode) 1248 write(msg,'(a,i4)')' Use spin-orbit coupling ........................ ',Pawtab(ityp)%usespnorb 1249 call wrtout(my_unt,msg,my_mode) 1250 1251 ! "Has" flags 1252 write(msg,'(a,i4)')' Has Fock ...................................... ',Pawtab(ityp)%has_fock 1253 call wrtout(my_unt,msg,my_mode) 1254 write(msg,'(a,i4)')' Has kij ...................................... ',Pawtab(ityp)%has_kij 1255 call wrtout(my_unt,msg,my_mode) 1256 write(msg,'(a,i4)')' Has tproj ...................................... ',Pawtab(ityp)%has_tproj 1257 call wrtout(my_unt,msg,my_mode) 1258 write(msg,'(a,i4)')' Has tvale ...................................... ',Pawtab(ityp)%has_tvale 1259 call wrtout(my_unt,msg,my_mode) 1260 write(msg,'(a,i4)')' Has coretau .................................... ',Pawtab(ityp)%has_coretau 1261 call wrtout(my_unt,msg,my_mode) 1262 write(msg,'(a,i4)')' Has vhtnzc ..................................... ',Pawtab(ityp)%has_vhtnzc 1263 call wrtout(my_unt,msg,my_mode) 1264 write(msg,'(a,i4)')' Has vhnzc ...................................... ',Pawtab(ityp)%has_vhnzc 1265 call wrtout(my_unt,msg,my_mode) 1266 write(msg,'(a,i4)')' Has vminushalf ................................. ',Pawtab(ityp)%has_vminushalf 1267 call wrtout(my_unt,msg,my_mode) 1268 write(msg,'(a,i4)')' Has nabla ...................................... ',Pawtab(ityp)%has_nabla 1269 call wrtout(my_unt,msg,my_mode) 1270 write(msg,'(a,i4)')' Has nablaphi ................................... ',Pawtab(ityp)%has_nablaphi 1271 call wrtout(my_unt,msg,my_mode) 1272 write(msg,'(a,i4)')' Has shapefuncg ................................. ',Pawtab(ityp)%has_shapefncg 1273 call wrtout(my_unt,msg,my_mode) 1274 write(msg,'(a,i4)')' Has wvl ........................................ ',Pawtab(ityp)%has_wvl 1275 call wrtout(my_unt,msg,my_mode) 1276 ! 1277 ! Real scalars 1278 write(msg,'(a,es16.8)')' beta ............................................',Pawtab(ityp)%beta 1279 call wrtout(my_unt,msg,my_mode) 1280 write(msg,'(a,es16.8)')' 1/q d(tNcore(q))/dq for q=0 .....................',Pawtab(ityp)%dncdq0 1281 call wrtout(my_unt,msg,my_mode) 1282 write(msg,'(a,es16.8)')' d^2(tNcore(q))/dq^2 for q=0 .....................',Pawtab(ityp)%d2ncdq0 1283 call wrtout(my_unt,msg,my_mode) 1284 write(msg,'(a,es16.8)')' 1/q d(tNvale(q))/dq for q=0 .....................',Pawtab(ityp)%dnvdq0 1285 call wrtout(my_unt,msg,my_mode) 1286 if (Pawtab(ityp)%has_coretau/=0) then 1287 write(msg,'(a,es16.8)')' 1/q d(tTAUcore(q))/dq for q=0 ...................',Pawtab(ityp)%dtaucdq0 1288 call wrtout(my_unt,msg,my_mode) 1289 end if 1290 if (Pawtab(ityp)%has_fock/=0) then 1291 write(msg,'(a,es16.8)')' Core-core Fock energy ..........................',Pawtab(ityp)%ex_cc 1292 call wrtout(my_unt,msg,my_mode) 1293 end if 1294 write(msg,'(a,es16.8)')' XC energy for the core density ..................',Pawtab(ityp)%exccore 1295 call wrtout(my_unt,msg,my_mode) 1296 write(msg,'(a,es16.8)')' Lamb shielding due to core density ..............',Pawtab(ityp)%lamb_shielding 1297 call wrtout(my_unt,msg,my_mode) 1298 write(msg,'(a,es16.8)')' Radius of the PAW sphere ........................',Pawtab(ityp)%rpaw 1299 call wrtout(my_unt,msg,my_mode) 1300 write(msg,'(a,es16.8)')' Compensation charge radius (if >rshp, g(r)=0) ...',Pawtab(ityp)%rshp !(if r>rshp, g(r)=zero) 1301 call wrtout(my_unt,msg,my_mode) 1302 if (Pawtab(ityp)%shape_type==2) then 1303 write(msg,'(a,es16.8)')' Sigma parameter in gaussian shape function ......',Pawtab(ityp)%shape_sigma !(shape_type=2) 1304 call wrtout(my_unt,msg,my_mode) 1305 end if 1306 if (Pawtab(ityp)%usepawu/=0) then 1307 write(msg,'(a,es16.8)')' Value of the U parameter [eV] ...................',Pawtab(ityp)%upawu*Ha_eV 1308 call wrtout(my_unt,msg,my_mode) 1309 write(msg,'(a,es16.8)')' Value of the J parameter [eV] ...................',Pawtab(ityp)%jpawu*Ha_eV 1310 call wrtout(my_unt,msg,my_mode) 1311 end if 1312 if (Pawtab(ityp)%useexexch/=0) then 1313 write(msg,'(a,es16.8)')' Mixing of exact exchange (PBE0) .................',Pawtab(ityp)%exchmix 1314 call wrtout(my_unt,msg,my_mode) 1315 end if 1316 if (associated(Pawtab(ityp)%wvl)) then 1317 write(msg,'(a,es16.8)')' WARNING: This Pawtab structure contains WVL data.' 1318 call wrtout(my_unt,msg,my_mode) 1319 end if 1320 1321 end do ! ityp 1322 1323 ! The other (huge) arrays are not reported.. 1324 1325 end subroutine pawtab_print
