mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 06:05:44 -04:00
Start BSE branch
This commit is contained in:
Daniel Mejia-Rodriguez
edoapra
parent
554aef3e30
commit
e74b2e5920
8 changed files with 373 additions and 8 deletions
32
src/bsemol/GNUmakefile
Normal file
32
src/bsemol/GNUmakefile
Normal file
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@ -0,0 +1,32 @@
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OBJ = bsemol.o bse_input.o
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USES_BLAS =
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OBJ_OPTIMIZE =
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LIBRARY = libbsemol.a
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HEADERS = ../nwdft/include/cdft.fh ../nwdft/grid/cgridfile.fh
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LIB_DEFINES =
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LIB_INCLUDES = -I./
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include ../config/makefile.h
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ifeq ($(_USE_SCALAPACK),Y)
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_USE_ELPA = $(shell ${GA_PATH}/bin/ga-config --use_elpa| awk ' /1/ {print "Y"}')
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ifeq ($(_USE_ELPA),Y)
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LIB_DEFINES += -DUSE_ELPA
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endif
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#assuming we have GAPZHEEVD
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GOTGAPZHEEVD= Y
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ifeq ($(GOTGAPZHEEVD),Y)
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LIB_DEFINES += -DUSE_GAPZHEEVD
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endif
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_PDSYEVR = $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] && nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
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ifeq ($(_PDSYEVR),Y)
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LIB_DEFINES += -DUSE_PDSYEVR
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endif
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endif
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include ../config/makelib.h
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35
src/bsemol/bse.fh
Normal file
35
src/bsemol/bse.fh
Normal file
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@ -0,0 +1,35 @@
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double precision, parameter :: ha2ev = 27.211386245988d0
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type :: bse_params_t
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sequence
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integer :: rtdb
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integer :: me, nprocs, iMaxThreads
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integer :: ipol
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logical :: main, odft
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c
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integer :: natoms
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integer :: nmo
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integer :: nocc(2),nvir(2),npoles(2)
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integer :: noqp(2),nvqp(2),nstates(2),mynpoles(2)
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integer :: oolo(2),oohi(2)
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integer :: ovlo(2),ovhi(2)
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integer :: vvlo(2),vvhi(2)
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integer :: llmo(2),nqp(2)
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integer :: ngl
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double precision :: tol2e, eta
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c
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integer :: l_evals, k_evals
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integer :: l_occ, k_occ
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c
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integer :: fd
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c
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integer :: g_movecs(2), g_moeris, g_sols
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integer :: g_erioo(2), g_eriov(2), g_erivv(2), g_erim
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logical :: noio
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c
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logical :: ncap, davidson, lanczos
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double precision :: thresh, fdstep, vxddp(2), vxddm(2)
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end type bse_params_t
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76
src/bsemol/bse_input.F
Normal file
76
src/bsemol/bse_input.F
Normal file
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@ -0,0 +1,76 @@
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subroutine bse_input(rtdb)
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c
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c Input parser for molecular BSE module
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c
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c Daniel Mejia-Rodriguez
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c November 2022
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c
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implicit none
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c
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#include "errquit.fh"
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#include "util.fh"
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#include "inp.fh"
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#include "rtdb.fh"
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#include "mafdecls.fh"
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#include "stdio.fh"
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c
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integer rtdb
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character*255 test
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character(*), parameter :: pname = "bse_input: "
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c
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integer, parameter :: num_dirs = 2
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character*11 dirs(num_dirs)
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data dirs / 'method', 'end' /
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c
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integer ind, qpiter,eviter,noqp(2),nvqp(2), ngl, first
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double precision threshold, eta
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double precision, parameter :: ha2ev = 27.211386245988d0
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c
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c Set default values and put them in RTDB
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c
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call bse_defaults(rtdb)
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c
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c Parse the input file
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c
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10 if (.not. inp_read()) then
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call errquit(pname//'failed to read input',0,INPUT_ERR)
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endif
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c
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if (.not. inp_a(test)) then
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call errquit(pname//'failed to read keyword',0,INPUT_ERR)
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endif
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c
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if (.not.inp_match(num_dirs, .false., test, dirs, ind)) then
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call errquit(pname//'unknown directive', 0, INPUT_ERR)
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end if
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c
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goto (100, 9999) ind
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call errquit(pname//'unknown directive',ind, INPUT_ERR)
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c
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c -----------------------------------------------------------------
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c
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c method
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c
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100 if (.not. inp_a(test))
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& call errquit(pname//'could not read method', 100, INPUT_ERR)
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if (inp_compare(.false.,'analytic',test)) then
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if (.not.rtdb_put(rtdb, 'bse:analytic', mt_log, 1, .true.))
