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Merge pull request #778 from edoapra/master

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NWChem: Open Source High-Performance Computational Chemistry 2023-05-12 14:59:56 -07:00 • committed by GitHub
commit 1dede2f4f2
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3 changed files with 36 additions and 17 deletions
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4
src/config/makefile.h
View file

@ -419,7 +419,7 @@ BUILDING_PYTHON = $(filter $(NWSUBDIRS),python)
# Establish some required defaults which may need overriding
# for some machines
SHELL = /bin/bash
SHELL = /usr/bin/env bash
ARFLAGS = r
FDEBUG = -g
CDEBUG = -g
@ -1502,7 +1502,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
# Linux or Cygwin under Windows running on an x86 using g77
#
NICE = nice -n 2
SHELL := $(NICE) /bin/bash
SHELL := $(NICE) /usr/bin/env bash
ifeq ($(BLASOPT),)
CORE_SUBDIRS_EXTRA += blas

44
src/solvation/cosmo_initialize.F
View file

@ -87,7 +87,7 @@ c
c
me=ga_nodeid()
c
odbug=.false.
odbug=.true.
osome=oprint
call util_print_push
call util_print_rtdb_load(rtdb, 'cosmo')
@ -337,23 +337,34 @@ c get sola,solb,solc,solg,solh,soln parameters, only used if cosmo_smd is tr
c get dielecinf, only used if cosmo_vem is true
c get dielec, always used
c
if(odbug.and.me.eq.0)
& write(luout,*) "calling solv_data"
if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
& dielec,dielecinf, ! slow and fast components
& sola,solb,solc,solg,solh,soln,icds)) then
c
c if set by the user
c
status = rtdb_get(rtdb,'cosmo:dielec',mt_dbl,1,dielec)
status = rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
status = rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
status = rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
status = rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
status = rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
status = rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
status = rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
status = rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
status = status.or.
S rtdb_get(rtdb,'cosmo:dielecinf',mt_dbl,1,dielecinf)
status = status.or.
S rtdb_get(rtdb,'cosmo:sola',mt_dbl,1,sola)
status = status.or.
S rtdb_get(rtdb,'cosmo:solb',mt_dbl,1,solb)
status = status.or.
S rtdb_get(rtdb,'cosmo:solc',mt_dbl,1,solc)
status = status.or.
S rtdb_get(rtdb,'cosmo:solg',mt_dbl,1,solg)
status = status.or.
S rtdb_get(rtdb,'cosmo:solh',mt_dbl,1,solh)
status = status.or.
S rtdb_get(rtdb,'cosmo:soln',mt_dbl,1,soln)
status = status.or.
S rtdb_get(rtdb,'cosmo:icds',mt_int,1,icds)
if(.not.status) then
if(odbug.and.me.eq.0)
& write(luout,*) "calling solv_data"
if(.not.solv_data(solvname_short,solvname_long, !short and long solvent names
& dielec,dielecinf, ! slow and fast components
& sola,solb,solc,solg,solh,soln,icds)) then
call errquit('solv_data failure',0,0)
endif
endif
c
c set sola,solb,solc,solg,solh,soln,icds parameters (either from
@ -418,11 +429,16 @@ c write(luout,'(A)') " after solv_data"
if (soln.lt.zero) call errquit
$ ('cosmo_initialize: illegal/undefined value for soln',0,0)
else
if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water')
T then
icds = 2
else
write(luout,'(A,I1)') " icds: ",icds
call errquit
$ ('cosmo_initialize: illegal value for icds',0,0)
endif
endif
endif
endif
c
c set cosmo radii to smd radii if do_cosmo_smd is true; if the radii

5
src/solvation/solv_data.F
View file

@ -17,6 +17,7 @@ c
c
c get the solvent data
c
write(6,*)' SSSSSSSSSSSSSSS'
if (solvname_short.eq.'h2o') solvname_long='water' ! default
eps=0d0
epsinf=0d0
@ -24,7 +25,7 @@ c
& EPS,EPSINF,
& SOLA,SOLB,SOLC,SOLG,SOLH,SOLN)
if(eps.eq.0d0.and.epsinf.eq.0d0) then
cdbg write(6,*) ' no data from solv_data'
write(6,*) ' no data from solv_data'
solv_data=.false.
return
endif
@ -35,6 +36,8 @@ c
if (solvname_short.ne.'h2o'.and.solvname_long.ne.'water')
& icds = 2
c
write(6,*) ' icds ',icds
write(6,*) solvname_short, solvname_long
return
end
c