m_pawtab/pawtab_set_flags_0D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_set_flags_0D
FUNCTION
Set flags controlling optional arrays in a pawtab datastructure
SOURCE
1028 subroutine pawtab_set_flags_0D(Pawtab,has_coretau,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,& 1029 & has_vhtnzc,has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl) 1030 1031 !Arguments ------------------------------------ 1032 integer,intent(in),optional :: has_coretau,has_fock,has_kij,has_tproj,has_tvale 1033 integer,intent(in),optional :: has_vhnzc,has_vhtnzc,has_vminushalf 1034 integer,intent(in),optional :: has_nabla,has_nablaphi,has_shapefncg,has_wvl 1035 type(pawtab_type),intent(inout) :: Pawtab 1036 1037 !Local variables------------------------------- 1038 1039 ! ************************************************************************* 1040 1041 !@pawtab_type 1042 1043 Pawtab%has_fock =0 1044 Pawtab%has_kij =0 1045 Pawtab%has_tproj =0 1046 Pawtab%has_tvale =0 1047 Pawtab%has_coretau =0 1048 Pawtab%has_vhnzc =0 1049 Pawtab%has_vhtnzc =0 1050 Pawtab%has_nabla =0 1051 Pawtab%has_nablaphi =0 1052 Pawtab%has_shapefncg =0 1053 Pawtab%has_vminushalf=0 1054 Pawtab%has_wvl =0 1055 if (present(has_fock)) Pawtab%has_fock=has_fock 1056 if (present(has_kij)) Pawtab%has_kij=has_kij 1057 if (present(has_tproj)) Pawtab%has_tproj=has_tproj 1058 if (present(has_tvale)) Pawtab%has_tvale=has_tvale 1059 if (present(has_coretau)) Pawtab%has_coretau=has_coretau 1060 if (present(has_vhnzc)) Pawtab%has_vhnzc=has_vhnzc 1061 if (present(has_vhtnzc)) Pawtab%has_vhtnzc=has_vhtnzc 1062 if (present(has_nabla)) Pawtab%has_nabla=has_nabla 1063 if (present(has_nablaphi)) Pawtab%has_nablaphi=has_nablaphi 1064 if (present(has_shapefncg) )Pawtab%has_shapefncg=has_shapefncg 1065 if (present(has_vminushalf))Pawtab%has_vminushalf=has_vminushalf 1066 if (present(has_wvl)) Pawtab%has_wvl=has_wvl 1067 1068 end subroutine pawtab_set_flags_0D
m_pawtab/pawtab_set_flags_1D [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
pawtab_set_flags_1D
FUNCTION
Set flags controlling optional arrays in an array of pawtab datastructures if (present(has_tvale)) Pawtab%has_tvale=has_tvale
SOURCE
1083 subroutine pawtab_set_flags_1D(Pawtab,has_coretau,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,& 1084 & has_vhtnzc,has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl) 1085 1086 !Arguments ------------------------------------ 1087 integer,intent(in),optional :: has_coretau,has_fock,has_kij,has_tproj,has_tvale,has_vhnzc,has_vhtnzc 1088 integer,intent(in),optional :: has_nabla,has_nablaphi,has_shapefncg,has_vminushalf,has_wvl 1089 type(pawtab_type),intent(inout) :: Pawtab(:) 1090 1091 !Local variables------------------------------- 1092 integer :: ii,nn 1093 1094 ! ************************************************************************* 1095 1096 !@pawtab_type 1097 1098 nn=size(Pawtab) 1099 if (nn==0) return 1100 1101 do ii=1,nn 1102 Pawtab(ii)%has_fock =0 1103 Pawtab(ii)%has_kij =0 1104 Pawtab(ii)%has_tproj =0 1105 Pawtab(ii)%has_tvale =0 1106 Pawtab(ii)%has_coretau =0 1107 Pawtab(ii)%has_vhnzc =0 1108 Pawtab(ii)%has_vhtnzc =0 1109 Pawtab(ii)%has_nabla =0 1110 Pawtab(ii)%has_nablaphi =0 1111 Pawtab(ii)%has_shapefncg =0 1112 Pawtab(ii)%has_vminushalf=0 1113 Pawtab(ii)%has_wvl =0 1114 if (present(has_fock)) Pawtab(ii)%has_fock=has_fock 1115 if (present(has_kij)) Pawtab(ii)%has_kij=has_kij 1116 if (present(has_tproj)) Pawtab(ii)%has_tproj=has_tproj 1117 if (present(has_tvale)) Pawtab(ii)%has_tvale=has_tvale 1118 if (present(has_coretau)) Pawtab(ii)%has_coretau=has_coretau 1119 if (present(has_vhnzc)) Pawtab(ii)%has_vhnzc=has_vhnzc 1120 if (present(has_vhtnzc)) Pawtab(ii)%has_vhtnzc=has_vhtnzc 1121 if (present(has_nabla)) Pawtab(ii)%has_nabla=has_nabla 1122 if (present(has_nablaphi)) Pawtab(ii)%has_nablaphi=has_nablaphi 1123 if (present(has_shapefncg)) Pawtab(ii)%has_shapefncg=has_shapefncg 1124 if (present(has_vminushalf))Pawtab(ii)%has_vminushalf=has_vminushalf 1125 if (present(has_wvl)) Pawtab(ii)%has_wvl=has_wvl 1126 end do 1127 1128 end subroutine pawtab_set_flags_1D
m_pawtab/pawtab_type [ Types ]
[ Top ] [ m_pawtab ] [ Types ]
NAME
pawtab_type
FUNCTION
This structured datatype contains TABulated data for PAW (from pseudopotential) used in PAW calculations.