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& call errquit(pname//'rtdb_put failed', 101, RTDB_ERR)
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elseif (inp_compare(.false.,'bse:davidson',test)) then
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if (.not.rtdb_put(rtdb, 'bse:davidson', mt_log, 1, .true.))
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& call errquit(pname//'rtdb_put failed', 102, RTDB_ERR)
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elseif (inp_compare(.false.,'bse:lanczos',test)) then
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if (.not.rtdb_put(rtdb, 'bse:davidson', mt_log, 1, .true.))
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& call errquit(pname//'rtdb_put failed', 103, RTDB_ERR)
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else
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call errquit(pname//'unknown BSE method',104,INPUT_ERR)
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endif
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goto 10
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c
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c normal termination
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c
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9999 return
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c
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end subroutine bse_input
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73
src/bsemol/bsemol.F
Normal file
73
src/bsemol/bsemol.F
Normal file
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@ -0,0 +1,73 @@
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logical function bsemol(rtdb)
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implicit none
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#include "rtdb.fh"
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integer rtdb
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c
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logical bse_doit
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external bse doit
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c
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logical status
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c
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status = rtdb_cput(rtdb,'dft:theory', 1, 'dft')
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if (status) status = bse_doit(rtdb)
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bsemol = status
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call grid_cleanup(.false.)
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c
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end function
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c
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c -----------------------------------------------------------------
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c
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logical function bse_doit(rtdb)
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implicit none
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#include "errquit.fh"
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#include "global.fh"
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#include "rtdb.fh"
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#include "stdio.fh"
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#include "util.fh"
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#include "bse.fh"
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integer, intent(in) :: rtdb
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character(*), parameter :: pname = "bse_doit: "
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type(bse_params_t) :: params
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character*80 theory
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integer me
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c
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c -----------------------------------------------------------------
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c
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c Initialize
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c
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bse_doit = .false.
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c
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c Determine the theory we are using
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c
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if (.not. rtdb_cget(rtdb, "dft:theory", 1, theory))
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$ call errquit(pname//"theory not specified",0,RTDB_ERR)
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c
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c Initialize GW calculation
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c
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params%rtdb = rtdb
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params%me = ga_nodeid()
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c
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call bse_init(params)
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c
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if (theory.eq."dft") then
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if (params%davidson) then
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call bse_davidson(params)
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else
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call bse_analytic(params)
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endif
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c
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elseif (theory.eq.'sodft') then
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call errquit(pname//"spin-orbit not implemented",0,0)
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else
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call errquit(pname//"invalid theory: "//trim(theory),0,0)
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endif
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c
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call bse_finalize(params)
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bse_doit = .true.
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c
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c -----------------------------------------------------------------
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c
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end function
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@ -21,7 +21,7 @@ KNOWN_MODULE_SUBDIRS = NWints atomscf ddscf develop gradients moints nwdft \
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property solvation nwpw fft rimp2_grad python argos analyz diana nwmd cafe space \
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drdy vscf uccsdt qmmm rism qmd etrans tce geninterface bq mm cons\
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perfm dntmc smd nbo dangchang leps ccca lucia dimqm rdmft fcidump\
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gwmol xtb nwc_columbus
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gwmol xtb nwc_columbus bsemol
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# These are the libraries for the high-level modules. They should be
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# specified in an order that will link correctly, but that shouldn't
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@ -36,7 +36,7 @@ KNOWN_MODULE_LIBS = -ltest -lccsd -llucia -lmcscf -lselci -lmp2 -lmoints \
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-lcafe -lspace -lanalyze -ldiana -lqhop \
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-lpfft -ldplot -lnwpython -ldrdy -lvscf -lqmmm -lrism -lqmd -letrans\
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-lpspw -ltce -lgeninterface -lbq -lmm -lcons -lperfm -lnbo -ldntmc -lccca\
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-ldimqm -lrdmft -lfcidump -lgwmol -lnwxtb
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-ldimqm -lrdmft -lfcidump -lgwmol -lnwxtb -lbsemol
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# This include file handles configuration of the NW_MODULE_SUBDIRS and
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# NW_MODULE_LIBS macros for what we actually want to build. It
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@ -77,22 +77,22 @@ EXP_alldev = develop $(EXP_all)
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EXP_pnnldev = develop $(EXP_pnnl)
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EXP_qm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
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optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans tce vscf dimqm \
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gwmol
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gwmol bsemol
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EXP_smallqm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
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optim stepper driver vib qmd mcscf property solvation dplot \
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mp2_grad esp etrans vscf nwmd dimqm gwmol
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mp2_grad esp etrans vscf nwmd dimqm gwmol bsemol
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EXP_smallqmmm = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
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optim stepper driver vib qmd mcscf property solvation dplot \
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mp2_grad esp etrans vscf nwmd qmmm prepar analyz dimqm gwmol
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mp2_grad esp etrans vscf nwmd qmmm prepar analyz dimqm gwmol bsemol
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EXP_notce = NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
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optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans vscf dimqm \
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gwmol
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gwmol bsemol
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EXP_tinyqmpw = nwdft property solvation driver ccsd mp2_grad hessian vib nwpw
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EXP_ver2 = prepar gradients mp2_grad stepper vib mcscf \
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optim driver analyz diana
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#plane_wave ... broken? RJH
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EXP_qmandpw = nwpw NWints atomscf ddscf gradients moints nwdft rimp2 hessian bq cons \
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optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans vscf dimqm gwmol
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optim stepper driver ccsd vib mcscf property solvation dplot mp2_grad esp etrans vscf dimqm gwmol bsemol
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EXP_tps = prepar nwmd analyz diana
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EXP_md = prepar nwmd analyz ddscf nwdft gradients esp
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EXP_classical = prepar nwmd analyz
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@ -187,6 +187,7 @@ MODULES := $(patsubst nwpw,nwpw fft,$(MODULES) )
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MODULES := $(patsubst ddscf,ddscf atomscf nwdft NWints gradients,$(MODULES) )
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MODULES := $(patsubst gwmol, gwmol nwdft ddscf gradients hessian atomscf NWints,$(MODULES) )
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MODULES := $(patsubst bsemol, bsemol gwmol nwdft ddscf gradients hessian atomscf NWints,$(MODULES) )
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MODULES := $(patsubst lucia, lucia mp2_grad ddscf nwdft property cphf gradients hessian atomscf NWints moints,$(MODULES) )
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@ -274,6 +275,7 @@ MOD_LIBS := $(patsubst dimqm,-ldimqm,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst rdmft,-lrdmft,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst fcidump,-lfcidump,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst gwmol,-lgwmol,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst bsemol,-lbsemol,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst xtb,-lnwxtb,$(MOD_LIBS) )
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MOD_LIBS := $(patsubst nwc_columbus,-lnwc_columbus,$(MOD_LIBS) )
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MOD_LIBS := $(strip $(MOD_LIBS))