SOURCE
129 type,public :: pawtab_type 130 131 ! WARNING : if you modify this datatype, please check whether there might be creation/destruction/copy routines, 132 ! declared in another part of ABINIT, that might need to take into account your modification. 133 134 !Integer scalars 135 136 integer :: basis_size 137 ! Number of elements for the paw nl basis on the considered atom type 138 139 integer :: has_coretau 140 ! Flag controling use of core kinetic enrgy density (AE and pseudo) 141 ! if 1, [t]coretau() is allocated. 142 ! if 2, [t]coretau() is computed and stored. 143 144 integer :: has_fock 145 ! if 1, onsite matrix elements of the core-valence Fock operator are allocated 146 ! if 2, onsite matrix elements of the core-valence Fock operator are computed and stored 147 148 integer :: has_kij 149 ! if 1, onsite matrix elements of the kinetic operator are allocated 150 ! if 2, onsite matrix elements of the kinetic operator are computed and stored 151 152 integer :: has_shapefncg 153 ! if 1, the spherical Fourier transforms of the radial shape functions are allocated 154 ! if 2, the spherical Fourier transforms of the radial shape functions are computed and stored 155 156 integer :: has_nabla 157 ! if 1, onsite matrix elements of the nabla operator are allocated. 158 ! if 2, onsite matrix elements of the nabla operator are computed and stored. 159 ! if 3, onsite matrix elements of the nabla operator between valence and core states are computed and stored. 160 ! if 4, onsite matrix elements of the nabla operator between valence and core spinor states are are computed and stored. 161 162 integer :: has_nablaphi 163 ! if 1, nablaphi are allocated 164 ! if 2, nablaphi are computed for MetaGGA and stored. 165 166 integer :: has_tproj 167 ! Flag controling use of projectors in real space (0 if tnval is unknown) 168 ! if 1, tproj() is allocated. 169 ! if 2, tproj() is computed and stored. 170 171 integer :: has_tvale 172 ! Flag controling use of pseudized valence density (0 if tnval is unknown) 173 ! if 1, tvalespl() is allocated. 174 ! if 2, tvalespl() is computed and stored. 175 176 integer :: has_vhtnzc 177 ! if 1, space for vhtnzc is allocated 178 ! if 2, vhtnzc has been read from PAW file and stored 179 180 integer :: has_vhnzc 181 ! if 1, space for vhnzc is allocated 182 ! if 2, vhnzc has been computed and stored 183 184 integer :: has_vminushalf 185 ! has_vminushalf=0 ; vminushal is not allocated 186 ! has_vminushalf=1 ; vminushal is not allocated and stored 187 188 integer :: has_wvl 189 ! if 1, data for wavelets (pawwvl) are allocated 190 ! if 2, data for wavelets (pawwvl) are computed and stored 191 192 integer :: ij_proj 193 ! Number of (i,j) elements for the orbitals on which U acts (PAW+U only) 194 ! on the considered atom type (ij_proj=1 (1 projector), 3 (2 projectors)...) 195 ! Also used for local exact-exchange 196 197 integer :: ij_size 198 ! Number of (i,j) elements for the symetric paw basis 199 ! on the considered atom type (ij_size=basis_size*(basis_size+1)/2) 200 201 integer :: lcut_size 202 ! Maximum value of l+1 leading to non zero Gaunt coeffs 203 ! modified by dtset%pawlcutd 204 ! lcut_size=min(2*l_max,dtset%pawlcutd)+1 205 206 integer :: l_size 207 ! Maximum value of l+1 leading to non zero Gaunt coeffs 208 ! l_size=2*l_max-1 209 210 integer :: lexexch 211 ! lexexch gives l on which local exact-exchange is applied for a given type of atom. 212 213 integer :: lmn_size 214 ! Number of (l,m,n) elements for the paw basis 215 216 integer :: lmn2_size 217 ! lmn2_size=lmn_size*(lmn_size+1)/2 218 ! where lmn_size is the number of (l,m,n) elements for the paw basis 219 220 integer :: lmnmix_sz 221 ! lmnmix_sz=number of klmn=(lmn,lmn_prime) verifying l<=lmix and l_prime<=lmix 222 223 integer :: lpawu 224 ! lpawu gives l on which U is applied for a given type of atom. 225 226 integer :: nproju 227 ! nproju is the number of projectors for orbitals on which paw+u acts. 228 ! Also used for local exact-exchange 229 230 integer :: option_interaction_pawu 231 ! Option for interaction energy (PAW+U) in case of non-collinear magnetism: 232 ! 1: E_int=-J/4.N.(N-2) 233 ! 2: E_int=-J/2.(Nup.(Nup-1)+Ndn.(Ndn-1)) (Nup and Ndn are ill-defined) 234 ! 3: E_int=-J/4.( N.(N-2) + mx^2 + my^2 + mz^2 ) 235 236 integer :: mesh_size 237 ! Dimension of radial mesh for generic arrays contained in this pawtab datastructure 238 ! The mesh is usually defined up to the PAW augmentation region boundary 239 ! (+ a few additional points). May be different from pawrad%mesh_size 240 241 integer :: core_mesh_size 242 ! Dimension of radial mesh for core density 243 244 integer :: coretau_mesh_size 245 ! Dimension of radial mesh for core density 246 247 integer :: vminus_mesh_size 248 ! Dimension of radial mesh for vminushalf 249 250 integer :: partialwave_mesh_size 251 ! Dimension of radial mesh for partial waves (phi, tphi) 252 ! May be different from pawrad%mesh_size and pawtab%mesh_size 253 254 integer :: tnvale_mesh_size 255 ! Dimension of radial mesh for tnvale 256 257 integer :: mqgrid 258 ! Number of points in the reciprocal space grid on which 259 ! the radial functions (tcorespl, tvalespl...) are specified 260 ! Same as psps%mqgrid_vl 261 262 integer :: mqgrid_shp 263 ! Number of points in the reciprocal space grid on which 264 ! the radial shape functions (shapefncg) are given 265 266 integer :: usespnorb 267 ! usespnorb=0 ; no spin-orbit coupling 268 ! usespnorb=1 ; spin-orbit coupling 269 270 integer :: shape_lambda 271 ! Lambda parameter in gaussian shapefunction (shape_type=2) 272 273 integer :: shape_type 274 ! Radial shape function type 275 ! shape_type=-1 ; g(r)=numeric (read from psp file) 276 ! shape_type= 1 ; g(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 if r<=rshp, zero if r>rshp 277 ! shape_type= 2 ; g(r)=exp[-(r/sigma)**lambda] 278 ! shape_type= 3 ; gl(r)=Alpha(1,l)*jl(q(1,l)*r)+Alpha(2,l)*jl(q(2,l)*r) for each l 279 280 integer :: useexexch 281 ! useexexch=0 ; do not use local exact-exchange 282 ! useexexch=1 ; use local exact-exchange 283 284 integer :: usepawu 285 ! usepawu= 0 ; do not use PAW+U formalism 286 ! usepawu= 1 ; use PAW+U formalism (Full localized limit) 287 ! usepawu= 2 ; use PAW+U formalism (Around Mean Field) 288 ! usepawu= 3 ; use PAW+U formalism (Around Mean Field) - Alternative 289 ! usepawu= 4 ; use PAW+U formalism (FLL) without polarization in the XC 290 ! usepawu=-1 ; use PAW+U formalism (FLL) - No use of the occupation matrix - Experimental 291 ! usepawu=-2 ; use PAW+U formalism (AMF) - No use of the occupation matrix - Experimental 292 ! usepawu=-4 ; use PAW+U formalism (FLL) without polarization in the XC - No use of the occupation matrix - Experimental 293 ! usepawu=10 ; use PAW+U within DMFT 294 ! usepawu=14 ; use PAW+U within DMFT without polarization in the XC 295 296 integer :: usepotzero 297 ! usepotzero=0 if it is the Kresse-Joubert convention 298 ! usepotzero=1 if it is the new convention 299 ! usepotzero=2 if it is the PWscf convention 300 301 integer :: usetcore 302 ! Flag controling use of pseudized core density (0 if tncore=zero) 303 304 integer :: usexcnhat 305 ! 0 if compensation charge density is not included in XC terms 306 ! 1 if compensation charge density is included in XC terms 307 308 !Real (real(dp)) scalars 309 310 real(dp) :: beta 311 ! contains the integral of the difference between vH[nZc] and vH[tnZc] 312 313 real(dp) :: dncdq0 314 ! Gives 1/q d(tNcore(q))/dq for q=0 315 ! (tNcore(q) = FT of pseudo core density) 316 317 real(dp) :: d2ncdq0 318 ! Gives contribution of d2(tNcore(q))/d2q for q=0 319 ! \int{(16/15)*pi^5*n(r)*r^6* dr} 320 ! (tNcore(q) = FT of pseudo core density) 321 322 real(dp) :: dnvdq0 323 ! Gives 1/q d(tNvale(q))/dq for q=0 324 ! (tNvale(q) = FT of pseudo valence density) 325 326 real(dp) :: dtaucdq0 327 ! Gives 1/q d(tTAUcore(q))/dq for q=0 328 ! (tTAUcore(q) = FT of pseudo core kinetic density) 329 330 real(dp) :: ex_cc 331 ! Exchange energy for the core-core interaction of the Fock operator 332 333 real(dp) :: exccore 334 ! Exchange-correlation energy for the core density 335 336 real(dp) :: exchmix 337 ! mixing of exact exchange; default is 0.25 (PBE0) 338 339 real(dp) :: f4of2_sla 340 ! Ratio of Slater Integrals F4 and F2 341 342 real(dp) :: f6of2_sla 343 ! Ratio of Slater Integrals F6 and F4 344 345 real(dp) :: jpawu 346 ! Value of J parameter for paw+u for a given type. 347 348 real(dp) :: lamb_shielding=0.0D0 349 ! Lamb shielding used in NMR shielding calcs (see m_orbmag.F90) 350 351 real(dp) :: rpaw 352 ! Radius of PAW sphere 353 354 real(dp) :: rshp 355 ! Compensation charge radius (if r>rshp, g(r)=zero) 356 357 real(dp) :: rcore 358 ! Radius of core corrections (rcore >= rpaw) 359 360 real(dp) :: rcoretau 361 ! Radius of kinetic core corrections (rcoretau >= rpaw) 362 363 real(dp) :: shape_sigma 364 ! Sigma parameter in gaussian shapefunction (shape_type=2) 365 366 real(dp) :: upawu 367 ! Value of U parameter for paw+u for a given type. 368 369 !Objects 370 type(wvlpaw_type), pointer :: wvl 371 !variable containing objects needed 372 !for wvl+paw implementation 373 !Warning: it is a pointer; it has to be allocated before use 374 375 !Integer arrays 376 377 integer, allocatable :: indklmn(:,:) 378 ! indklmn(8,lmn2_size) 379 ! Array giving klm, kln, abs(il-jl), (il+jl), ilm and jlm, ilmn and jlmn for each klmn=(ilmn,jlmn) 380 ! Note: ilmn=(il,im,in) and ilmn<=jlmn 381 382 integer, allocatable :: indlmn(:,:) 383 ! indlmn(6,lmn_size) 384 ! For each type of psp, 385 ! array giving l,m,n,lm,ln,spin for i=lmn (if useylm=1) 386 387 integer, allocatable :: klmntomn(:,:) 