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@ -339,6 +341,7 @@ STUBROUTINES := $(patsubst solvation, solvation,$(STUBROUTINES))
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STUBROUTINES := $(patsubst dimqm,dimqm_addop dimqm_addop_uhf_damp dimqm_addop_uhf dimqm_tidy dimqm_input dimpar_input dimqm_main fock_dim dimqm_prep dim_grid_quadv0 dimqm_lclfld dimqm_polarizability dimqm_broadcast dimqm_Dens2Dipoles dimqm_rohf_calcDIM dimqm_rohf_wrap dimqm_used dimqm_setgo dimqm_getgo dimqm_getenergy dimqm_setlfirst dimqm_getlrsp dimqm_lrsp dimqm_getlclfld dimqm_getgdipeli dimqm_energy dimqm_init,$(STUBROUTINES) )
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#STUBROUTINES := $(patsubst cons, cons_end cons_input cons_add_egrad cons_add_energy cons_init cons_print_summary cons_active,$(STUBROUTINES) )
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STUBROUTINES := $(patsubst gwmol, gw_input gwmol, $(STUBROUTINES) )
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STUBROUTINES := $(patsubst bsemol, bse_input bsemol, $(STUBROUTINES) )
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STUBROUTINES := $(patsubst xtb, xtb_input xtb_energy xtb_energy_gradient, $(STUBROUTINES) )
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STUBROUTINES := $(patsubst nwc_columbus, sifcfg sifwh sodft_aoints, $(STUBROUTINES) )
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STUBROUTINES := $(strip $(STUBROUTINES))
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|
|
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@ -9,7 +9,7 @@
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task_save_state.o task.o task_input.o task_shell_input.o task_num_grad.o \
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task_vscf.o task_property.o task_dntmc.o task_bsse.o \
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task_jefftce.o task_ncc.o task_rfcf.o \
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task_gwmol.o \
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task_gwmol.o task_bsemol.o
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task_aoints.o task_nadtrc.o
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USES_BLAS = task_num_grad.F task_bsse.F
|
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|
|
|
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|
|
@ -163,6 +163,10 @@ c
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logical task_nadtrc
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external task_nadtrc
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|
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logical task_bsemol
|
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external task_bsemol
|
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|
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|
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c logical embed_optimize
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c external embed_optimize
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c
|
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|
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@ -468,6 +472,8 @@ c status=embed_prepare(rtdb)
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status=task_dntmc(rtdb)
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else if (inp_compare(.false., 'gw', operation)) then
|
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status = task_gwmol(rtdb)
|
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else if (inp_compare(.false., 'bse', operation)) then
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status = task_bsemol(rtdb)
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c
|
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c **** check for theories that have specific operations ****
|
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c
|
||||
|
|
|
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140
src/task/task_bsemol.F
Normal file
140
src/task/task_bsemol.F
Normal file
|
|
@ -0,0 +1,140 @@
|
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c
|
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c Task handler for Molecular BSE calcualtions
|
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c Daniel Mejia-Rodriguez, 2022
|
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c
|
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logical function task_bsemol(rtdb)
|
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c
|
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implicit none
|
||||
c
|
||||
#include "errquit.fh"
|
||||
#include "rtdb.fh"
|
||||
#include "mafdecls.fh"
|
||||
#include "inp.fh"
|
||||
#include "stdio.fh"
|
||||
#include "util.fh"
|
||||
#include "global.fh"
|
||||
c
|
||||
integer rtdb
|
||||
c
|
||||
character*32 theory
|
||||
character*255 title
|
||||
integer iproc, ipol
|
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logical oprint, rodft, dftmp2, status, converged, ignore
|
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double precision cputime, walltime
|
||||
c
|
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logical bsemol, task_energy
|
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external bsemol, task_energy
|
||||
c
|
||||
c call ecce_print_module_entry('task gwmol')
|
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c
|
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c Initialization
|
||||
c
|
||||
task_bsemol = .false.
|
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c
|
||||
c Time at the start
|
||||
c
|
||||
cputime = util_cpusec()
|
||||
walltime = util_wallsec()
|
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c
|
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c Invalidate status
|
||||
c
|
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if (.not. rtdb_put( rtdb, 'task:status', mt_log, 1, .false.))
|
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& call errquit('task_bse: failed to invalidate status',0,RTDB_ERR)
|
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c
|
||||
c Print BSE header
|
||||
c
|
||||
oprint = util_print('information', print_low)
|
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if (oprint) then
|
||||
if (.not. rtdb_cget(rtdb, 'title', 1, title)) title = ' '
|
||||
if (ga_nodeid().eq.0) then
|
||||
write(LuOut,*)
|
||||
call util_print_centered(
|
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& LuOut, 'NWChem BSE Module', 40, .true.)