388 ! klmntomn(4,lmn2_size) 389 ! Array giving im, jm ,in, and jn for each klmn=(ilmn,jlmn) 390 ! Note: ilmn=(il,im,in) and ilmn<=jlmn 391 ! NB: klmntomn is an application and not a bijection 392 393 integer, allocatable :: kmix(:) 394 ! kmix(lmnmix_sz) 395 ! Indirect array selecting the klmn=(lmn,lmn_prime) verifying l<=lmix and l_prime<=lmix 396 397 integer, allocatable :: lnproju(:) 398 ! lnproju(nproju) gives ln (index for phi) for each projectors on which U acts (PAW+U only) 399 ! nproju is 1 or 2 and is the number of projectors for correlated orbitals 400 ! Also used for local exact-exchange 401 402 integer, allocatable :: orbitals(:) 403 ! (basis_size) 404 ! gives the l quantum number per basis element 405 406 !Real (real(dp)) arrays 407 408 real(dp), allocatable :: coredens(:) 409 ! coredens(mesh_size) 410 ! Gives the core density of the atom 411 412 real(dp), allocatable :: coretau(:) 413 ! coretau(mesh_size) 414 ! Gives the kinetic energy density of the atom 415 416 real(dp), allocatable :: dij0(:) 417 ! dij0(lmn2_size) 418 ! Part of the Dij term (non-local operator) completely 419 ! calculated in the atomic data part 420 421 real(dp), allocatable :: dltij(:) 422 ! dltij(lmn2_size) 423 ! Factor used to compute sums over klmn=(ilmn,jlmn) 424 ! ((ilmn,ilmn) term has to be added once) 425 ! dltij(klmn)=1 if ilmn=jlmn, else dltij(klmn)=2 426 427 real(dp), allocatable :: dshpfunc(:,:,:) 428 ! shapefunc(mesh_size,l_size,4) 429 ! Gives the 4 first derivatives of radial shape function 430 ! for each l component; used only if shape_type=-1 431 432 real(dp), allocatable :: eijkl(:,:) 433 ! eijkl(lmn2_size,lmn2_size) 434 ! Hartree kernel for the on-site terms (E_hartree=Sum_ijkl[rho_ij rho_kl e_ijkl]) 435 ! Used for Hartree and/or Fock contributions 436 437 real(dp), allocatable :: eijkl_sr(:,:) 438 ! eijkl_sr(lmn2_size,lmn2_size) 439 ! Screened Hartree kernel for the on-site terms (E_hartree=Sum_ijkl[rho_ij rho_kl e_ijkl_sr]) 440 ! Used for screened Fock contributions 441 442 real(dp), allocatable :: euijkl(:,:,:,:,:) 443 ! euijkl(3,lmn_size,lmn_size,lmn_size,lmn_size) 444 ! PAW+U kernel for the on-site terms ( E_PAW+U = 0.5 * Sum_ijkl Sum_s1s2 [rho_ij^s1 rho_kl^s2 euijkl(s1,s2)] ) 445 ! Contrary to eijkl and eijkl_sr, euijkl is not invariant with respect to the permutations i <--> j or k <--> l 446 ! However, it is still invariant with respect to the permutation i,k <--> j,l, see pawpuxinit.F90 447 ! Also, it depends on two spin indexes 448 ! Used for PAW+U contributions 449 450 real(dp), allocatable :: euij_fll(:) 451 ! euij_fll(lmn2_size) 452 ! Double counting part of the PAW+U kernel in the "fully localized limit".This term is only linear with respect to rho_ij, 453 ! while euijkl is quadratic. 454 ! Used for PAW+U contributions 455 456 real(dp), allocatable :: ex_cvij(:) 457 ! ex_cvij(lmn2_size)) 458 ! Onsite exact_exchange matrix elements for core-valence interactions of the Fock operator 459 460 real(dp), allocatable :: fk(:,:) 461 ! fk(6,4) 462 ! Slater integrals used for local exact exchange 463 464 real(dp), allocatable :: gammaij(:) 465 ! gammaij(lmn2_size) 466 ! background contribution from the densities 467 468 real(dp), allocatable :: gnorm(:) 469 ! gnorm(l_size) 470 ! Give the the normalization factor of each radial shape function 471 472 real(dp), allocatable :: kij(:) 473 ! kij(lmn2_size)) 474 ! Onsite matrix elements <phi|\kinetic|phj>-<tphi|\kinetic|tphj> 475 476 real(dp), allocatable :: nabla_ij(:,:,:) 477 ! nabla_ij(3,lmn_size,lmn_size) 478 ! Onsite matrix elements <phi|\nabla|phj>-<tphi|\nabla|tphj> 479 480 real(dp), allocatable :: nabla_im_ij(:,:,:) 481 ! nabla_im_ij(3,lmn_size,lmn_size) 482 ! Imaginary part of onsite matrix elements <phi|\nabla|phj>-<tphi|\nabla|tphj> 483 ! Used in case of core spinor wave functions 484 485 real(dp), allocatable :: nablaphi(:,:) 486 ! nablaphi(partialwave_mesh_size, basis_size) 487 ! store the results of dphi/dr-(1/r)phi 488 489 real(dp), allocatable :: phi(:,:) 490 ! phi(partialwave_mesh_size, basis_size) 491 ! Gives the paw electron wavefunctions on the radial grid 492 493 real(dp), allocatable :: phiphj(:,:) 494 ! phiphj(mesh_size,ij_size) 495 ! Useful product Phi(:,i)*Phi(:,j) 496 497 real(dp), allocatable :: phiphjint(:) 498 ! phiphjint(ij_proj) 499 ! Integration of Phi(:,i)*Phi(:,j) for DFT+U/local exact-exchange occupation matrix 500 501 real(dp), allocatable :: ph0phiint(:) 502 ! ph0phjint(ij_proj) 503 ! Integration of Phi(:,1)*Phi(:,j) for LDA+DMFT projections 504 505 real(dp), allocatable :: qgrid_shp(:) 506 ! qgrid_shp(mqgrid_shp) 507 ! Grid of points in reciprocal space on which the shape functions are given 508 509 real(dp), allocatable :: qijl(:,:) 510 ! qijl(l_size**2,lmn2_size) 511 ! The qijl are the moments of the charge density difference between 512 ! the AE and PS partial wave for each channel (i,j). They take part 513 ! to the building of the compensation charge 514 515 real(dp), allocatable :: rad_for_spline(:) 516 ! rad_for_spline(mesh_size) 517 ! Radial mesh used to spline quantities on radial mesh; 518 ! Allocated and used only when 519 ! shape_type=-1 (numerical shape function) 520 ! or usedvloc=1 (use of vloc derivative) 521 522 real(dp), allocatable :: rhoij0(:) 523 ! rhoij0(lmn2_size) 524 ! Initial guess for rhoij 525 526 real(dp), allocatable :: shape_alpha(:,:) 527 ! shape_alpha(2,l_size) 528 ! Alpha_i parameters in Bessel shapefunctions (shape_type=3) 529 530 real(dp), allocatable :: shape_q(:,:) 531 ! shape_q(2,l_size) 532 ! Q_i parameters in Bessel shapefunctions (shape_type=3) 533 534 real(dp), allocatable :: shapefunc(:,:) 535 ! shapefunc(mesh_size,l_size) 536 ! Gives the normalized radial shape function for each l component 537 538 real(dp), allocatable :: shapefncg(:,:,:) 539 ! shapefncg(mqgrid_shp,2,l_size) 540 ! Gives the spherical Fourier transform of the radial shape function 541 ! for each l component (for each qgrid_shp(i)) + second derivative 542 543 real(dp), allocatable :: sij(:) 544 ! sij(lmn2_size) 545 ! Nonlocal part of the overlap operator 546 547 real(dp), allocatable :: tcoredens(:,:) 548 ! tcoredens(core_mesh_size,1) 549 ! Gives the pseudo core density of the atom 550 ! In PAW+WVL: 551 ! tcoredens(core_mesh_size,2:6) 552 ! are the first to the fifth derivatives of the pseudo core density. 553 554 real(dp), allocatable :: tcoretau(:) 555 ! tcoretau(coretau_mesh_size) 556 ! Gives the pseudo core kinetic energy density of the atom 557 558 real(dp), allocatable :: tcorespl(:,:) 559 ! tcorespl(mqgrid,2) 560 ! Gives the pseudo core density in reciprocal space on a regular grid 561 562 real(dp), allocatable :: tcoretauspl(:,:) 563 ! tcoretauspl(mqgrid,2) 564 ! Gives the pseudo kinetic core density in reciprocal space on a regular grid 565 566 real(dp), allocatable :: tnablaphi(:,:) 567 ! tphi(partialwave_mesh_size,basis_size) 568 ! Gives, on the radial grid, the paw atomic pseudowavefunctions 569 570 real(dp), allocatable :: tphi(:,:) 571 ! tphi(partialwave_mesh_size,basis_size) 572 ! Gives, on the radial grid, the paw atomic pseudowavefunctions 573 574 real(dp), allocatable :: tphitphj(:,:) 575 ! tphitphj(mesh_size,ij_size) 576 ! Useful product tPhi(:,i)*tPhi(:,j) 577 578 real(dp), allocatable :: tproj(:,:) 579 ! non-local projectors 580 581 real(dp), allocatable :: tvalespl(:,:) 582 ! tvalespl(mqgrid,2) 583 ! Gives the pseudo valence density in reciprocal space on a regular grid 584 585 real(dp), allocatable :: Vee(:,:,:,:) 586 ! PAW+U: 587 ! Screened interaction matrix deduced from U and J parameters 588 ! computed on the basis of orbitals on which U acts. 589 590 real(dp), allocatable :: Vex(:,:,:,:,:) 591 ! Local exact-exchange: 592 ! Screened interaction matrix deduced from calculation of Slater integrals 593 ! computed on the basis of orbitals on which local exact exchange acts. 594 595 real(dp), allocatable :: vhtnzc(:) 596 ! vhtnzc(mesh_size) 597 ! Hartree potential for pseudized Zc density, v_H[\tilde{n}_{Zc}] 598 ! read in from PAW file 599 600 real(dp), allocatable :: VHnZC(:) 601 ! VHnZC(mesh_size) 602 ! Hartree potential for Zc density, v_H[n_{Zc}] 603 ! constructed from core density in PAW file (see psp7in.F90) 604 605 real(dp), allocatable :: vminushalf(:) 606 ! vminushalf(mesh_size) 607 ! External potential for LDA minus half calculation 608 ! read in from PAW file 609 610 real(dp), allocatable :: zioneff(:) 611 ! zioneff(ij_proj) 612 ! "Effective charge"*n "seen" at r_paw, deduced from Phi at r_paw, n: 613 ! pricipal quantum number 614 ! good approximation to model wave function outside PAW-sphere through 615 616 end type pawtab_type 617 618 public :: pawtab_free ! Free memory 619 public :: pawtab_nullify ! Nullify content 620 public :: pawtab_get_lsize ! Get the max. l for a product of 2 partial waves 621 public :: pawtab_set_flags ! Set the value of the internal flags 622 public :: pawtab_print ! Printout of the object. 623 public :: pawtab_bcast ! MPI broadcast the object 624 625 interface pawtab_nullify 626 module procedure pawtab_nullify_0D 627 module procedure pawtab_nullify_1D 628 end interface pawtab_nullify 629 630 interface pawtab_free 631 module procedure pawtab_free_0D 632 module procedure pawtab_free_1D 633 end interface pawtab_free 634 635 interface pawtab_set_flags 636 module procedure pawtab_set_flags_0D 637 module procedure pawtab_set_flags_1D 638 end interface pawtab_set_flags
m_pawtab/wvlpaw_allocate [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
wvlpaw_allocate
FUNCTION
Allocate (if necessary) and nullify content of a wvlpaw pointer
SIDE EFFECTS
wvlpaw<type(wvlpaw_type)>=datastructure to be allocated.