|
||||
write(LuOut,*)
|
||||
write(LuOut,*)
|
||||
if (title.ne.' ') then
|
||||
call util_print_centered(LuOut, title, 40, .false.)
|
||||
write(LuOut,*)
|
||||
write(LuOut,*)
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
c
|
||||
c Check if theory has been specified
|
||||
c
|
||||
if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
|
||||
& call errquit('task_bsemol: theory not specified',0, RTDB_ERR)
|
||||
c
|
||||
c Restrict to DFT for now (SCF could also be used)
|
||||
c
|
||||
if (.not.inp_compare(.false.,'dft',theory))
|
||||
& call errquit('task_bsemol: BSE is only implemented for DFT', 0,
|
||||
& INPUT_ERR)
|
||||
c
|
||||
if (rtdb_get(rtdb, 'dft:rodft', mt_log, 1, rodft))
|
||||
& call errquit('task_bsemol: BSE is not implemented for RODFT', 0,
|
||||
& INPUT_ERR)
|
||||
c
|
||||
if (rtdb_get(rtdb, 'dft:dftmp2', mt_log, 1, dftmp2))
|
||||
& call errquit('task_bsemol: BSE is not implemented for double'//
|
||||
& ' hybrid functionals',0,INPUT_ERR)
|
||||
c
|
||||
if (.not.rtdb_get(rtdb, 'dft:ipol', mt_int, 1, ipol))
|
||||
& call errquit('task_bsemol: failed to read ipol', 0, RTDB_ERR)
|
||||
|
||||
if (.not. rtdb_get(rtdb, 'task:ignore', mt_log, 1, ignore))
|
||||
& ignore = .true.
|
||||
c
|
||||
c Make sure a DFT solution is available
|
||||
c
|
||||
status = rtdb_get(rtdb, 'dft:converged', mt_log, 1, converged)
|
||||
if (.not.status) then
|
||||
status = task_energy(rtdb)
|
||||
if (.not.rtdb_get(rtdb, 'dft:converged', mt_log, 1, converged))
|
||||
& call errquit('task_gwmol: failed to read convergence info',0,
|
||||
& RTDB_ERR)
|
||||
endif
|
||||
|
||||
status = converged
|
||||
|
||||
|
||||
if (ga_nodeid().eq.0) then
|
||||
write(luout,*) " "
|
||||
write(luout,'(29X,A)') "***********************"
|
||||
write(luout,'(29X,A)') "*** BSE ***"
|
||||
write(luout,'(29X,A)') "***********************"
|
||||
write(luout,*) " "
|
||||
|
||||
if (.not.converged) then
|
||||
write(LuOut,*)
|
||||
write(LuOut,'(27X,A)') '!!! WARNING: !!!'
|
||||
write(LuOut,'(27X,A)') '!!! DFT DID NOT CONVERGE !!!'
|
||||
write(LuOut,*)
|
||||
endif
|
||||
|
||||
call util_flush(luout)
|
||||
endif
|
||||
|
||||
if ((.not.status) .and. (.not.ignore))
|
||||
& call errquit('task_bsemol: Energy failure',0,CALC_ERR)
|
||||
c
|
||||
c Actually compute GW
|
||||
c
|
||||
status = bsemol(rtdb)
|
||||
c
|
||||
cputime = util_cpusec() - cputime
|
||||
walltime = util_wallsec() - walltime
|
||||
c
|
||||
if (.not. rtdb_put(rtdb, 'task:status', mt_log, 1, .true.))
|
||||
& call errquit('task_bse: failed to set status',0,
|
||||
& RTDB_ERR)
|
||||
if (.not. rtdb_put(rtdb, 'task:cputime', mt_dbl, 1, cputime))
|
||||
& call errquit('task_bse: failed storing cputime',0,
|
||||
& RTDB_ERR)
|
||||
if (.not. rtdb_put(rtdb, 'task:walltime', mt_dbl, 1, walltime))
|
||||
& call errquit('task_bse: failed storing walltime',0,
|
||||
& RTDB_ERR)
|
||||
c
|
||||
task_bsemol = status
|
||||
c
|
||||
end function
|
||||
Loading…
Add table
Add a link
Reference in a new issue