SOURCE
2946 subroutine wvlpaw_allocate(wvlpaw) 2947 2948 !Arguments ------------------------------------ 2949 type(wvlpaw_type),pointer :: wvlpaw 2950 2951 ! ************************************************************************* 2952 2953 !@wvlpaw_type 2954 2955 if (.not.associated(wvlpaw)) then 2956 LIBPAW_DATATYPE_ALLOCATE(wvlpaw,) 2957 call wvlpaw_nullify(wvlpaw) 2958 end if 2959 2960 wvlpaw%npspcode_init_guess=10 2961 2962 end subroutine wvlpaw_allocate
m_pawtab/wvlpaw_free [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
wvlpaw_free
FUNCTION
Deallocate arrays and nullify flags in a wvlpaw structure
SIDE EFFECTS
wvlpaw<type(wvlpaw_type)>=datastructure to be destroyed. All allocated arrays are deallocated.
SOURCE
2980 subroutine wvlpaw_free(wvlpaw) 2981 2982 !Arguments ------------------------------------ 2983 type(wvlpaw_type),pointer :: wvlpaw 2984 2985 ! ************************************************************************* 2986 2987 !@wvlpaw_type 2988 2989 if (.not.associated(wvlpaw)) return 2990 2991 if(allocated(wvlpaw%pngau)) then 2992 LIBPAW_DEALLOCATE(wvlpaw%pngau) 2993 end if 2994 if(allocated(wvlpaw%parg)) then 2995 LIBPAW_DEALLOCATE(wvlpaw%parg) 2996 end if 2997 if(allocated(wvlpaw%pfac)) then 2998 LIBPAW_DEALLOCATE(wvlpaw%pfac) 2999 end if 3000 3001 wvlpaw%npspcode_init_guess=0 3002 wvlpaw%ptotgau=0 3003 3004 call wvlpaw_rholoc_free(wvlpaw%rholoc) 3005 3006 LIBPAW_DATATYPE_DEALLOCATE(wvlpaw) 3007 3008 end subroutine wvlpaw_free
m_pawtab/wvlpaw_nullify [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
wvlpaw_nullify
FUNCTION
Nullify flags in a wvlpaw structure
SIDE EFFECTS
wvlpaw=datastructure to be nullified
SOURCE
3025 subroutine wvlpaw_nullify(wvlpaw) 3026 3027 !Arguments ------------------------------------ 3028 type(wvlpaw_type),pointer :: wvlpaw 3029 3030 ! ************************************************************************* 3031 3032 !@wvlpaw_type 3033 if (.not.associated(wvlpaw)) return 3034 3035 wvlpaw%npspcode_init_guess=0 3036 wvlpaw%ptotgau=0 3037 3038 call wvlpaw_rholoc_nullify(wvlpaw%rholoc) 3039 3040 end subroutine wvlpaw_nullify
m_pawtab/wvlpaw_rholoc_free [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
wvlpaw_rholoc_free
FUNCTION
Deallocate arrays and nullify flags in a wvlpaw%rholoc structure
SIDE EFFECTS
wvlpaw_rholoc<type(wvlpaw_rholoc_type)>=datastructure to be destroyed. All allocated arrays are deallocated.
SOURCE
3058 subroutine wvlpaw_rholoc_free(wvlpaw_rholoc) 3059 3060 !Arguments ------------------------------------ 3061 type(wvlpaw_rholoc_type),intent(inout) :: wvlpaw_rholoc 3062 3063 ! ************************************************************************* 3064 3065 !@wvlpaw_rholoc_type 3066 3067 if(allocated(wvlpaw_rholoc%d)) then 3068 LIBPAW_DEALLOCATE(wvlpaw_rholoc%d) 3069 end if 3070 if(allocated(wvlpaw_rholoc%rad)) then 3071 LIBPAW_DEALLOCATE(wvlpaw_rholoc%rad) 3072 end if 3073 3074 wvlpaw_rholoc%msz=0 3075 3076 end subroutine wvlpaw_rholoc_free
m_pawtab/wvlpaw_rholoc_nullify [ Functions ]
[ Top ] [ m_pawtab ] [ Functions ]
NAME
wvlpaw_rholoc_nullify
FUNCTION
Nullify flags in a wvlpaw%rholoc structure
SIDE EFFECTS
wvlpaw_rholoc<type(wvlpaw_rholoc_type)>=datastructure to be nullified.
SOURCE
3093 subroutine wvlpaw_rholoc_nullify(wvlpaw_rholoc) 3094 3095 !Arguments ------------------------------------ 3096 type(wvlpaw_rholoc_type),intent(inout) :: wvlpaw_rholoc 3097 3098 ! ************************************************************************* 3099 3100 !@wvlpaw_rholoc_type 3101 3102 wvlpaw_rholoc%msz=0 3103 3104 end subroutine wvlpaw_rholoc_nullify
m_pawtab/wvlpaw_rholoc_type [ Types ]
[ Top ] [ m_pawtab ] [ Types ]
NAME
wvlpaw_rholoc_type
FUNCTION
Objects for WVL+PAW
SOURCE
47 type,public :: wvlpaw_rholoc_type 48 49 integer :: msz 50 ! mesh size 51 52 real(dp),allocatable :: d(:,:) 53 ! local rho and derivatives 54 55 real(dp),allocatable :: rad(:) 56 ! radial mesh 57 58 end type wvlpaw_rholoc_type 59 60 public :: wvlpaw_rholoc_free ! Free memory 61 public :: wvlpaw_rholoc_nullify ! Nullify content
m_pawtab/wvlpaw_type [ Types ]
[ Top ] [ m_pawtab ] [ Types ]
NAME
wvlpaw_type
FUNCTION
Objects for WVL+PAW
SOURCE
75 type,public :: wvlpaw_type 76 77 ! WARNING : if you modify this datatype, please check whether there might be creation/destruction/copy routines, 78 ! declared in another part of ABINIT, that might need to take into account your modification. 79 80 !Integer scalars 81 82 integer :: npspcode_init_guess 83 ! This is for the PAW-WVL case, only for the initial guess 84 85 integer :: ptotgau 86 ! total number of complex gaussians 87 ! for tproj 88 89 integer,allocatable :: pngau(:) 90 ! number of complex gaussians per basis element 91 ! for tproj 92 93 !Real pointers 94 95 real(dp),allocatable :: parg(:,:) 96 !argument of Gaussians 97 98 real(dp),allocatable :: pfac(:,:) 99 !factors of Gaussians 100 101 !Other scalars 102 103 type(wvlpaw_rholoc_type) :: rholoc 104 ! local density 105 ! d(:,1): local rho 106 ! d(:,2): local rho 2nd-derivative 107 ! d(:,3): local pot 108 ! d(:,4): local pot 2nd-derivative 109 110 end type wvlpaw_type 111 112 public :: wvlpaw_allocate ! Allocate memory 113 public :: wvlpaw_free ! Free memory 114 public :: wvlpaw_nullify
m_pawtap/pawtab_get_lsize [ Functions ]
NAME
pawtab_get_lsize
FUNCTION
From an array of pawtab datastructures, get, for each atom, the value of "l_size" parameter. l_size is the maximum value of l accessible by a product of 2 partial waves; it may be cut by dtset%pawlcutd parameter
INPUTS
[mpi_atmtab(:)]=--optional-- indexes of the atoms treated by current proc natom= number of atoms (may be a local or absolute number of atoms) typat(:)= list of atom types
OUTPUT
l_size_atm(natom)=output array of l_size values (for each atom)
NOTES
This function returns an allocatable integer array which may be allocated on the fly.
SOURCE
1354 subroutine pawtab_get_lsize(Pawtab,l_size_atm,natom,typat, & 1355 & mpi_atmtab) ! Optional argument 1356 1357 !Arguments ------------------------------------ 1358 !scalars 1359 integer,intent(in) :: natom 1360 !arrays 1361 integer,intent(in) :: typat(:) 1362 integer,optional,intent(in) :: mpi_atmtab(:) 1363 integer,allocatable,intent(inout) :: l_size_atm(:) 1364 type(pawtab_type),intent(in) :: pawtab(:) 1365 1366 !Local variables------------------------------- 1367 integer :: ia,ityp,natom_typat 1368 character(len=100) :: msg 1369 1370 ! ************************************************************************* 1371 1372 !@pawtab_type 1373 1374 natom_typat=count(typat>0) 1375 if (size(pawtab)<maxval(typat)) then 1376 msg='error on pawtab size!' 1377 LIBPAW_BUG(msg) 1378 end if 1379 1380 if (.not.allocated(l_size_atm)) then 1381 LIBPAW_ALLOCATE(l_size_atm,(natom)) 1382 else if (size(l_size_atm)/=natom) then 1383 LIBPAW_DEALLOCATE(l_size_atm) 1384 LIBPAW_ALLOCATE(l_size_atm,(natom)) 1385 end if 1386 1387 if (natom==0) return 1388 1389 if (natom==natom_typat) then 1390 1391 !First case: sequential mode 1392 do ia=1,natom 1393 ityp=typat(ia) 1394 l_size_atm(ia)=pawtab(ityp)%lcut_size 1395 end do 1396 1397 else 1398 1399 !2nd case: parallel mode 1400 if (.not.present(mpi_atmtab)) then 1401 msg='optional args error!' 1402 LIBPAW_BUG(msg) 1403 end if 1404 do ia=1,natom 1405 ityp=typat(mpi_atmtab(ia)) 1406 l_size_atm(ia)=pawtab(ityp)%lcut_size 1407 end do 1408 1409 end if 1410 1411 end subroutine pawtab_get_lsize